Diff of the two buildlogs: -- --- b1/build.log 2025-01-02 12:13:09.368128719 +0000 +++ b2/build.log 2025-01-02 15:55:22.092762449 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Wed Jan 1 17:12:41 -12 2025 -I: pbuilder-time-stamp: 1735794761 +I: Current time: Thu Feb 5 08:36:22 +14 2026 +I: pbuilder-time-stamp: 1770230182 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -34,52 +34,84 @@ 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/1479143/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/2175952/tmp/hooks/D01_modify_environment starting +debug: Running on ionos15-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 Feb 4 18:44 /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/2175952/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/2175952/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=20 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='85a6345ca7dc4c4c96017792638a3ca9' - 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='1479143' - PS1='# ' - PS2='> ' + INVOCATION_ID=df5c7f075444457a83f92ee837fb4e86 + 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=2175952 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.HFMZf9tS/pbuilderrc_pRXk --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.HFMZf9tS/b1 --logfile b1/build.log nwchem_7.2.3-7.dsc' - SUDO_GID='110' - SUDO_UID='105' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://46.16.76.132:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.HFMZf9tS/pbuilderrc_44eQ --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.HFMZf9tS/b2 --logfile b2/build.log nwchem_7.2.3-7.dsc' + SUDO_GID=111 + SUDO_UID=106 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://213.165.73.152:3128 I: uname -a - Linux ionos1-amd64 6.1.0-28-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.119-1 (2024-11-22) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.11.10+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.11.10-1~bpo12+1 (2024-12-19) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/1479143/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Nov 22 2024 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/2175952/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -336,7 +368,7 @@ Get: 183 http://deb.debian.org/debian trixie/main amd64 python3.12-dev amd64 3.12.8-3 [505 kB] Get: 184 http://deb.debian.org/debian trixie/main amd64 python3-dev amd64 3.12.8-1 [26.1 kB] Get: 185 http://deb.debian.org/debian trixie/main amd64 libscalapack-mpich-dev amd64 2.2.1-7+b1 [11.3 kB] -Fetched 170 MB in 4s (48.3 MB/s) +Fetched 170 MB in 12s (14.5 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 ... 19964 files and directories currently installed.) @@ -935,8 +967,8 @@ Setting up tzdata (2024b-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Thu Jan 2 05:15:31 UTC 2025. -Universal Time is now: Thu Jan 2 05:15:31 UTC 2025. +Local time is now: Wed Feb 4 18:52:27 UTC 2026. +Universal Time is now: Wed Feb 4 18:52:27 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -1134,7 +1166,11 @@ 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/2175952/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/2175952/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 @@ -1147,7 +1183,7 @@ make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.3' rm -rf /build/reproducible-path/nwchem-7.2.3/pristine-src /build/reproducible-path/nwchem-7.2.3/build-mpich /build/reproducible-path/nwchem-7.2.3/build-openmpi dh_testdir -(cd /build/reproducible-path/nwchem-7.2.3/src && make -j 20 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/src && make -j 42 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src' ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** make -C config -f make_nwchem_config NWCHEM_MODULES=""pnnl"" @@ -1161,17 +1197,17 @@ 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/$routine/g stub.skeleton >> ../stubs.F ; \ done +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo The following subdirectories are built: >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F -echo The following subdirectories are built: >> NWCHEM_CONFIG echo "NW_MODULE_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 +cat util_module_avail_F.end >> ../util/util_module_avail.F echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h @@ -1183,8 +1219,6 @@ echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest 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 >> NWCHEM_CONFIG echo "No extra configuration libraries were added " >> NWCHEM_CONFIG make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/config' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src' ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** @@ -1206,10 +1240,8 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/include' Making realclean in basis make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/basis' -libfakeroot internal error: payload not recognized! ( cd /build/reproducible-path/nwchem-7.2.3/src/config; make /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x ; ) make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/config' -libfakeroot internal error: payload not recognized! gcc -g -o /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x depend.c /bin/rm -f depend.o make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/config' @@ -1229,7 +1261,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/basis' Making realclean in geom make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/geom' -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/libnwcutil.a make clean @@ -1246,11 +1277,7 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/geom' Making realclean in inp make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/inp' -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 -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwcutil.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/inp' @@ -1266,12 +1293,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/inp' Making realclean in input make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/input' -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/libnwctask.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/input' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwctask.a ] ; then \ echo input_parse.o input_mem.o memory_input.o input_set.o input_title.o get_inp_file.o memory_def.o speech_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwctask.a ; \ @@ -1341,7 +1366,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/rtdb' Making realclean in task make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/task' -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/libnwctask.a make clean @@ -1358,9 +1382,7 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/task' Making realclean in symmetry make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/symmetry' -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 -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwcutil.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/symmetry' @@ -1376,10 +1398,8 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/symmetry' Making realclean in util make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/util' -libfakeroot internal error: payload not recognized! bash: line 1: /build/reproducible-path/nwchem-7.2.3/src/tools/install/bin/ga-config: No such file or directory /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 -libfakeroot internal error: payload not recognized! bash: line 1: /build/reproducible-path/nwchem-7.2.3/src/tools/install/bin/ga-config: No such file or directory Making realclean in md5 make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/util/md5' @@ -1422,7 +1442,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/util' Making realclean in peigs make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/peigs' -libfakeroot internal error: payload not recognized! (cd ./src/c; make clean) make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/peigs/src/c' rm -f *.o maxx.f F*.f @@ -1430,8 +1449,6 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/peigs/src/c' (cd ./src/f77; make clean) make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/peigs/src/f77' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f *.o rm -f *.s rm -f dgetavec.f dlaebz2.f \ @@ -1441,7 +1458,6 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/peigs/src/f77' (cd ./comm; make clean) make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/peigs/comm' -libfakeroot internal error: payload not recognized! rm -f *.o rm -f mxbrod.f rm -f mxcombv1.f @@ -1489,10 +1505,7 @@ 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! /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 -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libcons.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/cons' @@ -1508,9 +1521,7 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/cons' Making realclean in NWints make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/NWints' -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 -libfakeroot internal error: payload not recognized! Making realclean in simint make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/NWints/simint' Making realclean in module @@ -1873,12 +1884,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/NWints' Making realclean in atomscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/atomscf' -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/libguess.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/atomscf' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libguess.a ] ; then \ echo orderd.o atcond.o denat.o hamild.o outpud.o teigd.o atomd.o denmad.o jacod.o pdfded.o tracd.o cmergd.o densid.o densid_z.o oeigd.o shalfd.o trafsd.o creded.o square.o tramad.o datoms.o guess_mem.o starcd.o writel.o printbasis.o atscf_ecp.o atscf_atscf.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libguess.a ; \ @@ -1892,8 +1901,6 @@ Making realclean in ddscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/ddscf' /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 -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! Making realclean in fast make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/ddscf/fast' rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libddscf.a @@ -1954,8 +1961,6 @@ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libmoints.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/moints' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libmoints.a ] ; then \ echo atwtest.o direct_mp2.o mointdriver.o moints_1e.o moints_dbg.o moints_gsh1.o moints_mem.o moints_mp2.o moints_stats.o moints_full.o sifs0.o sifs1.o moints_cutil.o moints_aodisk.o moints_2x.o moints_6x.o moints_semi.o moints_aux2.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libmoints.a ; \ @@ -1969,7 +1974,6 @@ Making realclean in nwdft make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwdft' /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I./include -I./grid -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 -libfakeroot internal error: payload not recognized! Making realclean in include make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwdft/include' rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/ @@ -2727,12 +2731,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/stepper' Making realclean in driver make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/driver' -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/libdriver.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/driver' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libdriver.a ] ; then \ echo opt_drv.o oniom.o lbfgs.o lbfgs-b.o lbfgs-b_driver.o lbfgs_driver.o lbfgs_utils.o socket_driver.o driver_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libdriver.a ; \ @@ -2824,7 +2826,6 @@ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/liboptim.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/optim' -libfakeroot internal error: payload not recognized! Making clean in deloc make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/optim/deloc' rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -2888,7 +2889,6 @@ Making realclean in cphf make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/cphf' /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 -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libcphf.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/cphf' @@ -2904,8 +2904,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/cphf' Making realclean in ccsd make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/ccsd' -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/libccsd.a make clean @@ -2926,9 +2924,6 @@ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libvib.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/vib' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libvib.a ] ; then \ echo vib_bcalc.o vib_bend.o vib_bstr.o vib_cebdab.o vib_chkhess.o vib_clean.o vib_cross.o vib_dsquar.o vib_dtrngl.o vib_eckart.o vib_gtors.o vib_hmass.o vib_libe.o vib_nmass.o vib_prdata.o vib_prntpd.o vib_rdinp.o vib_setup.o vib_tors.o vib_transp.o vib_vib.o vib_wmatrix.o vib_wrtfreq.o vib_zmatin.o vib_intense.o vib_istep.o vib_thermo.o vib_phonon.o vib_zone_input.o vib_input.o vib_callg.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libvib.a ; \ @@ -2983,7 +2978,6 @@ Making realclean in prepar make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/prepar' /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 -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libprepar.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/prepar' @@ -2999,7 +2993,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/prepar' Making realclean in esp make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/esp' -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/libesp.a make clean @@ -3060,7 +3053,6 @@ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libhessian.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/hessian' -libfakeroot internal error: payload not recognized! Making clean in analytic make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/hessian/analytic' Making clean in dft @@ -3094,7 +3086,6 @@ Making realclean in selci make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/selci' /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 -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libselci.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/selci' @@ -3111,7 +3102,6 @@ Making realclean in dplot make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/dplot' /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 -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libdplot.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/dplot' @@ -3128,7 +3118,6 @@ Making realclean in mp2_grad make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/mp2_grad' /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 -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libmp2.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/mp2_grad' @@ -3161,11 +3150,9 @@ Making realclean in property make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/property' /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I../nwdft/include -I../ddscf -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 -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libproperty.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/property' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libproperty.a ] ; then \ echo hnd_efgmap.o hnd_efgmap_z4.o hnd_elfmap.o hnd_elpmap.o hnd_eldmap.o hnd_elpiso.o hnd_spind.o hnd_elfcon.o hnd_elfcon_symm.o hnd_mtpcon.o hnd_mtpole.o prop_input.o prop.o prp.o hnd_mulken.o wnbofile.o wefgfile.o whypfile.o wgshiftfile.o wshldfile.o hnd_prp_get_dens.o hnd_prp_vec_read.o hnd_prop_dens_make.o hnd_property.o giaofock.o hnd_giaox.o hnd_hyperfine_zora.o hnd_gshift_zora.o hnd_giaox_zora.o int_giao_1ega.o giao_aotomo.o hnd_diag.o hnd_spinspin.o hnd_sdfc.o hnd_psoten.o hnd_dsoten.o prop_atom.o aoresponse_driver.o aoresponse_driver_new.o int_mpole_1ega.o aoresponse.o aoresponse_beta.o aor_write_roadata.o aoresponse_beta2.o fiao_f1_movecs.o aor_r1_tensor.o aor_r1_tensor_giao.o aor_r1_beta.o aor_r1_beta_anl.o giao_b1_movecs.o fiao_b1_movecs.o get_vecB1.o get_vecF1.o aor_get_fiaoints.o aor_get_giaoints.o aoresponse_giao_rhs.o get_alfaorbeta_reim.o CalcPerturbedTDPmat1.o CalcPerturbedTDPmat1_opt.o localization_driver.o ibo_localization.o pm_localization.o hnd_vec_write.o giao_b1_movecs_tools.o aor_r1_beta_anl_tools.o task_raman.o raman_input.o raman.o waimfile.o hnd_eldmap_grid.o prop_moldenfile.o prop_grid.o prop_polfromsos.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libproperty.a ; \ @@ -3179,8 +3166,6 @@ Making realclean in solvation make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/solvation' /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I../nwdft/include -I../ddscf -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 -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libsolvation.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/solvation' @@ -6520,7 +6505,6 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/nwpwlib/K1dB' Making clean in C1dB make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/nwpwlib/C1dB' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwpwlib.a ] ; then \ echo C1dB.o C1dB-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwpwlib.a ; \ @@ -6701,7 +6685,6 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/nwpwlib/linesearch' Making clean in timing make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/nwpwlib/timing' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwpwlib.a ] ; then \ echo nwpw_timing.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwpwlib.a ; \ @@ -6810,7 +6793,6 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/libraryps' Making clean in pspw make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/pspw' -libfakeroot internal error: payload not recognized! Making clean in lib make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/pspw/lib' Making clean in psi @@ -7313,7 +7295,6 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/paw/paw_xc' Making clean in paw_force make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/paw/paw_force' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libpaw.a ] ; then \ echo paw_force.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libpaw.a ; \ @@ -7406,7 +7387,6 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/band/structure' Making clean in cpsd make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/band/cpsd' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libband.a ] ; then \ echo band_sd.o band_cpmd.o band_inner_loop.o band_inner_loop_md.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libband.a ; \ @@ -7609,7 +7589,6 @@ make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/ofpw/lib/chi' Making clean in electron make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/ofpw/lib/electron' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libofpw.a ] ; then \ echo chi_H.o chi_Hv4.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libofpw.a ; \ @@ -7666,11 +7645,7 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw' Making realclean in fft make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/fft' -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 -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! Making realclean in pfft1.0 make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/fft/pfft1.0' Making realclean in fftpack @@ -7808,16 +7783,11 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/fft' Making realclean in python make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/python' -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/include/python3.12 -I/usr/include/python3.12 -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 -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwpython.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/python' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwpython.a ] ; then \ echo python_input.o task_python.o nwchem_wrap.o nw_inp_from_string.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwpython.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwpython.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ @@ -7829,12 +7799,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/python' Making realclean in analyz make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/analyz' -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/libanalyze.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/analyz' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libanalyze.a ] ; then \ echo ana_angle.o ana_atrad.o ana_bond.o ana_chgdst.o ana_data.o ana_define.o ana_diel.o ana_esppt.o ana_finish.o ana_groups.o ana_hbond.o ana_index.o ana_init.o ana_inirms.o ana_initx.o ana_input.o ana_pltgrd.o ana_rama.o ana_rdhdr.o ana_rdf.o ana_rdfram.o ana_rdref.o ana_rdtop.o ana_report.o ana_rmsdev.o ana_rtdbin.o ana_select.o ana_sizref.o ana_tag.o ana_task.o ana_torsion.o ana_wtfram.o ana_wthdr.o ana_wrtpdb.o ana_wrtxyz.o ana_xaver.o ana_covar.o analyz.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libanalyze.a ; \ @@ -7863,13 +7831,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/nwmd' Making realclean in cafe make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/cafe' -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/libcafe.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/cafe' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libcafe.a ] ; then \ echo cf_d.o cf_fp.o cf_f.o cf_finish.o cf_forces.o cf_forcep.o cf_hopping.o cf_induce.o cf_init.o cf_list.o cf_main.o cf_pairs.o cf_pbc.o cf_rdgeom.o cf_shake.o cf_grid.o cf_rdtop.o cf_uhop.o pme_init.o pme_fft.o pme_grid.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libcafe.a ; \ @@ -7883,11 +7848,9 @@ Making realclean in space make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/space' /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 -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libspace.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/space' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libspace.a ] ; then \ echo sp_init.o sp_main.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libspace.a ; \ @@ -7901,11 +7864,9 @@ Making realclean in drdy make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/drdy' /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 -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libdrdy.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/drdy' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libdrdy.a ] ; then \ echo atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libdrdy.a ; \ @@ -7918,14 +7879,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/drdy' Making realclean in vscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/vscf' -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 -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libvscf.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/vscf' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libvscf.a ] ; then \ echo vscf_input.o vscf.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libvscf.a ; \ @@ -7938,13 +7895,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/vscf' Making realclean in qmmm make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/qmmm' -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/libqmmm.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/qmmm' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libqmmm.a ] ; then \ echo qmmm.o task_qmmm_gradient.o mm_interface.o qmmm_link.o qmmm_data.o qmmm_lbfgsb.o qmmm_utils.o task_qmmm_energy.o qmmm_main.o qmmm_check_forces.o qmmm_bq.o qmmm_esp.o qmmm_cons.o qmmm_geom.o qmmm_bq_data.o task_qmmm_optimize.o task_qmmm_dynamics.o qmmm_output.o mm_utils.o qmmm_input.o qmmm_pes.o qmmm_property.o task_qmmm_fep.o task_qmmm_abc.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libqmmm.a ; \ @@ -7990,7 +7944,6 @@ Making realclean in tce make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/tce' /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I./include -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 -libfakeroot internal error: payload not recognized! Making realclean in include make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/tce/include' rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/ @@ -8118,7 +8071,6 @@ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libtce.a make clean make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/tce/cr-eomccsd_t' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libtce.a ] ; then \ echo c1_c1.o c2_c2.o cr_eomccsd_t.o cr_eomccsd_t_gr.o t2t12.o nr0.o c1excit2.o c2excit2.o q3rexpt2.o cr_s_m3.o cr_eomccsd_t_n2.o cr_eomccsd_t_n2_1.o cr_eomccsd_t_n2_1_1.o offset_cr_eomccsd_t_n2_1_1.o cr_eomccsd_t_n2_1_1_1.o offset_cr_eomccsd_t_n2_1_1_1.o cr_eomccsd_t_n2_1_1_2.o cr_eomccsd_t_n2_1_1_2_1.o offset_cr_eomccsd_t_n2_1_1_2_1.o cr_eomccsd_t_n2_1_1_2_2.o cr_eomccsd_t_n2_1_1_3.o cr_eomccsd_t_n2_1_2.o cr_eomccsd_t_n2_1_3.o cr_eomccsd_t_n2_1_3_1.o offset_cr_eomccsd_t_n2_1_3_1.o cr_eomccsd_t_n2_1_3_2.o cr_eomccsd_t_n2_1_3_2_1.o offset_cr_eomccsd_t_n2_1_3_2_1.o cr_eomccsd_t_n2_1_3_3.o cr_eomccsd_t_n2_1_4.o cr_eomccsd_t_n2_1_4_1.o offset_cr_eomccsd_t_n2_1_4_1.o cr_eomccsd_t_n2_1_5.o cr_eomccsd_t_n2_1_5_1.o offset_cr_eomccsd_t_n2_1_5_1.o cr_eomccsd_t_n2_1_6.o cr_eomccsd_t_n2_1_6_1.o offset_cr_eomccsd_t_n2_1_6_1.o cr_eomccsd_t_n2_1_7.o cr_eomccsd_t_n2_1_7_1.o offset_cr_eomccsd_t_n2_1_7_1.o cr_eomccsd_t_n2_1_7_2.o cr_eomccsd_t_n2_1_8.o cr_eomccsd_t_n2_1_8_1.o offset_cr_eomccsd_t_n2_1_8_1.o cr_eomccsd_t_n2_1_8_2.o cr_eomccsd_t_n2_1_9.o cr_eomccsd_t_n2_2.o cr_eomccsd_t_n2_2_1.o offset_cr_eomccsd_t_n2_2_1.o cr_eomccsd_t_n2_2_1_1.o offset_cr_eomccsd_t_n2_2_1_1.o cr_eomccsd_t_n2_2_1_2.o cr_eomccsd_t_n2_2_1_3.o cr_eomccsd_t_n2_2_1_4.o cr_eomccsd_t_n2_3.o cr_eomccsd_t_n2_3_1.o offset_cr_eomccsd_t_n2_3_1.o cr_eomccsd_t_n2_3_2.o cr_eomccsd_t_n2_3_2_1.o offset_cr_eomccsd_t_n2_3_2_1.o cr_eomccsd_t_n2_3_3.o cr_eomccsd_t_n2_3_3_1.o offset_cr_eomccsd_t_n2_3_3_1.o cr_eomccsd_t_n2_3_3_2.o cr_eomccsd_t_n2_3_4.o cr_eomccsd_t_n2_4.o cr_eomccsd_t_n2_4_1.o offset_cr_eomccsd_t_n2_4_1.o cr_eomccsd_t_n2_4_1_1.o offset_cr_eomccsd_t_n2_4_1_1.o cr_eomccsd_t_n2_4_1_2.o cr_eomccsd_t_n2_4_1_2_1.o offset_cr_eomccsd_t_n2_4_1_2_1.o cr_eomccsd_t_n2_4_1_3.o cr_eomccsd_t_n2_4_1_3_1.o offset_cr_eomccsd_t_n2_4_1_3_1.o cr_eomccsd_t_n2_4_1_4.o cr_eomccsd_t_n2_4_2.o cr_eomccsd_t_n2_4_2_1.o offset_cr_eomccsd_t_n2_4_2_1.o cr_eomccsd_t_n2_4_2_2.o cr_eomccsd_t_n2_4_2_2_1.o offset_cr_eomccsd_t_n2_4_2_2_1.o cr_eomccsd_t_n2_4_2_2_2.o cr_eomccsd_t_n2_4_2_3.o cr_eomccsd_t_n2_4_2_4.o cr_eomccsd_t_n2_5.o cr_eomccsd_t_n2_5_1.o offset_cr_eomccsd_t_n2_5_1.o cr_eomccsd_t_n2_5_2.o cr_eomccsd_t_n2_5_2_1.o offset_cr_eomccsd_t_n2_5_2_1.o cr_eomccsd_t_n2_5_2_2.o cr_eomccsd_t_n2_5_2_2_1.o offset_cr_eomccsd_t_n2_5_2_2_1.o cr_eomccsd_t_n2_5_2_2_2.o cr_eomccsd_t_n2_5_2_3.o cr_eomccsd_t_n2_5_3.o cr_eomccsd_t_n2_5_3_1.o offset_cr_eomccsd_t_n2_5_3_1.o cr_eomccsd_t_n2_5_3_2.o cr_eomccsd_t_n2_5_4.o cr_eomccsd_t_n2_5_4_1.o offset_cr_eomccsd_t_n2_5_4_1.o cr_eomccsd_t_n2_5_4_2.o cr_eomccsd_t_n2_5_5.o cr_eomccsd_t_n2_5_5_1.o offset_cr_eomccsd_t_n2_5_5_1.o cr_eomccsd_t_n2_5_5_2.o cr_eomccsd_t_n2_5_6.o cr_eomccsd_t_n2_6.o cr_eomccsd_t_n2_6_1.o offset_cr_eomccsd_t_n2_6_1.o cr_eomccsd_t_n2_6_2.o cr_eomccsd_t_n2_6_3.o cr_eomccsd_t_n2_6_3_1.o offset_cr_eomccsd_t_n2_6_3_1.o cr_eomccsd_t_n2_6_3_2.o cr_eomccsd_t_n2_6_4.o creomccsd_t_n2_mem.o q3rexpt2_6dts.o creomccsd_t_n2_mem_6dts.o cr_eomccsd_t_6dts.o cr_ccsd_t_N_6dts.o cr_ccsd_t_E_6dts.o cr_eomccsd_t_6dts_d4d5_parallel.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libtce.a ; \ @@ -8434,7 +8386,6 @@ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libtce.a make clean make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/tce/ucc4' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libtce.a ] ; then \ echo ucc4_e_new.o ucc4_t1_new.o ucc4_t2.o ucc4_t2_t2_v_t.o ucc4_t3.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libtce.a ; \ @@ -8704,7 +8655,6 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/tce/mrcc/ccsd_t' Making clean in uss make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/tce/mrcc/uss' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libtce.a ] ; then \ echo tce_uss_offdiagonal_1.o tce_uss_offdiagonal_2.o tce_uss_offdiagonal_3.o tce_uss_offdiagonal_4.o ccsd_r3.o ccsd_r4.o tce_uss_aux.o tce_uss_T1_R1.o tce_uss_T2_R2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libtce.a ; \ @@ -9048,7 +8998,6 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/tce/ipccsd' Making clean in ccsdt make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/tce/ccsdt' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libtce.a ] ; then \ echo ccsdt_e.o ccsdt_t1.o ccsdt_t2.o ccsdt_t3.o ccsdt_t1a.o ccsdt_t2a.o ccsdt_t3a.o ccsdt_t3_1.o ccsdt_t3_1_1.o OFFSET_ccsdt_t3_1_1.o ccsdt_t3_1_2.o ccsdt_t3_1_2_1.o OFFSET_ccsdt_t3_1_2_1.o ccsdt_t3_1_2_2.o ccsdt_t3_1_2_2_1.o OFFSET_ccsdt_t3_1_2_2_1.o ccsdt_t3_1_2_2_2.o ccsdt_t3_1_2_3.o ccsdt_t3_1_3.o ccsdt_t3_1_3_1.o OFFSET_ccsdt_t3_1_3_1.o ccsdt_t3_1_3_2.o ccsdt_t3_1_4.o ccsdt_t3_1_4_1.o OFFSET_ccsdt_t3_1_4_1.o ccsdt_t3_1_4_2.o ccsdt_t3_1_5.o ccsdt_t3_1_5_1.o OFFSET_ccsdt_t3_1_5_1.o ccsdt_t3_1_5_2.o ccsdt_t3_1_6.o ccsdt_t3_1_7.o ccsdt_t3_2.o ccsdt_t3_2_1.o OFFSET_ccsdt_t3_2_1.o ccsdt_t3_2_2.o ccsdt_t3_2_3.o ccsdt_t3_2_3_1.o OFFSET_ccsdt_t3_2_3_1.o ccsdt_t3_2_3_2.o ccsdt_t3_2_4.o ccsdt_t3_2_5.o ccsdt_t3_3.o ccsdt_t3_3_1.o OFFSET_ccsdt_t3_3_1.o ccsdt_t3_3_2.o ccsdt_t3_3_2_1.o OFFSET_ccsdt_t3_3_2_1.o ccsdt_t3_3_2_2.o ccsdt_t3_3_3.o ccsdt_t3_3_4.o ccsdt_t3_4.o ccsdt_t3_4_1.o OFFSET_ccsdt_t3_4_1.o ccsdt_t3_4_2.o ccsdt_t3_4_3.o ccsdt_t3_5.o ccsdt_t3_5_1.o OFFSET_ccsdt_t3_5_1.o ccsdt_t3_5_2.o ccsdt_t3_5_2_1.o OFFSET_ccsdt_t3_5_2_1.o ccsdt_t3_5_2_2.o ccsdt_t3_5_3.o ccsdt_t3_6.o ccsdt_t3_6_1.o OFFSET_ccsdt_t3_6_1.o ccsdt_t3_6_2.o ccsdt_t3_6_3.o ccsdt_t3_7.o ccsdt_t3_8.o ccsdt_t3_8_1.o OFFSET_ccsdt_t3_8_1.o ccsdt_t3_8_1_1.o OFFSET_ccsdt_t3_8_1_1.o ccsdt_t3_8_1_2.o ccsdt_t3_8_1_2_1.o OFFSET_ccsdt_t3_8_1_2_1.o ccsdt_t3_8_1_2_2.o ccsdt_t3_8_1_3.o ccsdt_t3_8_1_4.o ccsdt_t3_8_2.o ccsdt_t3_8_2_1.o OFFSET_ccsdt_t3_8_2_1.o ccsdt_t3_8_2_2.o ccsdt_t3_8_3.o ccsdt_t3_8_3_1.o OFFSET_ccsdt_t3_8_3_1.o ccsdt_t3_8_3_2.o ccsdt_t3_8_4.o ccsdt_t3_8_5.o ccsdt_t3_8_5_1.o OFFSET_ccsdt_t3_8_5_1.o ccsdt_t3_9.o ccsdt_t3_9_1.o OFFSET_ccsdt_t3_9_1.o ccsdt_t3a_1.o ccsdt_t3a_1_1.o OFFSET_ccsdt_t3a_1_1.o ccsdt_t3a_1_2.o ccsdt_t3a_1_2_1.o OFFSET_ccsdt_t3a_1_2_1.o ccsdt_t3a_1_2_2.o ccsdt_t3a_1_2_2_1.o OFFSET_ccsdt_t3a_1_2_2_1.o ccsdt_t3a_1_2_2_2.o ccsdt_t3a_1_2_3.o ccsdt_t3a_1_3.o ccsdt_t3a_1_3_1.o OFFSET_ccsdt_t3a_1_3_1.o ccsdt_t3a_1_3_2.o ccsdt_t3a_1_4.o ccsdt_t3a_1_4_1.o OFFSET_ccsdt_t3a_1_4_1.o ccsdt_t3a_1_4_2.o ccsdt_t3a_1_5.o ccsdt_t3a_1_5_1.o OFFSET_ccsdt_t3a_1_5_1.o ccsdt_t3a_1_5_2.o ccsdt_t3a_1_6.o ccsdt_t3a_1_7.o ccsdt_t3a_2.o ccsdt_t3a_2_1.o OFFSET_ccsdt_t3a_2_1.o ccsdt_t3a_2_2.o ccsdt_t3a_2_3.o ccsdt_t3a_2_3_1.o OFFSET_ccsdt_t3a_2_3_1.o ccsdt_t3a_2_3_2.o ccsdt_t3a_2_4.o ccsdt_t3a_2_5.o ccsdt_t3a_3.o ccsdt_t3a_3_1.o OFFSET_ccsdt_t3a_3_1.o ccsdt_t3a_3_2.o ccsdt_t3a_3_2_1.o OFFSET_ccsdt_t3a_3_2_1.o ccsdt_t3a_3_2_2.o ccsdt_t3a_3_3.o ccsdt_t3a_3_4.o ccsdt_t3a_4.o ccsdt_t3a_4_1.o OFFSET_ccsdt_t3a_4_1.o ccsdt_t3a_4_2.o ccsdt_t3a_4_3.o ccsdt_t3a_5.o ccsdt_t3a_5_1.o OFFSET_ccsdt_t3a_5_1.o ccsdt_t3a_5_2.o ccsdt_t3a_5_2_1.o OFFSET_ccsdt_t3a_5_2_1.o ccsdt_t3a_5_2_2.o ccsdt_t3a_5_3.o ccsdt_t3a_6.o ccsdt_t3a_6_1.o OFFSET_ccsdt_t3a_6_1.o ccsdt_t3a_6_2.o ccsdt_t3a_6_3.o ccsdt_t3a_7.o ccsdt_t3a_8.o ccsdt_t3a_8_1.o OFFSET_ccsdt_t3a_8_1.o ccsdt_t3a_8_1_1.o OFFSET_ccsdt_t3a_8_1_1.o ccsdt_t3a_8_1_2.o ccsdt_t3a_8_1_2_1.o OFFSET_ccsdt_t3a_8_1_2_1.o ccsdt_t3a_8_1_2_2.o ccsdt_t3a_8_1_3.o ccsdt_t3a_8_1_4.o ccsdt_t3a_8_2.o ccsdt_t3a_8_2_1.o OFFSET_ccsdt_t3a_8_2_1.o ccsdt_t3a_8_2_2.o ccsdt_t3a_8_3.o ccsdt_t3a_8_3_1.o OFFSET_ccsdt_t3a_8_3_1.o ccsdt_t3a_8_3_2.o ccsdt_t3a_8_4.o ccsdt_t3a_8_5.o ccsdt_t3a_8_5_1.o OFFSET_ccsdt_t3a_8_5_1.o ccsdt_t3a_9.o ccsdt_t3a_9_1.o OFFSET_ccsdt_t3a_9_1.o acolo.o acolo_o.o acolo_o_1p.o acolo_o_2p.o acolo_1p_2h.o acolo_2h.o acolo_1h.o acolo_1p_1h.o acolo_2p_1h.o acolo_1p.o acolo_1a_2h.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libtce.a ; \ @@ -9205,7 +9154,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/bq' Making realclean in mm make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/mm' -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/libmm.a make clean @@ -9238,13 +9186,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/cons' Making realclean in perfm make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/perfm' -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 -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libperfm.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/perfm' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libperfm.a ] ; then \ echo perfm_start.o perfm_end.o perfm_flop.o dist.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libperfm.a ; \ @@ -9257,9 +9202,7 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/perfm' Making realclean in dntmc make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/dntmc' -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 -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libdntmc.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/dntmc' @@ -9291,10 +9234,7 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/dangchang' Making realclean in ccca make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/ccca' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I../basis -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 -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libccca.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/ccca' @@ -9310,13 +9250,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/ccca' Making realclean in dimqm make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/dimqm' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I../nwdft/include -I../ddscf -I../util -I../nwdft/grid -I../NWints/hondo -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/libdimqm.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/dimqm' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libdimqm.a ] ; then \ echo dimqm_input.o dimpar_input.o dimqm_prep.o dimqm_main.o dimqm_polarizability.o dimqm_f2d.o dimqm_iterative.o qmr_real.o qmr_complex.o matvecReal.o matvecComplex.o dimqm_EqmE.o t2.o pphilo.o dimqm_fldpot.o dimqm_EqmN.o dimqm_printAtomicDipoles.o dimqm_energy.o dimqm_printDipole.o dimqm_Dens2Dipoles.o dimqm_indDipoles.o dimqm_printAtoms.o dimqm_addop.o dimqm_lclfld.o seeded_qmr_real.o qmr_seed_real.o seeded_qmr_real_augment.o dimqm_tidy.o qmr_seed_complex.o seeded_qmr_complex.o dimqm_broadcast.o CubicSpline.o dim_fock_xc.o dim_getv.o dim_tabcd.o dim_eval_fnl.o dim_grid_quadv0.o dim_grid_quadv0a.o dim_grid_quadv0b.o dimqm_seeding.o dimqm_rohf.o dimqm_util.o dimqm_addop_uhf.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libdimqm.a ; \ @@ -9329,11 +9266,7 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/dimqm' Making realclean in fcidump make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/fcidump' -libfakeroot internal error: payload not recognized! -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 -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libfcidump.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/fcidump' @@ -9349,7 +9282,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/fcidump' Making realclean in gwmol make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/gwmol' -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I./ -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/libgwmol.a make clean @@ -9406,9 +9338,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/64to32blas' Making realclean in config make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/config' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /bin/rm -f /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x depend.o /bin/rm -f nwchem_config.h NWCHEM_CONFIG make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/config' @@ -9417,7 +9346,7 @@ rm -f util/util_version.F rm -f mpi_include.txt ga_cppflags.txt ga_ldflags.txt ga_use_scalapack.txt oblas_ompcheck_done.txt make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src' -(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 20 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 42 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc' Making realclean in prog make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc' @@ -9488,17 +9417,17 @@ export GA_INCLUDE_PATH=/usr; \ export LIBDIR=${NWCHEM_TOP}/lib/LINUX64; \ mkdir -p ${NWCHEM_TOP}/bin/${NWCHEM_TARGET}; \ - (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 20 nwchem_config); \ + (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 42 nwchem_config); \ if [ "x64" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 20 64_to_32) ; \ + (cd ${NWCHEM_TOP}/src && make -j 42 64_to_32) ; \ find ${NWCHEM_TOP}/src -name include_stamp | xargs rm -f; \ find ${NWCHEM_TOP}/src -name dependencies | xargs rm -f; \ fi; \ - (cd ${NWCHEM_TOP}/src && make -j 20); \ - (cd ${NWCHEM_TOP}/src/util && make -j 20); \ - (cd ${NWCHEM_TOP}/src && make -j 20 link); \ + (cd ${NWCHEM_TOP}/src && make -j 42); \ + (cd ${NWCHEM_TOP}/src/util && make -j 42); \ + (cd ${NWCHEM_TOP}/src && make -j 42 link); \ if [ "x64" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 20 32_to_64); \ + (cd ${NWCHEM_TOP}/src && make -j 42 32_to_64); \ fi; \ cp ${NWCHEM_TOP}/bin/LINUX64/nwchem ${NWCHEM_TOP}/bin/LINUX64/nwchem.${mpi_flavor}; \ done @@ -9516,23 +9445,23 @@ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F -for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest 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 "# Request modules from user: pnnl" >> nwchem_config.h cat util_module_avail_F.end >> ../util/util_module_avail.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h 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 "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 +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 +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/$routine/g stub.skeleton >> ../stubs.F ; \ +done echo "CONFIG_LIBS = " >> nwchem_config.h echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG @@ -9552,24 +9481,24 @@ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> 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 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 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 "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h cat util_module_avail_F.end >> ../util/util_module_avail.F -echo -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 "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h +echo The following subdirectories are built: >> 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 corresponding to these libraries: >> NWCHEM_CONFIG +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 @@ -11121,6 +11050,14 @@ Compiling geom_fragment.F... Compiling geom_getsym.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/geom' +geom_freeze.F:54:49: + + 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then + | 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 @@ -11137,15 +11074,6 @@ 112 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -geom_freeze.F:54:49: - - 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then - | 2 -...... - 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling geom_hnd.F... geom_input.F:361:57: 249 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) @@ -11162,6 +11090,7 @@ 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)) @@ -11266,8 +11195,8 @@ 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)) @@ -11296,9 +11225,9 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/pstat' Compiling pstat_init.F... Compiling pstat_term.F... +Compiling pstat_alloc.F... Compiling pstat_on.F... Compiling pstat_off.F... -Compiling pstat_alloc.F... Compiling pstat_pr_all.F... Compiling pstat_free.F... Compiling pstat_pr_han.F... @@ -11318,12 +11247,9 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' Compiling rtdb_f2c.c... Compiling rtdb.c... -Compiling context.c... 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.c: In function 'rtdb_broadcast': rtdb.c:91:11: warning: unused variable 'type' [-Wunused-variable] 91 | Integer type = msg_type; @@ -11336,6 +11262,9 @@ 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]); @@ -11389,6 +11318,8 @@ Compiling task_bsse.F... Compiling task_jefftce.F... Compiling task_ncc.F... +Compiling task_rfcf.F... +Compiling task_gwmol.F... task_dynamics.F:94:61: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11397,14 +11328,6 @@ 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_et.F:46:57: - - 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) - | 2 -...... - 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11413,7 +11336,22 @@ 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_rfcf.F... +task_dntmc.F:77:61: + + 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_et.F:46:57: + + 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) + | 2 +...... + 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_freq.F:131:58: 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11422,15 +11360,30 @@ 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_gwmol.F... -task_dntmc.F:77:61: +task_rfcf.F:117:61: - 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... - 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + 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_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -11447,22 +11400,6 @@ 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_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_gradient.F:560:50: 320 | $ numerical)) numerical = .false. @@ -11479,6 +11416,14 @@ 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task.F:180:50: + + 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) + | 1 +...... + 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -11519,38 +11464,6 @@ 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.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_rfcf.F:117:61: - - 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_gwmol.F:82:53: - - 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 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)) @@ -11567,6 +11480,22 @@ 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_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_optimize.F:160:63: 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11642,16 +11571,6 @@ Compiling sym_cent_map.F... Compiling sym_num_ops.F... Compiling sym_ops_get.F... -gensym_extra.F:59:10: - - 59 | if (lgth.gt.0) then - | ^ -Warning: 'lgth' is used uninitialized [-Wuninitialized] -gensym_extra.F:32:22: - - 32 | integer iop,lgth,unitf,print_level,i,j - | ^ -note: 'lgth' was declared here Compiling sym_op_get.F... Compiling sym_pr_all.F... Compiling sym_geom_prj.F... @@ -11664,6 +11583,16 @@ Compiling sym_bs_irrep.F... Compiling sym_op_type.F... Compiling sym_char_tab.F... +gensym_extra.F:59:10: + + 59 | if (lgth.gt.0) then + | ^ +Warning: 'lgth' is used uninitialized [-Wuninitialized] +gensym_extra.F:32:22: + + 32 | integer iop,lgth,unitf,print_level,i,j + | ^ +note: 'lgth' was declared here Compiling sym_pr_ctab.F... Compiling sym_inv_op.F... Compiling sym_mo_adapt.F... @@ -11703,8 +11632,8 @@ Compiling util_flush.F... Compiling util_sgroup.F... Compiling util_host.c... -Compiling input_echo.F... Compiling util_date.c... +Compiling input_echo.F... Compiling util_transpose.F... Compiling ga_iter_diag.F... Compiling ga_maxelt.F... @@ -11716,40 +11645,28 @@ Compiling ga_mix.F... Compiling ga_list.F... Compiling ga_it_proj.F... -ga_ran_fill.F:40:53: - - 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) - | 2 -...... - 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling ga_screen.F... Compiling ga_get_diag.F... -Compiling fortchar.c... Compiling seq_output.F... Compiling ga_mat2col.F... -Compiling util_ch_brd.F... +Compiling fortchar.c... Compiling two_ind_trn.F... Compiling util_pname.F... +Compiling util_ch_brd.F... Compiling sread.F... Compiling swrite.F... -fortchar.c: In function 'fcrcv_': -fortchar.c:125:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] - 125 | } while ( clength == lenbuf && cstring[clength] != '\0'); - | ~~~~~~~^~~~~~~~~ -fortchar.c:106:10: note: while referencing 'cstring' - 106 | char cstring[FC_MAXLEN]; - | ^~~~~~~ -Compiling banner.f... -util_ch_brd.F:35:42: +ga_ran_fill.F:40:53: - 31 | call ga_brdcst(type, ls, mitob1, origin) - | 2 + 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) + | 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) + 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 banner.f... +Compiling util_print.F... +cp util_v_stub.F util_version.F +Compiling util_module_avail.F... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -11758,37 +11675,41 @@ 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... Compiling util_nwchem_srcdir.F... +Compiling util_nwchem_paper.F... Compiling utilc_nwchem_srcdir.c... +util_ch_brd.F:35:42: + + 31 | call ga_brdcst(type, ls, mitob1, origin) + | 2 +...... + 35 | if (ls .gt. 0) call ga_brdcst(type, c, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling mk_fit_xf.F... -Compiling int_2c_ga.F... Compiling ma_solve.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'); + | ~~~~~~~^~~~~~~~~ +fortchar.c:106:10: note: while referencing 'cstring' + 106 | char cstring[FC_MAXLEN]; + | ^~~~~~~ Compiling ga_local_mdot.F... +Compiling int_2c_ga.F... Compiling util_cpusec.F... Compiling util_wallsec.F... Compiling gather.f... Compiling scatter.f... Compiling ga_trace_dg.F... Compiling lcopy.f... -Compiling util_legal.F... Compiling util_file_name.F... +Compiling util_legal.F... Compiling util_io_unit.F... Compiling util_speak.c... Compiling util_rtdb_speak.F... -util_sgroup.F:168:54: - - 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) - | 2 - 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) - 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling util_file_copy.c... Compiling util_file_unlink.c... Compiling util_system.c... @@ -11796,18 +11717,14 @@ Compiling util_rtdb_state.F... Compiling ecce_print.c... Compiling util_random.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_job.F... Compiling util_getenv.F... Compiling util_getarg.F... Compiling util_nwchemrc.F... +Compiling util_md.F... +Compiling util_md_c.c... +Compiling util_md_sockets.c... +Compiling dgewr.F... 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; @@ -11815,18 +11732,30 @@ util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ -Compiling util_md.F... -Compiling util_md_c.c... -Compiling util_md_sockets.c... -Compiling dgewr.F... Compiling atoi.F... Compiling indint.F... Compiling util_wall_remain.c... Compiling ga_normf.F... Compiling corr_mk_ref.F... +util_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 nw_inp_from_file.F... Compiling bgj.F... Compiling movecs_ecce.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 get_density.F... Compiling moeig_read.F... Compiling util_debug.c... @@ -11835,6 +11764,9 @@ 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... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -11843,8 +11775,23 @@ 122 | call ecce_print1(csym, mt_int, sym, nmo) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling ga_lkain_ext.F... -Compiling ma_print.F... +Compiling ga_extra.F... +Compiling util_test.F... +Compiling util_ga_test.F... +Compiling util.c... +Compiling util_patch_test.F... +Compiling util_perf_test.F... +Compiling util_ndim_test.F... +Compiling util_test_lu.F... +Compiling util_test_eig.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)). corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -11853,7 +11800,20 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling freeze_input.F... +Compiling util_dra_test.F... +freeze_input.F:83:51: + + 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) + | 2 +...... + 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_eaf_test.F... +Compiling util_sf_test.F... +Compiling ga_lkain_2cpl3.F... +Compiling util_io.F... +Compiling util_xyz.F... bgj.F:399:60: 69 | & 1, itype)) then @@ -11862,8 +11822,18 @@ 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling ga_extra.F... -Compiling util_test.F... +Compiling util_ma.F... +Compiling util_mpinap.c... +Compiling ga_lkain_2cpl3_ext.F... +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... +./util_scalapack_info.bash +Compiling util_fadvise.c... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -11896,61 +11866,14 @@ 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling util_ga_test.F... -Compiling util.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_patch_test.F... -Compiling util_ndim_test.F... -Compiling util_perf_test.F... -Compiling util_test_lu.F... -Compiling util_test_eig.F... -freeze_input.F:83:51: - - 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) - | 2 -...... - 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_dra_test.F... -Compiling util_eaf_test.F... -Compiling util_sf_test.F... -Compiling ga_lkain_2cpl3.F... -Compiling util_io.F... -Compiling util_xyz.F... -Compiling util_ma.F... -Compiling util_mpinap.c... -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_conjg.F... +Compiling ao_1prdm_read.F... +Compiling ao_1prdm_write.F... +Compiling nwmolden.F... +Compiling util_strips.F... +Compiling util_poltensor.F... +Compiling util_mygop.F... +Compiling util_isnan.c... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -12015,6 +11938,37 @@ 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_blasthreads.F... +Compiling util_gpu_affinity.F... +Compiling util_scalapack.F... +Compiling util_norm2.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_dpofa.F... +Compiling util_dgedi.F... +Compiling linux_cpu.c... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -12047,9 +12001,8 @@ 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 ga_lkain_2cpl3_ext.F... -Compiling util_dgeev.F... -Compiling util_nwsort.F... +Compiling linux_shift.F... +Compiling linux_random.c... ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -12082,7 +12035,24 @@ 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 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/md5' +ga_lkain_2cpl3.F:1025:14: + + 1025 | if (debug1) then + | ^ +Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] +ga_lkain_2cpl3.F:602:20: + + 602 | logical debug1 + | ^ +note: 'debug1' was declared here +Compiling util_version.F... +Compiling util_scalapack_info.F... ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -12163,40 +12133,6 @@ 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_getppn.c... -Compiling util_units.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)). -ga_lkain_2cpl3.F:1025:14: - - 1025 | if (debug1) then - | ^ -Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] -ga_lkain_2cpl3.F:602:20: - - 602 | logical debug1 - | ^ -note: 'debug1' was declared here -Compiling util_align.F... -Compiling util_intrsc2008.F... -Compiling util_fadvise.c... -./util_scalapack_info.bash -Compiling ga_conjg.F... -Compiling nwmolden.F... util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -12269,36 +12205,31 @@ 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 ao_1prdm_read.F... -Compiling ao_1prdm_write.F... -Compiling util_strips.F... -Compiling util_poltensor.F... -Compiling util_mygop.F... -Compiling util_isnan.c... -Compiling util_blasthreads.F... -Compiling util_gpu_affinity.F... -Compiling util_scalapack.F... -Compiling util_norm2.F... -Compiling util_dpofa.F... -Compiling util_dgedi.F... -Compiling linux_cpu.c... -Compiling linux_shift.F... -Compiling linux_random.c... -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 -Compiling util_version.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' -Compiling util_scalapack_info.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 md5wrap.c... Compiling md5.c... -/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include > dependencies md5wrap.c:116:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] 116 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) | ^~~~~~~~~~~~~~~~~~~~~~ +/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include > dependencies make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o md5.o Compiling ga_matpow.F... Compiling util_pack.F... Compiling dabssum.F... @@ -12314,6 +12245,13 @@ Compiling util_jacobi.F... Compiling util_rsg.f... Compiling stpr_sjacobi.F... +Compiling util_memcpy.c... +Compiling ga_accback.c... +Compiling ga_asymmetr.c... +Compiling util_gnxtval.c... +Compiling nxtask.F... +Compiling util_mirror.F... +Compiling ga_copy_dz.F... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -12322,8 +12260,72 @@ 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 util_memcpy.c... -Compiling ga_accback.c... +Compiling dgami.f... +Compiling util_eri_cholesky.F... +Compiling util_test_cholesky.F... +Compiling util_sillysort.F... +Compiling util_talker.c... +Compiling icopy.f... +Compiling dsum.f... +Compiling dgefa.f... +Compiling zsum.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 +ga_it_lsolve.F:235:72: + + 235 | convg_ratio = rnorm/rnorm_prev + | ^ +Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] +ga_it_lsolve.F:77:40: + + 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio + | ^ +note: 'rnorm_prev' was declared here +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +nxtask.F:125:72: + + 125 | end + | ^ +Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] +nxtask.F:36:30: + + 36 | integer function nxtask0(nproc, ichunk, skipfirst) + | ^ +note: '__result_nxtask0' was declared here +util_talker.c: In function 'util_talker_': +util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] + 23 | int sock = 0, valread; + | ^~~~~~~ +nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] +dgami.f:351:72: + + 351 | DCSEVL = 0.5D0*(B0-B2) + | ^ +Warning: 'b2' may be used uninitialized [-Wmaybe-uninitialized] +dgami.f:327:33: + + 327 | DOUBLE PRECISION B0, B1, B2, CS(*), ONEPL, TWOX, X, D1MACH + | ^ +note: 'b2' was declared here +dgami.f:937:10: + + 937 | 20 IF (I .EQ. NOS) CALL XERMSG ('SLATEC', 'INITDS', + | ^ +Warning: 'i' may be used uninitialized [-Wmaybe-uninitialized] +dgami.f:932:9: + + 932 | I = NOS + 1 - II + | ^ +note: 'i' was declared here +util_mirror.F:24:23: + + 24 | call nga_inquire(g_a, type, ndim, dims) + | 1 +...... + 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) ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -12342,7 +12344,6 @@ 5811 | call ga_get(g_b,i,i,1,nvec,dcpl_mb(k_z),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling ga_asymmetr.c... ga_lkain_2cpl3_ext.F:2363:53: 2363 | call ga_put(g_Ax1,idat ,idat ,ivec1,ivec1,val_re,1) @@ -12375,78 +12376,6 @@ 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 util_gnxtval.c... -Compiling nxtask.F... -Compiling util_mirror.F... -Compiling ga_copy_dz.F... -Compiling dgami.f... -Compiling util_eri_cholesky.F... -Compiling util_test_cholesky.F... -Compiling util_sillysort.F... -Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o md5.o -ga_it_lsolve.F:235:72: - - 235 | convg_ratio = rnorm/rnorm_prev - | ^ -Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] -ga_it_lsolve.F:77:40: - - 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio - | ^ -note: 'rnorm_prev' was declared here -Compiling util_talker.c... -Compiling icopy.f... -Compiling dsum.f... -Compiling dgefa.f... -Compiling zsum.f... -util_talker.c: In function 'util_talker_': -util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] - 23 | int sock = 0, valread; - | ^~~~~~~ -nxtask.F:125:72: - - 125 | end - | ^ -Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -nxtask.F:36:30: - - 36 | integer function nxtask0(nproc, ichunk, skipfirst) - | ^ -note: '__result_nxtask0' was declared here -util_mirror.F:24:23: - - 24 | call nga_inquire(g_a, type, ndim, dims) - | 1 -...... - 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) -nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' -dgami.f:351:72: - - 351 | DCSEVL = 0.5D0*(B0-B2) - | ^ -Warning: 'b2' may be used uninitialized [-Wmaybe-uninitialized] -dgami.f:327:33: - - 327 | DOUBLE PRECISION B0, B1, B2, CS(*), ONEPL, TWOX, X, D1MACH - | ^ -note: 'b2' was declared here -dgami.f:937:10: - - 937 | 20 IF (I .EQ. NOS) CALL XERMSG ('SLATEC', 'INITDS', - | ^ -Warning: 'i' may be used uninitialized [-Wmaybe-uninitialized] -dgami.f:932:9: - - 932 | I = NOS + 1 - II - | ^ -note: 'i' was declared here util_rsg.f:139:72: 139 | h = g * p / r @@ -12492,18 +12421,18 @@ (cd ./src/c; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/src/c' Compiling clustrfix.c... -Compiling pscale.c... -Compiling clustrxx5.c... Compiling mgscs.c... +Compiling pscale.c... Compiling clustrxx4.c... +Compiling clustrxx5.c... Compiling pstein4.c... Compiling pstein5.c... -Compiling b_ortho.c... Compiling peigs_dlasq1.c... +Compiling b_ortho.c... Compiling chol_bcst.c... +Compiling choleski9.c... Compiling ci_entry.c... Compiling conjug22.c... -Compiling choleski9.c... Compiling de_sym.c... Compiling exit.c... Compiling exit2.c... @@ -12511,48 +12440,28 @@ Compiling forLU.c... Compiling gmax.c... Compiling inverse.c... +Compiling lu_mxm2.c... +Compiling mapdif.c... +Compiling mapdif1.c... +Compiling matmax.c... +Compiling mdiff1.c... +Compiling mdiff2.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; + | ^~~~~~ 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: In function 'ci_entry': +b_ortho.c: In function 'b_ortho': ci_entry.c:122:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 122 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -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 -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; - | ^~~~~~ -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); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -b_ortho.c: In function 'b_ortho': -conjug22.c: In function 'lsl_conjugation2': -conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] - 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; - | ^~~~ -conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] - 94 | Integer i, me, nvecsA, nvecsB, linfo, id; - | ^~~~~ 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", | ~^ @@ -12573,12 +12482,12 @@ | ~~ | | | Integer {aka long int} -ci_entry.c:254:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 254 | printf( "PeIGS: ci_entry_ :node %d : i < j \n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld +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 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", | ~^ @@ -12589,6 +12498,20 @@ | ~~ | | | Integer {aka long int} +Compiling mdif2b.c... +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); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:254:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 254 | printf( "PeIGS: ci_entry_ :node %d : i < j \n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld ci_entry.c: In function 'ci_size_': 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_()); @@ -12621,169 +12544,115 @@ | | | | int Integer {aka long int} | %ld -pstein5.c: In function 'pstein5': -pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 233 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} +Compiling mgs5.c... ci_entry.c:397:19: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 397 | printf("me = %d fil_mapvec_ \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 233 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} ci_entry.c:402:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 402 | printf(" Peigs: fil_mapvec_ node %d : first argument %d out of bounds \n", mxmynd_(), *me); | ~^ ~~~~~~~~~ | | | | int Integer {aka long int} | %ld -pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 300 | printf( " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 301 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} ci_entry.c: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); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -pstein5.c:300:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 300 | printf( " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 301 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} ci_entry.c:403:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 403 | printf("fil_mapvec_ %d \n", i); | ~^ ~ | | | | int Integer {aka long int} | %ld +Compiling memreq_f.c... ci_entry.c:408:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 408 | printf(" Peigs: fil_mapvec_ node %d : 2nd argument is NULL i\n", *me); | ~^ ~~~ | | | | 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} 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 -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} +Compiling memreq.c... 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); | ~^ ~~~ | | | | 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:414:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 414 | printf("fil_mapvec_ %d \n", i); | ~^ ~ | | | | int Integer {aka long int} | %ld -pscale.c: In function 'pscale_': +mapdif.c: In function 'mapdif_': +mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 77 | Integer me; + | ^~ ci_entry.c:418:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 418 | printf(" Peigs: fil_mapvec_ node %d : Mapping problem\n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~~~ +Compiling mxm25.c... ci_entry.c:420:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 420 | printf("fil_mapvec_ %d \n", i); | ~^ ~ | | | | int Integer {aka long int} | %ld -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, - | ^~~~~ +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 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 -mgscs.c: In function 'mgscs': +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; + | ^~~~~~ 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); | ~^ ~ | | | | int Integer {aka long int} | %ld -mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +peigs_dlasq1.c: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:432:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 432 | printf(" Peigs: fil_mapvec_ node %d : Mapping problem\n", *me); | ~^ ~~~ @@ -12817,70 +12686,47 @@ | | | | int Integer {aka long int} | %ld -de_sym.c: In function 'un_load': -de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] - 250 | Integer indx, jndx, j, k, icount; - | ^~~~~~ -peigs_dlasq1.c: In function 'peigs_dlasq1': -peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 33 | printf(" error in ylasq1 info = %d \n", *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 34 | sprintf( filename, "pdspevx.%d", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 12 | Integer i, j, iii, me, nproc; - | ^~~~~ peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] 39 | fflush(file); | ^~~~~~~~~~~~ peigs_dlasq1.c:38:5: note: call to 'fclose' here 38 | fclose(file); | ^~~~~~~~~~~~ -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); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit.c:79:65: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 79 | fprintf(stderr, "Message from calling routine: %s node id = %d \n", array, me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -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); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit.c:164:41: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit.c:164:51: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +Compiling mxm5x.c... +Compiling mxm88.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 +conjug22.c: In function 'lsl_conjugation2': +conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] + 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; + | ^~~~ +conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] + 94 | Integer i, me, nvecsA, nvecsB, linfo, id; + | ^~~~~ +pscale.c: In function 'pscale_': +pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~~~ +pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~ +pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 231 | Integer il, linfo, me, + | ^~ +pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] + 231 | Integer il, linfo, me, + | ^~~~~ clustrfix.c: In function 'clustrfix_': 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]); @@ -12888,13 +12734,6 @@ | | | | int Integer {aka long int} | %ld -choleski9.c: In function 'sub_chol0': -choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~ -choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~~~ 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]); | ~^ ~~~~~~~~~~~~~~~~~~ @@ -12907,6 +12746,7 @@ | | | | int Integer {aka long int} | %ld +Compiling mxm_ll1.c... 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]); | ~^ ~~~~~~~~~~~~~~~~~~ @@ -12925,57 +12765,157 @@ clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] 127 | Integer jblk, nblk; | ^~~~ +mgscs.c: In function 'mgscs': +mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld clustrfix.c: At top level: clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] 62 | static Integer clustr_check(c1, cn, imin, imax) | ^~~~~~~~~~~~ +Compiling onenorm.c... +mapdif1.c: In function 'mapdif1_': +mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 79 | Integer me; + | ^~ 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; | ^~~~ -Compiling lu_mxm2.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 mapdif.c... -Compiling mapdif1.c... -Compiling matmax.c... -Compiling mdif2b.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 ortho.c... +Compiling pdspev_c.c... inverse.c: In function 'pipe_bcst_prev_col': inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 91 | Integer *junk, *ptr, k, isize; | ^~~~~ -Compiling mdiff1.c... +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; + | ^~~~~~ inverse.c: In function 'inverseL': inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] 225 | Integer length; | ^~~~~~ -Compiling mdiff2.c... -Compiling memreq.c... -mapdif1.c: In function 'mapdif1_': -mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 79 | Integer me; - | ^~ -Compiling memreq_f.c... -Compiling mgs5.c... -Compiling mxm25.c... -Compiling mxm5x.c... -Compiling mxm88.c... -Compiling mxm_ll1.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); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit.c:79:65: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 79 | fprintf(stderr, "Message from calling routine: %s node id = %d \n", array, me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +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); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit.c:164:41: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit.c:164:51: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pstein5.c: In function 'pstein5': +Compiling pdspevx.c... +pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 233 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 233 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 300 | printf( " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 301 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pstein5.c:300:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 300 | printf( " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 301 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +Compiling pdspgv_c.c... +pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~ + | | + | Integer {aka long int} +pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~ + | | + | Integer {aka long int} +pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~~~ + | | + | Integer {aka long int} +Compiling pdspgvx.c... +Compiling pdsptri.c... +Compiling peigs_cmod.f... +Compiling pipe_fut.c... +Compiling pmmLSL.c... +Compiling pmmLUL.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); @@ -12989,6 +12929,7 @@ | | | | int Integer {aka long int} | %ld +Compiling pmmlsl2.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); @@ -13002,6 +12943,7 @@ | | | | int Integer {aka long int} | %ld +Compiling pxerbla.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; | ^~~~~~ @@ -13032,112 +12974,9 @@ memreq.c:100:41: warning: variable 'd_clustrf' set but not used [-Wunused-but-set-variable] 100 | d_dstebz, d_pstebz, d_clustrf, d_inv_it, | ^~~~~~~~~ -Compiling onenorm.c... -Compiling ortho.c... -Compiling pdspev_c.c... -Compiling pdspevx.c... -ortho.c: In function 'ortho': -ortho.c:162:44: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 163 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -ortho.c:162:54: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 163 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -ortho.c:162:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 163 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -Compiling pdspgv_c.c... -Compiling pdspgvx.c... -pdspev_c.c: In function 'pdspev': -pdspev_c.c:287:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c:287:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); - | ~^ ~~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c:315:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 316 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspev_c.c:315:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 316 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspev_c.c:341:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 342 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspev_c.c:341:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 342 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspev_c.c:357:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 357 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c:382:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 382 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, - | ^~~~~ -Compiling pdsptri.c... +Compiling qsort.c... +Compiling resid.c... +Compiling residual.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); @@ -13217,6 +13056,7 @@ | | | | int Integer {aka long int} | %ld +Compiling sfnorm.c... 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 ); | ~^ ~~ @@ -13271,10 +13111,123 @@ pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ -Compiling peigs_cmod.f... -Compiling pipe_fut.c... -Compiling pmmLSL.c... -Compiling pmmLUL.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", + | ~^ + | | + | int + | %ld + 163 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +ortho.c:162:54: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 163 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +ortho.c:162:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 163 | *m, *n, me); + | ~~ + | | + | 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; + | ^~~~~~ +pdspev_c.c: In function 'pdspev': +pdspev_c.c:287:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspev_c.c:287:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); + | ~^ ~~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdspev_c.c:315:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 316 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspev_c.c:315:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 316 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspev_c.c:341:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 342 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspev_c.c:341:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 342 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspev_c.c:357:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 357 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspev_c.c:382:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 382 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, + | ^~~~~ +Compiling soluf.c... +Compiling shellsort.c... +pxerbla.c: In function 'pxerbla2_': +pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +Compiling sonenorm.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; + | ^~~~~~ 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", @@ -13340,7 +13293,7 @@ | | | | int Integer {aka long int} | %ld -Compiling pmmlsl2.c... +Compiling soort.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", @@ -13362,26 +13315,7 @@ | ~~~~~~ | | | Integer {aka long int} -pdspgvx.c:466:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 467 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgvx.c:466:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 467 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} +Compiling sort.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", @@ -13403,26 +13337,6 @@ | ~~~~~~ | | | Integer {aka long int} -pdspgvx.c:512:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 513 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgvx.c:512:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 513 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} 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", | ~^ @@ -13433,12 +13347,6 @@ | ~~ | | | Integer {aka long int} -pdspgvx.c:532:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 532 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld 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", | ~^ @@ -13449,12 +13357,6 @@ | ~~~~~~ | | | Integer {aka long int} -pdspgvx.c:557:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 557 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld 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", | ~^ @@ -13481,12 +13383,86 @@ | | | | 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 +pipe_fut.c: In function 'pipe_bcst_fut_col': +pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 85 | Integer *junk, *ptr, k, isize; + | ^~~~~ +pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 229 | Integer i, j, k, isize, msize, me, nproc; + | ^~~~~ +pdspgvx.c:466:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 467 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgvx.c:466:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 467 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgvx.c:512:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 513 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgvx.c:512:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 513 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgvx.c:532:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 532 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pmmlsl2.c: In function 'pmmlsl2': +pdspgvx.c:557:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 557 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +Compiling sorteig.c... pdspgvx.c:710:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); | ~^ ~~ | | | | int Integer {aka long int} | %ld +Compiling tred22.c... +pmmlsl2.c:91:28: warning: variable 'scratch' set but not used [-Wunused-but-set-variable] + 91 | DoublePrecision *d_ptr, *scratch, *buff, **b_ptr, **matrix2; + | ^~~~~~~ +pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 90 | Integer me, isize, indx, nvecsA, nvecsB; + | ^~~~~~ 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 ); | ~^ ~~~~~ @@ -13517,68 +13493,30 @@ | | | | 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 pxerbla.c... -pmmLUL.c: In function 'pmmLUL': -pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; - | ^~~~~~ -Compiling qsort.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; - | ^~~~~~~ -pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 90 | Integer me, isize, indx, nvecsA, nvecsB; - | ^~~~~~ -Compiling resid.c... -Compiling residual.c... -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 sfnorm.c... -pmmLSL.c: In function 'pmmLSL': -pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; - | ^~~~~~ -Compiling shellsort.c... -pxerbla.c: In function 'pxerbla2_': -pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -Compiling soluf.c... -Compiling sonenorm.c... -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 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 tresid.c... +Compiling treesort3.c... +Compiling util.c... +Compiling xerbla.c... +Compiling mapchk.c... sort.c: In function 'G_count': sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] 43 | Integer i, j, *k; | ^ -Compiling util.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++ ) + | ^~~ +mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' + 64 | iptr++; + | ^~~~ +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 reducemap.c... +soluf.c: In function 'upperUF_': 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); @@ -13592,27 +13530,13 @@ | | | | int Integer {aka long int} | %ld -Compiling xerbla.c... -Compiling mapchk.c... -treesort3.c: In function 'reduce_list3': -treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] - 109 | Integer *junk, k, num_indx; - | ^~~~ -Compiling pdiff.c... -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++ ) - | ^~~ -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; - | ^~~~ -Compiling reducemap.c... +soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] + 91 | DoublePrecision safeulp; + | ^~~~~~~ Compiling pstebz10.c... +Compiling pstebz11.c... +Compiling inv_it4.c... +Compiling inv_it5.c... 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_()); @@ -13630,9 +13554,23 @@ | ~~~~~ | | | Integer {aka long int} -Compiling pstebz11.c... -Compiling inv_it4.c... -Compiling inv_it5.c... +Compiling inv_it3.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 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; + | ^~~ +Compiling gdot.F... 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_() ); @@ -13640,23 +13578,6 @@ | | | | int Integer {aka long int} | %ld -Compiling inv_it3.c... -pstebz10.c: In function 'pstebz10_': -pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 244 | DoublePrecision eps, tmp; - | ^~~ -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; - | ^~~~~ 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 ); @@ -13684,6 +13605,22 @@ | ~~~~~~~~~ | | | Integer {aka long int} +pstebz10.c: In function 'pstebz10_': +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; + | ^~~~~ pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -13706,10 +13643,6 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ -Compiling peigs_tldlfact.c... -Compiling clustrf5.c... -Compiling r_ritz.c... -Compiling gdot.F... 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; @@ -13717,10 +13650,6 @@ 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; - | ^~~ 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; @@ -13855,11 +13784,6 @@ 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) @@ -13870,6 +13794,11 @@ 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' @@ -13951,6 +13880,33 @@ | ~~ | | | Integer {aka long int} +pdspev_f.c: In function 'pdspev_': +pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | 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 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", @@ -14005,33 +13961,6 @@ | | | | 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 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", @@ -14088,8 +14017,8 @@ 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: @@ -14211,8 +14140,6 @@ Compiling int_canon.F... Compiling int_chk_init.F... Compiling int_chk_sh.F... -Compiling int_func_c.F... -Compiling int_init.F... cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -14220,8 +14147,7 @@ :11:0: note: this is the location of the previous definition -Compiling int_l1e3ov.F... -Compiling int_l1eall.F... +Compiling int_func_c.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS @@ -14229,28 +14155,23 @@ :11:0: note: this is the location of the previous definition -Compiling int_l1eke.F... +Compiling int_init.F... +Compiling int_l1eall.F... +Compiling int_l1e3ov.F... Compiling int_l1eh1.F... +Compiling int_l1eke.F... Compiling int_l1eov.F... Compiling int_l1epe.F... Compiling int_l2e2c.F... Compiling int_l2e3c.F... Compiling int_lgen1e.F... +Compiling int_mem.F... Compiling int_mpolel.F... Compiling int_mpole.F... -Compiling int_mem.F... Compiling int_nint.F... Compiling int_pgen1e.F... Compiling int_projpole.F... Compiling int_term.F... -int_init.F:82:47: - - 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then - | 1 -...... - 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 intd_1eh1.F... Compiling intd_1eov.F... Compiling intd_1eke.F... @@ -14258,15 +14179,64 @@ Compiling intd_2e2c.F... Compiling intd_2e3c.F... Compiling intd_2e4c.F... -Compiling intd_1e3ov.F... Compiling intd_init.F... +Compiling intd_1e3ov.F... Compiling intbd_init4c.F... Compiling intbd_2e4c.F... Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... Compiling intd_mpolel.F... Compiling intdd_1eh1.F... +int_init.F:82:47: + + 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then + | 1 +...... + 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 intdd_1eov.F... +Compiling intdd_2e2c.F... +Compiling intdd_2e4c.F... +Compiling intdd_2e3c.F... +Compiling intdd_init.F... +Compiling intp_1eke.F... +Compiling intp_1eov.F... +Compiling intp_1epe.F... +Compiling intp_2e2c.F... +Compiling intp_2e3c.F... +intbd_2e4c.F:283:29: + + 227 | call ycopy (numint,eri,1,scr,1) + | 2 +...... + 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +intbd_2e4c.F:293:32: + + 227 | call ycopy (numint,eri,1,scr,1) + | 2 +...... + 293 | call ycopy((3*nint_s),0.0d00,0, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling intp_mpole.F... +Compiling intp_1e1cpe.F... +Compiling intp_2e3ct.F... +Compiling intp_mpolel.F... +Compiling intp_txyz.F... +Compiling intpd_1e1cpe.F... +intbdd_2e4c.F:236:25: + + 236 | call ycopy (numint,eri,1,scr,1) + | 1 +...... + 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling intpd_1eke.F... +Compiling intpd_1eov.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -14291,34 +14261,6 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intdd_2e2c.F... -intbdd_2e4c.F:236:25: - - 236 | call ycopy (numint,eri,1,scr,1) - | 1 -...... - 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -intbd_2e4c.F:283:29: - - 227 | call ycopy (numint,eri,1,scr,1) - | 2 -...... - 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -intbd_2e4c.F:293:32: - - 227 | call ycopy (numint,eri,1,scr,1) - | 2 -...... - 293 | call ycopy((3*nint_s),0.0d00,0, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intdd_2e4c.F... -Compiling intdd_2e3c.F... -Compiling intdd_init.F... exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) @@ -14327,35 +14269,6 @@ 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 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... -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_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)) - | 2 -...... - 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 intpd_1eov.F... Compiling intpd_1epe.F... Compiling intpd_2e2c.F... Compiling intpd_2e3c.F... @@ -14365,10 +14278,18 @@ Compiling intd_1eso.F... Compiling int_1epvpe.F... Compiling int_1epxvpe.F... +intdd_init.F:228:51: + + 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) + | 2 +...... + 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 int_vstat1e.F... Compiling intdd_1eecp1.F... -Compiling int_1eelec.F... Compiling int_giaoh01.F... +Compiling int_1eelec.F... Compiling int_giaoh11.F... Compiling int_giaol10.F... Compiling int_giaos10.F... @@ -14378,6 +14299,14 @@ Compiling int_pso.F... Compiling int_dso.F... Compiling int_ops.F... +intd_init.F:368:50: + + 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) + | 2 +...... + 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling intd_1epot.F... Compiling intd_1epot_cosmo.F... Compiling int_veloc.F... @@ -14425,16 +14354,6 @@ Compiling hferi_gen.F... Compiling hfkei.f... Compiling hfmke.F... -hf1.F:190:72: - - 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod - | ^ -Warning: 'npp' may be used uninitialized [-Wmaybe-uninitialized] -hf1.F:31:25: - - 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd - | ^ -note: 'npp' declared here Compiling hfmkr.F... Compiling hfnai.f... Compiling hfset.F... @@ -14445,6 +14364,16 @@ Compiling hf1_er.F... Compiling hfnai_er.F... Compiling case_impl.F... +hf1.F:190:72: + + 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod + | ^ +Warning: 'npp' may be used uninitialized [-Wmaybe-uninitialized] +hf1.F:31:25: + + 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd + | ^ +note: 'npp' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/int' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/int' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwints.lock @@ -14633,8 +14562,8 @@ Compiling hfd2oi.f... Compiling hfderi.F... Compiling hfdkei.F... -Compiling hfefi.f... Compiling hfdnai.f... +Compiling hfefi.f... Compiling hf2d_2a.F... Compiling hf2d_2b.F... Compiling hf2d_2a2b.F... @@ -14688,51 +14617,157 @@ Compiling time.f... Compiling zeroint.F... Compiling missing.f... -amshift.F:82:72: +Compiling texas_stubs.F... +Compiling uniq_pairs.F... +Compiling transfor.F... +Compiling gencon.f... +Compiling derivat.F... +Compiling convert.f... +Compiling test_calc2.f... +Compiling screened_op.F... +Compiling trobsa.F... +texas_stubs.F:7:0: - 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + 7 | #define USE_TEXAS +Warning: "USE_TEXAS" redefined +:11:0: + +note: this is the location of the previous definition +gencon.f:352:72: + + 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:141:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:366:72: - 141 | * bl(indxx),lni*lnj,lnk*lnl) + 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:168:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:370:72: - 168 | * bl(indxx),lni,lnj,lnk,lnl) + 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:180:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:73:72: - 180 | * bl(indxx),lni,lnj,lnk,lnl) + 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:195:72: +Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:74:72: - 195 | * bl(indxx),lni,lnj,lnk,lnl) + 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:219:72: +Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:40:72: - 219 | * bl(indxx),lni,lnj,lnk,lnl) + 40 | * bl(ij_uniqe) , nij_uniqe ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:251:72: +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:42:72: - 251 | * bl(indxx),lni,lnj,lnk,lnl) + 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:299:72: +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:41:72: - 299 | * bl(indxx),lni,lnj,lnk,lnl) + 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:341:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:41:72: - 341 | * bl(indxx),lni,lnj,lnk,lnl) + 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:41:72: + + 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) + | 1 +Warning: Type mismatch in argument 'idpres' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:45:72: + + 45 | call zerosp(lnijkl,nbls,bl(ibuf),bl(idxnot),nbls2,ngcd) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:57:72: + + 57 | * bl(ibut2),l01,l02,nfu(nqij)+1,nfu(nqkl)+1 ) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:70:72: + + 70 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:86:72: + + 86 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:101:72: + + 101 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:116:72: + + 116 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:132:72: + + 132 | * bl(ibut2 ),lij3,l02,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:146:72: + + 146 | * bl(ibut2 ),l01,lkl3,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:160:72: + + 160 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:174:72: + + 174 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:188:72: + + 188 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:202:72: + + 202 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:218:72: + + 218 | * bl(ibut2 ),lqmx,l3l,1 ,1) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:230:72: + + 230 | * bl(ibut2 ),lqmx,l3l,1 ,1) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:242:72: + + 242 | * bl(ibut2 ),l3l,lqmx,1 ,1) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:254:72: + + 254 | * bl(ibut2 ),l3l,lqmx,1 ,1) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +zeroint.F:269:72: + + 269 | * bl(ibut2 ),lsss,lsss,1 ,1) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:102:72: 102 | call doblock2(ibl,bl(ijblock),idoit) @@ -14858,11 +14893,21 @@ 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) +big_service.F:805:72: + + 805 | s=zero + | ^ +Warning: 'zero' is used uninitialized [-Wuninitialized] 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) +big_service.F:805:12: + + 805 | s=zero + | ^ +note: 'zero' was declared here spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) @@ -15083,6 +15128,286 @@ 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +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) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:485:72: + + 485 | * bl(iqorder),ngcont) + | 1 +Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:485:72: + + 485 | * bl(iqorder),ngcont) + | 1 +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:493:72: + + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + | 1 +Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:493:72: + + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + | 1 +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: + + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: + + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:936:72: + + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:936:72: + + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: + + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: + + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: + + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: + + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: + + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: + + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:941:72: + + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:941:72: + + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) precalc2.F:34:72: 34 | * nij_uniqe,bl(ij_uniqe_p) ) @@ -15163,106 +15488,141 @@ 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) -zeroint.F:41:72: +spec_block.F:84:72: - 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) + 84 | * bl(nblock1),nbl1,nbl2,nbl4) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:41:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: - 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:41:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: - 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 -Warning: Type mismatch in argument 'idpres' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:45:72: +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: - 45 | call zerosp(lnijkl,nbls,bl(ibuf),bl(idxnot),nbls2,ngcd) + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:57:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: - 57 | * bl(ibut2),l01,l02,nfu(nqij)+1,nfu(nqkl)+1 ) + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:70:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 70 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) + 122 | * bl(mxsize),bl(mxpair)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:86:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 86 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) + 122 | * bl(mxsize),bl(mxpair)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:101:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 101 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) + 122 | * bl(mxsize),bl(mxpair)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:116:72: +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 116 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) + 122 | * bl(mxsize),bl(mxpair)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:132:72: +Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: - 132 | * bl(ibut2 ),lij3,l02,ijbeg,klbeg) + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:146:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: - 146 | * bl(ibut2 ),l01,lkl3,ijbeg,klbeg) + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:160:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: - 160 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:174:72: +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: - 174 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:188:72: +Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: - 188 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:202:72: +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: - 202 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:218:72: +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: - 218 | * bl(ibut2 ),lqmx,l3l,1 ,1) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:230:72: +Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: - 230 | * bl(ibut2 ),lqmx,l3l,1 ,1) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:242:72: +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: - 242 | * bl(ibut2 ),l3l,lqmx,1 ,1) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:254:72: +Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) +amshift.F:82:72: - 254 | * bl(ibut2 ),l3l,lqmx,1 ,1) + 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -zeroint.F:269:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:141:72: - 269 | * bl(ibut2 ),lsss,lsss,1 ,1) + 141 | * bl(indxx),lni*lnj,lnk*lnl) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:168:72: + + 168 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:180:72: + + 180 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:195:72: + + 195 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:219:72: + + 219 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:251:72: + + 251 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:299:72: + + 299 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:341:72: + + 341 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -15533,16 +15893,6 @@ 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) -big_service.F:805:72: - - 805 | s=zero - | ^ -Warning: 'zero' is used uninitialized [-Wuninitialized] -big_service.F:805:12: - - 805 | s=zero - | ^ -note: 'zero' was declared here assemblx.F:55:72: 55 | * bl(ibuf2),bl(indx)) @@ -15578,394 +15928,6 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:84:72: - - 84 | * bl(nblock1),nbl1,nbl2,nbl4) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 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 texas_stubs.F... -Compiling uniq_pairs.F... -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:485:72: - - 485 | * bl(iqorder),ngcont) - | 1 -Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:485:72: - - 485 | * bl(iqorder),ngcont) - | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:493:72: - - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) - | 1 -Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:493:72: - - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) - | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: - - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: - - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_stubs.F:7:0: - - 7 | #define USE_TEXAS -Warning: "USE_TEXAS" redefined -:11:0: - -note: this is the location of the previous definition -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) -Compiling transfor.F... -Compiling gencon.f... -uniq_pairs.F:73:72: - - 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) - | 1 -Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:74:72: - - 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) - | 1 -Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:40:72: - - 40 | * bl(ij_uniqe) , nij_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:42:72: - - 42 | * bl(kl_uniqe) , nkl_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -gencon.f:352:72: - - 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:366:72: - - 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:370:72: - - 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -Compiling derivat.F... -Compiling convert.f... texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -15989,7 +15951,6 @@ 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) -Compiling test_calc2.f... texas_face.F:523:25: 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) @@ -16005,38 +15966,6 @@ 1917 | common /ctxs_index/ maxsh,ifp,inx(1) | 1 Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) -Compiling 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) precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) @@ -16117,31 +16046,6 @@ 259 | 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 spec_destiny.F:1115:72: 1115 | icfx(integ_n0)=iix(1) @@ -16262,6 +16166,31 @@ 315 | call getmem(nbls1_u*lnij*lnkl, iwt0_u) | ^ note: 'iwt0_u' 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 make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/texas' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/texas' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwints.lock @@ -16290,34 +16219,24 @@ Compiling ecp_down_m.f... Compiling ecp_gaussq.f... Compiling ecp_init_c2s.F... -ecp_cart_xpd.F:117:32: - - 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) - | 2 -...... - 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling ecp_init_con.F... Compiling ecp_int0.F... Compiling ecp_int1.F... Compiling ecp_int2.F... -ecp_c2snorm.F:42:72: - - 42 | wa = wa/sqrt(wb*wc) - | ^ -Warning: 'wa' may be used uninitialized [-Wmaybe-uninitialized] -ecp_c2snorm.F:20:25: - - 20 | double precision wa,wb,wc,zero,half - | ^ -note: 'wa' was declared here Compiling ecp_integral.F... Compiling ecp_matpi.F... Compiling ecp_matpr.F... Compiling ecp_radint0.F... Compiling ecp_radint1.F... Compiling ecp_radint2.F... +ecp_cart_xpd.F:117:32: + + 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) + | 2 +...... + 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling ecp_s2ccoef.f... Compiling ecp_s2cnorm.F... Compiling ecp_so_ang.F... @@ -16327,6 +16246,16 @@ Compiling ecp_t1_Q1asy.F... Compiling ecp_t1_Q1int.F... Compiling ecp_t1_Q1pow.F... +ecp_c2snorm.F:42:72: + + 42 | wa = wa/sqrt(wb*wc) + | ^ +Warning: 'wa' may be used uninitialized [-Wmaybe-uninitialized] +ecp_c2snorm.F:20:25: + + 20 | double precision wa,wb,wc,zero,half + | ^ +note: 'wa' was declared here Compiling ecp_t1_Q2int.F... Compiling ecp_t2_ghq.F... Compiling ecp_t2_init0.f... @@ -16342,16 +16271,6 @@ Compiling ecp_skipint.F... Compiling ecp_t1_Q3asy.F... Compiling ecp_t1_Q3int.F... -ecp_locint1.F:169:72: - - 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) - | ^ -Warning: 'prefac' may be used uninitialized [-Wmaybe-uninitialized] -ecp_locint1.F:56:42: - - 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac - | ^ -note: 'prefac' was declared here Compiling ecp_t1_Q3pow.F... Compiling ecp_t1_Q4int.F... Compiling ecp_t2_init3.f... @@ -16365,6 +16284,16 @@ Compiling ecp_hessian.F... Compiling ecp_int2_k.F... Compiling ecp_local2_k.F... +ecp_locint1.F:169:72: + + 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) + | ^ +Warning: 'prefac' may be used uninitialized [-Wmaybe-uninitialized] +ecp_locint1.F:56:42: + + 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac + | ^ +note: 'prefac' was declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/ecp' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/ecp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwints.lock @@ -16390,13 +16319,26 @@ Compiling hnd_txyz.F... Compiling hnd_initd.F... Compiling hnd_d1emem.F... -Compiling hnd_stvintd.F... Compiling hnd_dderij.F... +Compiling hnd_stvintd.F... Compiling hnd_sd_ij.F... Compiling hnd_tvd_ij.F... Compiling hnd_ddtxyz.F... Compiling hnd_hlf_ij.F... Compiling hnd_dervxyz.F... +Compiling hnd_initdd.F... +Compiling hnd_dd1emem.F... +Compiling hnd_stvintdd.F... +Compiling hnd_hlfd_ij.F... +Compiling hnd_deriaj.F... +Compiling hnd_terminate.F... +Compiling hnd_denxyz.F... +Compiling hnd_elfder.F... +Compiling hnd_giaoh01.F... +Compiling hnd_giaoh11.F... +Compiling hnd_giaos10.F... +Compiling hnd_giaol10.F... +Compiling hnd_giaotv10.F... hnd_sxyz.F:18:52: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz @@ -16412,19 +16354,6 @@ 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^ Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hnd_initdd.F... -Compiling hnd_dd1emem.F... -Compiling hnd_stvintdd.F... -Compiling hnd_hlfd_ij.F... -Compiling hnd_deriaj.F... -Compiling hnd_terminate.F... -Compiling hnd_denxyz.F... -Compiling hnd_giaoh01.F... -Compiling hnd_giaoh11.F... -Compiling hnd_giaol10.F... -Compiling hnd_elfder.F... -Compiling hnd_giaos10.F... -Compiling hnd_giaotv10.F... Compiling hnd_giaobq10.F... Compiling hnd_giao_init.F... Compiling hnd_giao_1emem.F... @@ -16434,6 +16363,9 @@ Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... +Compiling hnd_giahnd.F... +Compiling hnd_giaxyz.F... +Compiling hnd_jkwrys.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -16442,6 +16374,8 @@ 56 | 70 b00(ig,m)=b00(ig,m-1)+b00(ig,1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling hnd_spdgia.F... +Compiling hnd_pso.F... hnd_giagnm.F:64:13: 62 | do 80 n=2,nmax-1 @@ -16530,11 +16464,6 @@ 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_giahnd.F... -Compiling hnd_giaxyz.F... -Compiling hnd_jkwrys.F... -Compiling hnd_spdgia.F... -Compiling hnd_pso.F... Compiling hnd_ops.F... Compiling hnd_dso.F... Compiling hnd_wleg.F... @@ -16598,25 +16527,25 @@ Compiling rel_oneld.F... Compiling rel_oneld_cosmo.F... Compiling rel_2e4cd_sf.F... -rel_oneld_cosmo.F:9:19: +Compiling rel_LLSSd.F... +Compiling rel_SSLLd.F... +Compiling rel_SSSSd.F... +rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -rel_oneld_cosmo.F:14:19: +rel_oneld.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -rel_oneld.F:9:19: +rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -rel_oneld.F:14:19: +rel_oneld_cosmo.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_LLSSd.F... -Compiling rel_SSLLd.F... -Compiling rel_SSSSd.F... rel_oneld_cosmo.F:115:17: 115 | logical doV ! compute potential (True/False) @@ -16685,19 +16614,19 @@ Compiling denmad.F... Compiling jacod.F... Compiling pdfded.F... -Compiling cmergd.F... Compiling tracd.F... +Compiling cmergd.F... Compiling densid.F... +Compiling oeigd.F... Compiling densid_z.F... Compiling shalfd.F... -Compiling oeigd.F... Compiling trafsd.F... Compiling creded.F... Compiling square.F... Compiling tramad.F... Compiling datoms.F... -Compiling guess_mem.F... Compiling starcd.F... +Compiling guess_mem.F... Compiling writel.F... Compiling printbasis.F... Compiling atscf_ecp.F... @@ -16736,21 +16665,43 @@ Compiling comp4_insert.F... Compiling scf_sym_adap.F... Compiling rhf_fock_2e.F... -Compiling ga_atom_blk.F... Compiling scf_lindep.F... -Compiling scf_input.F... +Compiling ga_atom_blk.F... Compiling scf.F... +Compiling scf_input.F... Compiling schwarz_init.F... Compiling vectors_inp.F... Compiling int_1e_ga.F... Compiling schwarz_pr.F... Compiling ga_orth_mos.F... -Compiling schwarz_tidy.F... Compiling int2e_balance.F... +Compiling schwarz_tidy.F... Compiling vectors.F... Compiling scf_sym_scr.F... Compiling ga_cont_blk.F... Compiling mull_pop.F... +Compiling matrix_exp.F... +Compiling scf_pstat.F... +Compiling schwarz_max.F... +Compiling movecs_proj.F... +Compiling movecs_rotate.F... +Compiling movecs_molden.F... +Compiling ao_fock_2e.F... +Compiling movecs_lock.F... +Compiling fock_2e.F... +Compiling fock_2e_et.F... +Compiling fock_2e_a.F... +Compiling print_aoints.F... +Compiling fock_2e_b.F... +Compiling fock_upd_blk.F... +Compiling fock_get_blk.F... +Compiling fock_2e_cdf.F... +Compiling scf_vec_guess.F... +Compiling rohf.F... +Compiling rohf_nr_sol.F... +Compiling rohf_wrap.F... +Compiling rohf_canon.F... +Compiling rohf_k2cf.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -16783,124 +16734,70 @@ 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -scf_lindep.F:69:51: +fock_2e.F:111:49: - 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 2 + 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 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. - | 2 - 192 | if (.not.rtdb_get(rtdb, 'scf:cam_omega', mt_dbl, 1, - 193 | & cam_omega)) cam_omega=0.d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -scf.F:307:56: + 111 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e.F:111:55: - 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) - | 2 + 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 ...... - 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)). -mull_pop.F:162:44: + 111 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e.F:127:51: - 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) - | 2 + 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 ...... - 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mull_pop.F:177:40: - - 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) - | 2 - 176 | do i = 1,nbf_at - 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling matrix_exp.F... -Compiling scf_pstat.F... -Compiling schwarz_max.F... -Compiling movecs_proj.F... -Compiling movecs_rotate.F... -Compiling movecs_molden.F... -Compiling movecs_lock.F... -Compiling ao_fock_2e.F... -Compiling fock_2e_et.F... -Compiling fock_2e_a.F... -Compiling fock_2e.F... -Compiling print_aoints.F... -Compiling fock_2e_b.F... -Compiling fock_upd_blk.F... -Compiling fock_2e_cdf.F... -Compiling fock_get_blk.F... -Compiling scf_vec_guess.F... -Compiling rohf.F... -Compiling rohf_nr_sol.F... -Compiling rohf_wrap.F... -Compiling rohf_canon.F... -Compiling rohf_k2cf.F... -vectors.F:1308:40: + 127 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e.F:127:57: - 1302 | ierr = eaf_read(unitno, offset, len1,lgth) - | 2 + 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 ...... - 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). -vectors.F:1162:41: + 127 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e.F:131:50: - 1156 | ierr = eaf_write(unitno, offset, len1,lgth) - | 2 + 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 ...... - 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). -vectors.F:195:43: - - 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) + 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 -...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -vectors.F:77:41: - - 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) - | 1 -...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -vectors.F:851:22: +fock_2e.F:131:56: - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 + 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 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: + 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +movecs_proj.F:181:32: - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 + 172 | call int_init(rtdb,2,basis_handles) + | 2 ...... - 868 | call ga_inquire(g_a, type, nrow, ncol) - | 1 + 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) -vectors.F:952:50: +scf_lindep.F:69:51: - 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then - | 2 + 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) 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)). + 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)). movecs_lock.F:77:26: 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) @@ -16909,14 +16806,27 @@ 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) -movecs_proj.F:181:32: +Compiling rohf_precon.F... +Compiling rohf_shift.F... +Compiling rohf_step.F... +Compiling rohf_rotate.F... +Compiling scf_get_info.F... +scf.F:193:9: - 172 | call int_init(rtdb,2,basis_handles) - | 2 + 191 | & cam_exch)) cam_exch=.false. + | 2 + 192 | if (.not.rtdb_get(rtdb, 'scf:cam_omega', mt_dbl, 1, + 193 | & cam_omega)) cam_omega=0.d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +scf.F:307:56: + + 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) + | 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) + 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)). scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -17013,54 +16923,40 @@ 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) -fock_2e.F:111:49: - - 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 111 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e.F:111:55: - - 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 111 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e.F:127:51: - - 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 127 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e.F:127:57: +mull_pop.F:162:44: - 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) + | 2 ...... - 127 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e.F:131:50: + 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +mull_pop.F:177:40: - 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 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) -fock_2e.F:131:56: + 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) + | 2 + 176 | do i = 1,nbf_at + 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling rohf_hscale.F... +Compiling fock_2e_file.F... +Compiling rohf_hxx.F... +Compiling rohf_fock.F... +rohf.F:135:14: - 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 135 | $ int_mb(k_irs), nmo) + | 1 ...... - 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) + 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... +Compiling rohf_hessv2.F... +Compiling rohf_dens.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -17109,14 +17005,12 @@ 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 movecs_phase.F... +Compiling riscf_fock.F... +Compiling riscf_init.F... +Compiling riscf_list.F... +Compiling riscf_tidy.F... +Compiling riscf_trans.F... rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -17125,66 +17019,46 @@ 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_precon.F... -Compiling rohf_shift.F... -Compiling rohf_step.F... -Compiling rohf_rotate.F... -Compiling scf_get_info.F... -Compiling rohf_hscale.F... -Compiling fock_2e_file.F... -Compiling rohf_hxx.F... -Compiling scf_movecs.F... -Compiling rohf_fock2g.F... -Compiling rohf_fock.F... -Compiling rohf_h2e.F... -Compiling rohf_dens.F... -Compiling rohf_h1e.F... -Compiling rohf_hessv2.F... -Compiling movecs_phase.F... -Compiling riscf_fock.F... -Compiling riscf_init.F... -Compiling riscf_list.F... -Compiling riscf_tidy.F... -scf_movecs.F:94:40: - - 16 | $ g_movecs)) - | 2 -...... - 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_fock.F:255:25: - - 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 -...... - 255 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_fock.F:255:46: - - 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 -...... - 255 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_fock.F:269:25: +Compiling do_riscf.F... +Compiling riscf_dovecs.F... +Compiling rohf_scat.F... +Compiling uhf.F... +Compiling uhf_hessv.F... +Compiling fock_2e_rep.F... +Compiling uhf_hessv2.F... +Compiling print_integ_list.F... +Compiling print_1eints.F... +Compiling riscf_square.F... +Compiling riscf_io.F... +Compiling rohf_lagr.F... +Compiling rohf_diis.F... +Compiling rhf_fock.F... +Compiling movecs_pr_anal.F... +Compiling multipole.F... +Compiling ga_mat_to_vec.F... +Compiling movecs_frag.F... +Compiling localize.F... +Compiling int_dip_ga.F... +Compiling fock_xc.F... +Compiling fock_j_fit.F... +Compiling rohf_jkfac.F... +Compiling uhf_jkfac.F... +riscf_square.F:75:57: - 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 + 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) + | 2 ...... - 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) -rohf_fock.F:269:46: + 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)). +riscf_trans.F:96:61: - 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) - | 2 + 64 | call ga_get (g_indx, i, i, j, j, indx, 1) + | 2 ...... - 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) + 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)). scf_get_info.F:363:58: 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) @@ -17193,10 +17067,6 @@ 550 | $ MT_LOG, 1, okeep)) okeep = .false. | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling riscf_trans.F... -Compiling do_riscf.F... -Compiling riscf_dovecs.F... -Compiling rohf_scat.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -17301,6 +17171,14 @@ 551 | $ g_movec, ooff, oend, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rohf_fock.F:255:25: + + 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) + | 2 +...... + 255 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_hessv2.F:552:17: 290 | $ g_movec, 1, nclosed, 1, nbf, @@ -17309,36 +17187,38 @@ 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 uhf.F... -Compiling uhf_hessv.F... -Compiling fock_2e_rep.F... -Compiling uhf_hessv2.F... -Compiling print_integ_list.F... -Compiling print_1eints.F... -Compiling riscf_square.F... -Compiling riscf_io.F... -Compiling movecs_pr_anal.F... -Compiling rohf_lagr.F... -Compiling rohf_diis.F... -Compiling rhf_fock.F... -riscf_square.F:75:57: +rohf_fock.F:255:46: - 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) - | 2 + 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) + | 2 ...... - 75 | call ga_get (g_three, first, last, in, in, three, nint) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling multipole.F... -Compiling ga_mat_to_vec.F... -riscf_trans.F:96:61: + 255 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rohf_fock.F:269:25: - 64 | call ga_get (g_indx, i, i, j, j, indx, 1) - | 2 + 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) + | 2 ...... - 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)). + 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) +rohf_fock.F:269:46: + + 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) + | 2 +...... + 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) +scf_movecs.F:94:40: + + 16 | $ g_movecs)) + | 2 +...... + 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -17379,31 +17259,69 @@ 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 movecs_frag.F... -Compiling localize.F... -Compiling int_dip_ga.F... -Compiling fock_xc.F... -rohf_diis.F:164:23: +vectors.F:1308:40: - 164 | $ g_movecs, 0.d0, g_tmp ) - | 1 + 1302 | ierr = eaf_read(unitno, offset, len1,lgth) + | 2 ...... - 414 | $ g_tmp2, 0.d0, g_tmp1 ) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_diis.F:167:54: + 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +vectors.F:1162:41: - 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, - | 1 + 1156 | ierr = eaf_write(unitno, offset, len1,lgth) + | 2 ...... - 413 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_fock, - | 2 + 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +vectors.F:195:43: + + 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +vectors.F:77:41: + + 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_diis.F:174:34: +vectors.F:851:22: - 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) + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 851 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:868:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 868 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:952:50: + + 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then + | 2 +...... + 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling rohf_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... movecs_frag.F:84:63: 56 | $ call errquit('movecs_fragment: no fragment info?',0, @@ -17412,6 +17330,18 @@ 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling uhf_hessv2_ext.F... +Compiling uhf_precond_ext.F... +Compiling scf_dump_evp_input.F... +Compiling cosmo_fock.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) +Making all in fast +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' fock_xc.F:117:54: 103 | & calc_type)) then @@ -17462,21 +17392,6 @@ 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 fock_j_fit.F... -Compiling rohf_jkfac.F... -Compiling uhf_jkfac.F... -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... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -17525,13 +17440,80 @@ 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 uhf_precond_ext.F... -Compiling scf_dump_evp_input.F... -Compiling cosmo_fock.F... -Making all in fast -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' +rohf_diis.F:164:23: + + 164 | $ g_movecs, 0.d0, g_tmp ) + | 1 +...... + 414 | $ g_tmp2, 0.d0, g_tmp1 ) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rohf_diis.F:167:54: + + 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, + | 1 +...... + 413 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_fock, + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rohf_diis.F:174:34: + + 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, + | 1 +Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) +rohf_hessv3.F:862:54: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:863:54: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:882:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 882 | & g_tmp2,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:883:56: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:888:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 888 | & g_tmp3,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:890:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 890 | & g_dpv,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:69:17: + + 69 | $ pflg, g_movecs, oskel, noskew, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -17620,69 +17602,6 @@ 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) -rohf_hessv3.F:862:54: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:863:54: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:882:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 882 | & g_tmp2,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:883:56: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:888:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 888 | & g_tmp3,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:890:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 890 | & g_dpv,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:69:17: - - 69 | $ pflg, g_movecs, oskel, noskew, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -rohf_hessv3_ext.F:88:11: - - 88 | & g_movecs, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -rohf_hessv3_ext.F:429:11: - - 429 | & g_movecs, ! in : MO coefficients - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -17761,6 +17680,16 @@ 867 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3_ext.F:88:11: + + 88 | & g_movecs, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +rohf_hessv3_ext.F:429:11: + + 429 | & g_movecs, ! in : MO coefficients + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) uhf_hessv2_ext.F:4115:72: 4115 | & GA_ERR) @@ -17807,37 +17736,27 @@ Compiling xlm_poles.F... Compiling cheby.F... Compiling fastj.F... -Compiling cart_trans.F... Compiling anlfit.F... +Compiling cart_trans.F... Compiling gauleg.f... Compiling solver.F... Compiling vsint.F... Compiling pot_shell.F... -ao_replicated.F:988:72: - - 988 | do i = ilo, ihi - | ^ -Warning: 'ilo' may be used uninitialized [-Wmaybe-uninitialized] -ao_replicated.F:916:17: - - 916 | integer ilo, ihi, inprim, ingen, itype - | ^ -note: 'ilo' declared here -ao_replicated.F:988:72: - - 988 | do i = ilo, ihi - | ^ -Warning: 'ihi' may be used uninitialized [-Wmaybe-uninitialized] -ao_replicated.F:916:22: - - 916 | integer ilo, ihi, inprim, ingen, itype - | ^ -note: 'ihi' declared here Compiling fastj_direct.F... Compiling fastj_range.f... Compiling newfmm.F... Compiling potential.F... Compiling sint.F... +sint.F:146:72: + + 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) +sint.F:25:72: + + 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) solver.F:1030:15: 1029 | do j = 0,lmax @@ -17868,16 +17787,6 @@ 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -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) vsint.F:999:72: 999 | n4=n5 @@ -17888,6 +17797,26 @@ 999 | n4=n5 | ^ note: 'n5' was declared here +ao_replicated.F:988:72: + + 988 | do i = ilo, ihi + | ^ +Warning: 'ilo' may be used uninitialized [-Wmaybe-uninitialized] +ao_replicated.F:916:17: + + 916 | integer ilo, ihi, inprim, ingen, itype + | ^ +note: 'ilo' declared here +ao_replicated.F:988:72: + + 988 | do i = ilo, ihi + | ^ +Warning: 'ihi' may be used uninitialized [-Wmaybe-uninitialized] +ao_replicated.F:916:22: + + 916 | integer ilo, ihi, inprim, ingen, itype + | ^ +note: 'ihi' declared here newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -17904,16 +17833,6 @@ 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)). -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)) @@ -17940,6 +17859,16 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here +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:1639:72: 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid @@ -17950,7 +17879,6 @@ 1256 | double precision x, y, z, potfmm, potgrid, fact | ^ note: 'potgrid' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' pot_shell.F:203:72: 203 | time_init = time_init + util_cpusec()-start @@ -17961,6 +17889,7 @@ 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:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -18137,6 +18066,14 @@ 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +direct_mp2.F:118:58: + + 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). moints_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -18177,14 +18114,6 @@ 96 | $ 1, odisk)) odisk = .false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -direct_mp2.F:118:58: - - 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). sifs1.F:1371:13: 911 | & fcore, ibitv, ierr ) @@ -18406,6 +18335,14 @@ 89 | if (.not. rtdb_put(rtdb,'dft:ipop', mt_int, 1, ipop)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +grid_inp.F:144:60: + + 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) + | 2 +...... + 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). conv_inp.F:191:55: 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) @@ -18430,14 +18367,6 @@ 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_inp.F:144:60: - - 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) - | 2 -...... - 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). occup_input.F:196:52: 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) @@ -18570,21 +18499,16 @@ Compiling dft_pstat.F... Compiling fukui.F... Compiling dft_canorg.F... -Compiling dft_dump_info.F... Compiling dft_diagn.F... -Compiling dft_printinfo.F... +Compiling dft_dump_info.F... Compiling dft_fant.F... +Compiling dft_printinfo.F... Compiling dft_fock_efield.F... Compiling dft_frac_mo.F... Compiling dft_nwmolden.F... Compiling dft_spinflip.F... Compiling dft_quickguess.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft' -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_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -18633,14 +18557,11 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_nwmolden.F:98:30: +dft_fock_efield.F:95:72: - 57 | call ga_brdcst(2020, io_res, inntsize, 0) - | 2 -...... - 98 | call ga_brdcst(1984, eval, ispin, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 95 | $ call errquit (pname//"invalid negative exp_cutoff") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) dft_frac_mo.F:59:9: 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) @@ -18649,6 +18570,14 @@ 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_nwmolden.F:98:30: + + 57 | call ga_brdcst(2020, io_res, inntsize, 0) + | 2 +...... + 98 | call ga_brdcst(1984, eval, ispin, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) @@ -18846,6 +18775,7 @@ Compiling dft_get_conv_info.F... Compiling dft_roks_energy.F... Compiling dft_roks_fock.F... +Compiling dft_roks_hessv_2e.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -18854,7 +18784,6 @@ 39 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_roks_hessv_2e.F... Compiling dft_roks_hessv.F... Compiling dft_roks_hessv_xx.F... Compiling dft_roks_nr_solve.F... @@ -18862,10 +18791,42 @@ Compiling dft_roks_step_energy.F... Compiling dft_uks_energy.F... Compiling dft_uks_hessv_2e.F... -Compiling dft_uks_hessv.F... Compiling dft_uks_nr_solve.F... -Compiling dft_uks_search_precond.F... +Compiling dft_uks_hessv.F... Compiling dft_uks_step_energy.F... +Compiling dft_uks_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)). +dft_cg_info.F:54:11: + + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 2 +...... + 54 | $ nr_gswitch)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_cg_info.F:60:56: + + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 2 +...... + 60 | if (.not.rtdb_get(rtdb, 'dft:skeleton',MT_LOG, 1, oskel)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +dft_cg_info.F:72:55: + + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 2 +...... + 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -18874,22 +18835,14 @@ 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_cg_solve.F:120:11: +dft_uks_energy.F:331:49: - 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. - | 2 + 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then + | 2 ...... - 120 | & ssmear))then - | 1 + 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_roks_hessv_2e.F:298:57: - - 282 | & calc_type)) then - | 2 -...... - 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -18930,37 +18883,13 @@ 450 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_cg_info.F:54:11: +dft_cg_solve.F:120:11: - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 + 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. + | 2 ...... - 54 | $ nr_gswitch)) then + 120 | & ssmear))then | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_cg_info.F:60:56: - - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 -...... - 60 | if (.not.rtdb_get(rtdb, 'dft:skeleton',MT_LOG, 1, oskel)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_cg_info.F:72:55: - - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 -...... - 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_uks_energy.F:331:49: - - 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then - | 2 -...... - 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then - | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft_cg' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -18974,14 +18903,14 @@ Compiling dft_scf_so.F... Compiling dft_densmso.F... Compiling dft_mxovlso.F... -Compiling dft_gradients_so.F... Compiling grad_force_so.F... +Compiling dft_gradients_so.F... Compiling vectors_so.F... Compiling grad_dens_so.F... Compiling grad1_so.F... Compiling diis_driver_so.F... -Compiling diis_bsolve_so.F... Compiling diis_bld12_so.F... +Compiling diis_bsolve_so.F... Compiling diis_core_so.F... Compiling diis_hamwgt_so.F... Compiling diis_refvec_so.F... @@ -18991,6 +18920,11 @@ Compiling getv_exchX.F... Compiling getv_exchY.F... Compiling getv_exchZ.F... +Compiling getv_dftxc.F... +Compiling sym_mo_adapt_so.F... +Compiling sym_char_tab_so.F... +Compiling scf_sym_adap_so.F... +Compiling sym_mo_ap_op_so.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -19055,10 +18989,15 @@ 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_dftxc.F... -Compiling sym_mo_adapt_so.F... -Compiling sym_char_tab_so.F... -Compiling scf_sym_adap_so.F... +Compiling sym_op_clsfy_so.F... +Compiling ga_orth_mos_so.F... +Compiling ga_orthog_so.F... +Compiling sym_op_cname_so.F... +Compiling grad_dens_so2.F... +Compiling dft_scf_utils_so.F... +Compiling dft_frac_mo_so.F... +Compiling xc_exso.F... +Compiling getv_coul_cd.F... grad_force_so.F:269:63: 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -19067,23 +19006,7 @@ 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)). -movecs_anal_so.F:464:49: - - 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, - | 2 - 463 | $ 0.0d0,g_tmp2) - 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -movecs_anal_so.F:464:56: - - 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, - | 2 - 463 | $ 0.0d0,g_tmp2) - 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_gradients_so.F:486:34: +dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) | 2 @@ -19099,6 +19022,21 @@ 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) +dft_frac_mo_so.F:59:9: + + 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) + | 2 +...... + 59 | & dbl_mb(k_occ)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sym_mo_adapt_so.F:436:30: + + 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') + | 2 + 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) dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -19147,16 +19085,22 @@ 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 sym_mo_ap_op_so.F... -Compiling sym_op_clsfy_so.F... -Compiling ga_orth_mos_so.F... -sym_mo_adapt_so.F:436:30: +movecs_anal_so.F:464:49: - 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') - | 2 - 436 | call ga_igop(msg_sym_2, irs, nvec, '+') - | 1 + 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, + | 2 + 463 | $ 0.0d0,g_tmp2) + 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +movecs_anal_so.F:464:56: + + 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, + | 2 + 463 | $ 0.0d0,g_tmp2) + 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -19173,21 +19117,6 @@ 808 | $ call errquit('matrix_fwrite: ma failed', nrow, MA_ERR) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ga_orthog_so.F... -Compiling sym_op_cname_so.F... -Compiling grad_dens_so2.F... -Compiling dft_scf_utils_so.F... -Compiling dft_frac_mo_so.F... -Compiling xc_exso.F... -Compiling getv_coul_cd.F... -dft_frac_mo_so.F:59:9: - - 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) - | 2 -...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/so_dft' 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_scf_so.o dft_densmso.o dft_mxovlso.o grad_force_so.o dft_gradients_so.o vectors_so.o grad_dens_so.o grad1_so.o diis_driver_so.o diis_bsolve_so.o diis_bld12_so.o diis_core_so.o diis_hamwgt_so.o diis_refvec_so.o movecs_anal_so.o getv_coul.o getv_exch0.o getv_exchX.o getv_exchY.o getv_exchZ.o getv_dftxc.o sym_mo_adapt_so.o sym_char_tab_so.o scf_sym_adap_so.o sym_mo_ap_op_so.o sym_op_clsfy_so.o ga_orth_mos_so.o ga_orthog_so.o sym_op_cname_so.o grad_dens_so2.o dft_scf_utils_so.o dft_frac_mo_so.o xc_exso.o getv_coul_cd.o @@ -19238,14 +19167,14 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/coulomb' Making all in xc make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/xc' -Compiling xc_getvxc.F... Compiling xc_getv.F... +Compiling xc_getvxc.F... Compiling xc_exact_pot.F... Compiling xc_sicutil.F... Compiling chk_dens.F... Compiling xc_util.F... -Compiling xc_chkdispauto.F... Compiling xc_vdw_init.F... +Compiling xc_chkdispauto.F... Compiling 2ndDerivB97.c... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/xc' 2ndDerivB97.c: In function 'dft_xckernel_cb97_': @@ -19284,8 +19213,8 @@ 501 | double Gec_b0_rb,Gec_b0_rbrb; | ^~~~~~~~~ Compiling xc_eval_basis.F... -Compiling eumac.F... Compiling a_dist.F... +Compiling eumac.F... Compiling qdist.F... Compiling scat_mat.F... Compiling setACmat.F... @@ -19295,8 +19224,8 @@ Compiling xc_dirac_screened.F... Compiling xc_fitv.F... Compiling xc_hfexch.F... -Compiling xc_lyp88.F... Compiling xc_lebedev.F... +Compiling xc_lyp88.F... Compiling xc_perdew86.F... Compiling xc_perdew91.F... Compiling xc_pw91lda.F... @@ -19307,119 +19236,21 @@ Compiling xc_vwn_1_rpa.F... Compiling xc_vwn_2.F... Compiling xc_vwn_3.F... -xc_eval_basis.F:2530:20: - - 1031 | call ycopy(nq, drad, 1, chi, 1) - | 2 -...... - 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_vwn_4.F... -Compiling xc_vwn_5.F... Compiling xc_eval_fnl.F... +Compiling xc_vwn_5.F... Compiling xc_fd.F... Compiling xc_pbe96.F... -xc_eval_fnl.F:2046:29: - - 2046 | & 0d0, .false., 0d0, - | 1 -Warning: Rank mismatch in argument 'laprho' at (1) (rank-1 and scalar) -xc_eval_fnl.F:2046:43: - - 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... Compiling xc_murakn.F... -xc_pbe96.F:1424:72: - - 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac - | ^ -Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:30:26: - - 30 | double precision fac, facl - | ^ -note: 'fac' was declared here -xc_pbe96.F:934:13: - - 934 | if (id_cpbe.eq.3) then - | ^ -Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:24:31: - - 24 | integer ipol, nq, id_cpbe - | ^ -note: 'id_cpbe' was declared here -xc_pbe96.F:374:36: - - 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then - | ^ -Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:18: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'lfac' was declared here -xc_pbe96.F:1423:13: - - 1423 | if (nlfac) then - | ^ -Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:25: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'nlfac' was declared here Compiling xc_mitani.F... Compiling xc_mitani_dmr.F... Compiling xc_signf.F... Compiling xc_gill96.F... Compiling xc_xmpw91.F... -xc_pbe96.F:1424:72: - - 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac - | ^ -Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:30:26: - - 30 | double precision fac, facl - | ^ -note: 'fac' was declared here -xc_pbe96.F:934:13: - - 934 | if (id_cpbe.eq.3) then - | ^ -Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:24:31: - - 24 | integer ipol, nq, id_cpbe - | ^ -note: 'id_cpbe' was declared here -xc_pbe96.F:374:36: - - 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then - | ^ -Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:18: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'lfac' was declared here -xc_pbe96.F:1423:13: - - 1423 | if (nlfac) then - | ^ -Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:25: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'nlfac' was declared here Compiling xc_xpkzb99.F... Compiling xc_cpkzb99.F... Compiling xc_cMpbe96.F... @@ -19427,6 +19258,24 @@ Compiling xc_ctpss03.F... Compiling xc_oep.F... Compiling xc_sic_pert.F... +xc_eval_basis.F:2530:20: + + 1031 | call ycopy(nq, drad, 1, chi, 1) + | 2 +...... + 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) +xc_eval_fnl.F:2046:29: + + 2046 | & 0d0, .false., 0d0, + | 1 +Warning: Rank mismatch in argument 'laprho' at (1) (rank-1 and scalar) +xc_eval_fnl.F:2046:43: + + 2046 | & 0d0, .false., 0d0, + | 1 +Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) Compiling xc_sic.F... Compiling localize_sic.F... Compiling xc_optx.F... @@ -19440,105 +19289,60 @@ Compiling xc_kop.F... Compiling xc_bc95.F... Compiling xc_xm05.F... -xc_pbe96.F:1420:72: +Compiling xc_cm05.F... +Compiling xc_xpw6.F... +Compiling xc_xvs98.F... +Compiling xc_cvs98.F... +Compiling xc_xm06.F... +Compiling xc_cm06.F... +Compiling xc_spbe96.F... +Compiling xc_kt1.F... +Compiling xc_ssbD_1.F... +Compiling xc_s12x.F... +Compiling xc_cams12x.F... +Compiling xc_camb88.F... +Compiling xc_att_xc.F... +xc_cm05.F:350:72: - 1420 | Ec = Ec+nepsc*qwght(n)*fac + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) | ^ -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: +Warning: 'sss1' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:36: - 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ -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: +note: 'sss1' was declared here +xc_cm05.F:350:72: - 1085 | fAtden3 = fAtden2*fAtden + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) | ^ -Warning: 'fatden2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:124:30: +Warning: 'sss2' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:42: - 124 | double precision fAtden2 - | ^ -note: 'fatden2' was declared here -xc_pbe96.F:1169:72: + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^ +note: 'sss2' was declared here +xc_cm05.F:350:72: - 1169 | D + d3fAtnumdt2dA/fAtden + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) | ^ -Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:34: +Warning: 'sss3' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:48: - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^ -note: 'd2fatnumdt2' was declared here -xc_pbe96.F:1181:72: + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^ +note: 'sss3' was declared here +xc_cm05.F:350:72: - 1181 | B (fAtden4) + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) | ^ -Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:48: +Warning: 'sss4' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:54: - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^ -note: 'd2fatnumdtda' was declared here -Compiling xc_cm05.F... -Compiling xc_xpw6.F... -Compiling xc_xvs98.F... -Compiling xc_cvs98.F... -Compiling xc_xm06.F... -Compiling xc_cm06.F... -Compiling xc_spbe96.F... -Compiling xc_kt1.F... -Compiling xc_ssbD_1.F... + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^ +note: 'sss4' was declared here +Compiling xc_camxpbe96.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -19569,6 +19373,12 @@ 54 | double precision at, at10, at11, C1, C2, fL, fNL | ^ note: 'at11' was declared here +xc_pbe96.F:1424:72: + + 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac + | ^ +Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] +Compiling xc_camxlsd.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -19649,48 +19459,43 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss1' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:36: +xc_pbe96.F:30:26: - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^ -note: 'sss1' was declared here -xc_cm05.F:350:72: + 30 | double precision fac, facl + | ^ +note: 'fac' was declared here +xc_pbe96.F:934:13: - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss2' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:42: + 934 | if (id_cpbe.eq.3) then + | ^ +Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:24:31: - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^ -note: 'sss2' was declared here -xc_cm05.F:350:72: + 24 | integer ipol, nq, id_cpbe + | ^ +note: 'id_cpbe' was declared here +xc_pbe96.F:374:36: - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss3' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:48: + 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then + | ^ +Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:18: - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^ -note: 'sss3' was declared here -xc_cm05.F:350:72: + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'lfac' was declared here +xc_pbe96.F:1423:13: - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss4' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:54: + 1423 | if (nlfac) then + | ^ +Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:25: - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^ -note: 'sss4' was declared here -Compiling xc_s12x.F... -Compiling xc_cams12x.F... + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'nlfac' was declared here +Compiling xc_xwpbe.F... +Compiling hse08fx.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -19731,17 +19536,319 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp4' was declared here -Compiling xc_camb88.F... -Compiling xc_att_xc.F... -Compiling xc_camxpbe96.F... -Compiling xc_camxlsd.F... -Compiling xc_xwpbe.F... Compiling xc_xsogga.F... -Compiling hse08fx.F... Compiling xc_xmvs15.F... Compiling xc_xm11.F... Compiling xc_xmn12.F... Compiling xc_xmn15.F... +Compiling xc_csogga.F... +Compiling xc_cm11.F... +Compiling steric_energy.F... +Compiling xc_3rd_deriv.F... +Compiling xc_xpw86.F... +xc_pbe96.F:1424:72: + + 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac + | ^ +Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:30:26: + + 30 | double precision fac, facl + | ^ +note: 'fac' was declared here +xc_pbe96.F:934:13: + + 934 | if (id_cpbe.eq.3) then + | ^ +Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:24:31: + + 24 | integer ipol, nq, id_cpbe + | ^ +note: 'id_cpbe' was declared here +xc_pbe96.F:374:36: + + 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then + | ^ +Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:18: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'lfac' was declared here +xc_pbe96.F:1423:13: + + 1423 | if (nlfac) then + | ^ +Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:25: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'nlfac' was declared here +Compiling xc_xb86b.F... +Compiling xc_xdm.F... +Compiling ts_eval_fnl.F... +Compiling ts_tf.F... +Compiling ts_vw.F... +Compiling xc_xn12.F... +Compiling xc_xscan.F... +Compiling xc_cscan.F... +Compiling xc_xscanl.F... +Compiling xc_cscanl.F... +Compiling ts_pc.F... +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +Warning: 'cca[1]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:190:72: + + 190 | fa2 = CcA(2) *Ffrac**F2 + | ^ +Warning: 'cca[2]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[2]' was declared here +xc_csogga.F:191:72: + + 191 | fa3 = CcA(3) *Ffrac**F3 + | ^ +Warning: 'cca[3]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[3]' was declared here +xc_csogga.F:192:72: + + 192 | fa4 = CcA(4) *Ffrac**F4 + | ^ +Warning: 'cca[4]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[4]' was declared here +xc_csogga.F:193:72: + + 193 | fa5 = CcA(5) *Ffrac**F5 + | ^ +Warning: 'cca[5]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[5]' was declared here +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +Warning: 'ccb[1]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:196:72: + + 196 | fb2 = CcB(2) *Fexp**F2 + | ^ +Warning: 'ccb[2]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[2]' was declared here +xc_csogga.F:197:72: + + 197 | fb3 = CcB(3) *Fexp**F3 + | ^ +Warning: 'ccb[3]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[3]' was declared here +xc_csogga.F:198:72: + + 198 | fb4 = CcB(4) *Fexp**F4 + | ^ +Warning: 'ccb[4]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[4]' was declared here +xc_csogga.F:199:72: + + 199 | fb5 = CcB(5) *Fexp**F5 + | ^ +Warning: 'ccb[5]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[5]' was declared here +Compiling xc_xncap.F... +Compiling xc_xr2scan.F... +xc_xn12.F:264:72: + + 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 + | ^ +Warning: 'cc00' may be used uninitialized [-Wmaybe-uninitialized] +xc_xn12.F:196:11: + + 196 | CC00 = 1.00000D+00 + | ^ +note: 'cc00' was declared here +xc_xn12.F:264:72: + + 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 + | ^ +Warning: 'cc01' may be used uninitialized [-Wmaybe-uninitialized] +xc_xn12.F:197:11: + + 197 | CC01 = 5.07880D-01 + | ^ +note: 'cc01' was declared here +xc_xn12.F:264:72: + + 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 + | ^ +Warning: 'cc02' may be used uninitialized [-Wmaybe-uninitialized] +xc_xn12.F:198:11: + + 198 | CC02 = 1.68233D-01 + | ^ +note: 'cc02' was declared here +xc_xn12.F:264:72: + + 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 + | ^ +Warning: 'cc03' may be used uninitialized [-Wmaybe-uninitialized] +xc_xn12.F:199:11: + + 199 | CC03 = 1.28887D-01 + | ^ +note: 'cc03' was declared here +xc_xn12.F:264:72: + + 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 + | ^ +Warning: 'cc10' may be used uninitialized [-Wmaybe-uninitialized] +xc_xn12.F:200:11: + + 200 | CC10 = 8.60211D-02 + | ^ +note: 'cc10' was declared here +xc_xn12.F:264:72: + + 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 + | ^ +Warning: 'cc11' may be used uninitialized [-Wmaybe-uninitialized] +xc_xn12.F:201:11: + + 201 | CC11 = -1.71008D+01 + | ^ +note: 'cc11' was declared here +xc_xn12.F:264:72: + + 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 + | ^ +Warning: 'cc12' may be used uninitialized [-Wmaybe-uninitialized] +xc_xn12.F:202:11: + + 202 | CC12 = 6.50814D+01 + | ^ +note: 'cc12' was declared here +xc_xn12.F:264:72: + + 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 + | ^ +Warning: 'cc13' may be used uninitialized [-Wmaybe-uninitialized] +xc_xn12.F:203:11: + + 203 | CC13 = -7.01726D+01 + | ^ +note: 'cc13' was declared here +xc_xn12.F:264:72: + + 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 + | ^ +Warning: 'cc20' may be used uninitialized [-Wmaybe-uninitialized] +xc_xn12.F:204:11: + + 204 | CC20 = -3.90755D-01 + | ^ +note: 'cc20' was declared here +xc_xn12.F:264:72: + + 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 + | ^ +Warning: 'cc21' may be used uninitialized [-Wmaybe-uninitialized] +xc_xn12.F:205:11: + + 205 | CC21 = 5.13392D+01 + | ^ +note: 'cc21' was declared here +xc_xn12.F:264:72: + + 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 + | ^ +Warning: 'cc22' may be used uninitialized [-Wmaybe-uninitialized] +xc_xn12.F:206:11: + + 206 | CC22 = -1.66220D+02 + | ^ +note: 'cc22' was declared here +xc_xn12.F:264:72: + + 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 + | ^ +Warning: 'cc23' may be used uninitialized [-Wmaybe-uninitialized] +xc_xn12.F:207:11: + + 207 | CC23 = 1.42738D+02 + | ^ +note: 'cc23' was declared here +xc_xn12.F:264:72: + + 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 + | ^ +Warning: 'cc30' may be used uninitialized [-Wmaybe-uninitialized] +xc_xn12.F:208:11: + + 208 | CC30 = 4.03611D-01 + | ^ +note: 'cc30' was declared here +xc_xn12.F:264:72: + + 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 + | ^ +Warning: 'cc31' may be used uninitialized [-Wmaybe-uninitialized] +xc_xn12.F:209:11: + + 209 | CC31 = -3.44631D+01 + | ^ +note: 'cc31' was declared here +xc_xn12.F:264:72: + + 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 + | ^ +Warning: 'cc32' may be used uninitialized [-Wmaybe-uninitialized] +xc_xn12.F:210:11: + + 210 | CC32 = 7.61661D+01 + | ^ +note: 'cc32' was declared here +xc_xn12.F:264:72: + + 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 + | ^ +Warning: 'cc33' may be used uninitialized [-Wmaybe-uninitialized] +xc_xn12.F:211:11: + + 211 | CC33 = -2.41834D+00 + | ^ +note: 'cc33' was declared here xc_xsogga.F:278:72: 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 @@ -19852,112 +19959,14 @@ 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^ note: 'cxb5' was declared here -Compiling xc_csogga.F... -Compiling xc_cm11.F... -Compiling steric_energy.F... -Compiling xc_3rd_deriv.F... -Compiling xc_xpw86.F... -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -Warning: 'cca[1]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:190:72: - - 190 | fa2 = CcA(2) *Ffrac**F2 - | ^ -Warning: 'cca[2]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[2]' was declared here -xc_csogga.F:191:72: - - 191 | fa3 = CcA(3) *Ffrac**F3 - | ^ -Warning: 'cca[3]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[3]' was declared here -xc_csogga.F:192:72: - - 192 | fa4 = CcA(4) *Ffrac**F4 - | ^ -Warning: 'cca[4]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[4]' was declared here -xc_csogga.F:193:72: - - 193 | fa5 = CcA(5) *Ffrac**F5 - | ^ -Warning: 'cca[5]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[5]' was declared here -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -Warning: 'ccb[1]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:196:72: - - 196 | fb2 = CcB(2) *Fexp**F2 - | ^ -Warning: 'ccb[2]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[2]' was declared here -xc_csogga.F:197:72: - - 197 | fb3 = CcB(3) *Fexp**F3 - | ^ -Warning: 'ccb[3]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[3]' was declared here -xc_csogga.F:198:72: - - 198 | fb4 = CcB(4) *Fexp**F4 - | ^ -Warning: 'ccb[4]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[4]' was declared here -xc_csogga.F:199:72: - - 199 | fb5 = CcB(5) *Fexp**F5 - | ^ -Warning: 'ccb[5]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[5]' was declared here -Compiling xc_xb86b.F... -Compiling xc_xdm.F... -Compiling ts_eval_fnl.F... -Compiling ts_tf.F... -Compiling ts_vw.F... -Compiling xc_xn12.F... -Compiling xc_xscan.F... -Compiling xc_xscanl.F... -Compiling xc_cscan.F... -Compiling xc_cscanl.F... -Compiling ts_pc.F... +Compiling xc_xr2scanl.F... +Compiling xc_cr2scan.F... +Compiling xc_cr2scanl.F... +Compiling xc_hcth_extra.F... +Compiling xc_rhogen_adft.F... +Compiling xc_tabcd_adft.F... +Compiling xc_vdw_main.F... +Compiling xc_vdw_util.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -20118,166 +20127,6 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc00' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:196:11: - - 196 | CC00 = 1.00000D+00 - | ^ -note: 'cc00' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc01' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:197:11: - - 197 | CC01 = 5.07880D-01 - | ^ -note: 'cc01' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc02' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:198:11: - - 198 | CC02 = 1.68233D-01 - | ^ -note: 'cc02' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc03' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:199:11: - - 199 | CC03 = 1.28887D-01 - | ^ -note: 'cc03' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc10' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:200:11: - - 200 | CC10 = 8.60211D-02 - | ^ -note: 'cc10' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc11' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:201:11: - - 201 | CC11 = -1.71008D+01 - | ^ -note: 'cc11' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc12' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:202:11: - - 202 | CC12 = 6.50814D+01 - | ^ -note: 'cc12' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc13' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:203:11: - - 203 | CC13 = -7.01726D+01 - | ^ -note: 'cc13' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc20' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:204:11: - - 204 | CC20 = -3.90755D-01 - | ^ -note: 'cc20' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc21' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:205:11: - - 205 | CC21 = 5.13392D+01 - | ^ -note: 'cc21' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc22' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:206:11: - - 206 | CC22 = -1.66220D+02 - | ^ -note: 'cc22' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc23' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:207:11: - - 207 | CC23 = 1.42738D+02 - | ^ -note: 'cc23' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc30' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:208:11: - - 208 | CC30 = 4.03611D-01 - | ^ -note: 'cc30' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc31' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:209:11: - - 209 | CC31 = -3.44631D+01 - | ^ -note: 'cc31' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc32' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:210:11: - - 210 | CC32 = 7.61661D+01 - | ^ -note: 'cc32' was declared here -xc_xn12.F:264:72: - - 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 - | ^ -Warning: 'cc33' may be used uninitialized [-Wmaybe-uninitialized] -xc_xn12.F:211:11: - - 211 | CC33 = -2.41834D+00 - | ^ -note: 'cc33' was declared here xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) @@ -20338,8 +20187,6 @@ 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^ note: 'dalphadt' was declared here -Compiling xc_xncap.F... -Compiling xc_xr2scan.F... xc_xdm.F:29:56: 25 | & lxdm)) lxdm = 0 @@ -20348,12 +20195,14 @@ 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_xr2scanl.F... -Compiling xc_cr2scan.F... -Compiling xc_cr2scanl.F... -Compiling xc_hcth_extra.F... -Compiling xc_rhogen_adft.F... -Compiling xc_tabcd_adft.F... +xc_vdw_main.F:516:53: + + 479 | if (.not.rtdb_get(rtdb,'dft:ivdw',MT_INT,1,ivdw)) + | 2 +...... + 516 | if (.not.rtdb_get(rtdb,'dft:vdwalpha',MT_DBL,1,alpha)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) @@ -20384,16 +20233,96 @@ 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn | ^ note: 'dtdnb' was declared here -Compiling xc_vdw_main.F... -Compiling xc_vdw_util.F... -xc_vdw_main.F:516:53: +xc_pbe96.F:1420:72: - 479 | if (.not.rtdb_get(rtdb,'dft:ivdw',MT_INT,1,ivdw)) - | 2 -...... - 516 | if (.not.rtdb_get(rtdb,'dft:vdwalpha',MT_DBL,1,alpha)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 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 make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/xc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/xc' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -20533,6 +20462,9 @@ Compiling grid_neighb.F... Compiling grid_cleanup.F... Compiling grid_gaussq.F... +Compiling grid_finpts.F... +Compiling grid_init.F... +Compiling grid_loop.F... grid_update_rtdb.F:33:66: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) @@ -20549,6 +20481,9 @@ 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_xcfit.F... +Compiling dftg_loop.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' grid_setrad.F:121:58: 46 | & tol_reset)) tol_reset = .true. @@ -20557,28 +20492,6 @@ 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_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_invariant.F:235:19: - - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -...... - 235 | call ycopy(9,qrot,1,qin,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_invariant.F:107:22: - - 107 | call ycopy(9,qrot,1,c,1) - | 1 -...... - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) grid_acc_def.F:336:57: 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -20603,6 +20516,22 @@ 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +grid_invariant.F:235:19: + + 151 | call ycopy(9,0d0,0,qrot, 1) + | 2 +...... + 235 | call ycopy(9,qrot,1,qin,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +grid_invariant.F:107:22: + + 107 | call ycopy(9,qrot,1,c,1) + | 1 +...... + 151 | call ycopy(9,0d0,0,qrot, 1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -20663,43 +20592,6 @@ 36 | double precision ass,distnc,distnn,wsum | ^ note: 'ass' was declared here -grid_quadv0.F:463:72: - - 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -grid_quadv0.F:617:51: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_quadv0.F:779:60: - - 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_quadv0.F:911:47: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_quadv0a.F:237:34: - - 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes - | 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) @@ -20764,6 +20656,43 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +grid_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 @@ -20876,19 +20805,6 @@ Compiling dftg_gridv0b.F... Compiling dftg_griddo.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/dftgrad' -dftg_gridv0a.F:147:56: - - 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) - | 2 -...... - 147 | if (.not. rtdb_get(rtdb, 'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dftg_gridv0a.F:162:72: - - 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) dft_gradients.F:544:52: 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) @@ -20913,14 +20829,6 @@ 616 | 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) -dftg_gridv0.F:195:9: - - 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) - | 2 -...... - 195 | & ldew))ldew=.true. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_gradients.F:657:33: 655 | call intd_init(rtdb,2,nmo) @@ -20929,6 +20837,27 @@ 657 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dftg_gridv0a.F:147:56: + + 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) + | 2 +...... + 147 | if (.not. rtdb_get(rtdb, 'dft:ipop', mt_int, 1, ipop)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +dftg_gridv0a.F:162:72: + + 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +dftg_gridv0.F:195:9: + + 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) + | 2 +...... + 195 | & ldew))ldew=.true. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dftg_gridv0.F:33:28: 33 | . iga_dens, force, 0d0, 0, 1, natoms, @@ -21030,7 +20959,6 @@ Compiling tddft_schmidt.F... Compiling tddft_fold.F... Compiling tddft_bdtensor.F... -Compiling tddft_patch.F... tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -21047,6 +20975,19 @@ 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_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... +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_iguess.F:172:64: 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) @@ -21055,14 +20996,6 @@ 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tddft_davidson.F:262:51: - - 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) - | 2 -...... - 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_energy.F:163:54: 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -21079,7 +21012,6 @@ 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_civecs_phase.F... tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -21152,49 +21084,6 @@ 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_oscstr.F... -Compiling tddft_checkpoint.F... -Compiling tddft_restart.F... -Compiling tddft_s2.F... -Compiling tddft_simpleso.F... -tddft_analysis.F:241:46: - - 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) - | 2 -...... - 241 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_analysis.F:1756:53: - - 1439 | + 1,osc_str)) then - | 2 -...... - 1756 | if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_analysis.F:1775:40: - - 1439 | + 1,osc_str)) then - | 2 -...... - 1775 | $ 'tddft:wgsrf_cosmo_vem',mt_dbl,1,wgsrf_cosmo_vem)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_analysis.F:1783:40: - - 1439 | + 1,osc_str)) then - | 2 -...... - 1783 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_lanczos.F... -Compiling tddft_lanczos_tda.F... -Compiling tddft_dipole.F... -Compiling tddft_prod_v.F... -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) @@ -21203,6 +21092,14 @@ 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_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_basis.F:105:29: 61 | call int_init(rtdb, 1, cd_bas_han) @@ -21251,6 +21148,38 @@ 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_analysis.F:241:46: + + 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) + | 2 +...... + 241 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_analysis.F:1756:53: + + 1439 | + 1,osc_str)) then + | 2 +...... + 1756 | if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_analysis.F:1775:40: + + 1439 | + 1,osc_str)) then + | 2 +...... + 1775 | $ 'tddft:wgsrf_cosmo_vem',mt_dbl,1,wgsrf_cosmo_vem)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_analysis.F:1783:40: + + 1439 | + 1,osc_str)) then + | 2 +...... + 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_fock_fit.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' @@ -21278,10 +21207,6 @@ Compiling tddft_grad_tp.F... Compiling tddft_grad_compute_t.F... Compiling tddft_grad_r.F... -Compiling tddft_grad_compute_r.F... -Compiling tddft_grad_trans_mo2ao.F... -Compiling tddft_grad_trans_ao2mo.F... -Compiling tddft_grad_mat_to_vec.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -21290,6 +21215,12 @@ 45 | & 1,solve_thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tddft_grad_compute_r.F... +Compiling tddft_grad_trans_mo2ao.F... +Compiling tddft_grad_trans_ao2mo.F... +Compiling tddft_grad_mat_to_vec.F... +Compiling tddft_grad_solve.F... +Compiling tddft_grad_epsilon.F... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -21314,12 +21245,16 @@ 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_grad_solve.F... -Compiling tddft_grad_epsilon.F... -Compiling tddft_grad_solve_product.F... Compiling tddft_grad_solve_precond.F... +Compiling tddft_grad_solve_product.F... Compiling tddft_grad_compute_p.F... +Compiling tddft_grad_g.F... Compiling tddft_grad_compute_w.F... +Compiling tddft_grad_compute_dao.F... +Compiling tddft_grad_get_dens.F... +Compiling tddft_grad_compute_g.F... +Compiling tddft_grad_grad_1e.F... +Compiling tddft_grad_grad_2e.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -21328,6 +21263,8 @@ 179 | if (.not.rtdb_get(rtdb,'dft:lxfac',mt_log,numfunc,lxfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling tddft_grad_make_2pdm.F... +Compiling tddft_grad_print_result.F... tddft_grad_init.F:201:53: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -21344,15 +21281,11 @@ 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) -tddft_grad_compute_r.F:644:60: - - 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) - | 2 -...... - 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_g.F... +Compiling tddft_grad_print_array.F... +Compiling tddft_grad_compute_energy.F... +Compiling tddft_grad_anti_symmetrize.F... +Compiling tddft_grad_gxc.F... +Compiling tddft_grad_irreg_acc.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -21361,27 +21294,15 @@ 125 | call ga_zero(g_Ax_3d_mo) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_grad_compute_dao.F... -Compiling tddft_grad_get_dens.F... -Compiling tddft_grad_compute_g.F... -Compiling tddft_grad_grad_1e.F... -Compiling tddft_grad_grad_2e.F... -Compiling tddft_grad_make_2pdm.F... -Compiling tddft_grad_print_result.F... -Compiling tddft_grad_print_array.F... -Compiling tddft_grad_compute_energy.F... -Compiling tddft_grad_anti_symmetrize.F... -tddft_grad_compute_w.F:565:60: +Compiling tddft_grad_fxc_l.F... +tddft_grad_compute_r.F:644:60: - 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) + 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) | 2 ...... - 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) + 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_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... @@ -21390,6 +21311,24 @@ 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_compute_w.F:565:60: + + 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) + | 2 +...... + 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)). +tddft_grad_solve_load_x.F:121:28: + + 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) + | 2 +...... + 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -21414,16 +21353,6 @@ 932 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_dvxc.F... -Compiling tddft_grad_mpole.F... -tddft_grad_solve_load_x.F:121:28: - - 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) - | 2 -...... - 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft_grad' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.a tddft_gradient.o tddft_grad_init.o tddft_grad_input.o tddft_grad_finalize.o tddft_grad_print_info.o tddft_grad_ints.o tddft_grad_print_header.o tddft_grad_e.o tddft_grad_root_e.o tddft_grad_mo.o tddft_grad_xy.o tddft_grad_load_mo.o tddft_grad_load_xy.o tddft_grad_tp.o tddft_grad_compute_t.o tddft_grad_r.o tddft_grad_compute_r.o tddft_grad_trans_mo2ao.o tddft_grad_trans_ao2mo.o tddft_grad_mat_to_vec.o tddft_grad_solve.o tddft_grad_epsilon.o tddft_grad_solve_product.o tddft_grad_solve_precond.o tddft_grad_compute_p.o tddft_grad_compute_w.o tddft_grad_g.o tddft_grad_compute_dao.o tddft_grad_get_dens.o tddft_grad_compute_g.o tddft_grad_grad_1e.o tddft_grad_grad_2e.o tddft_grad_make_2pdm.o tddft_grad_print_result.o tddft_grad_print_array.o tddft_grad_compute_energy.o tddft_grad_anti_symmetrize.o tddft_grad_gxc.o tddft_grad_irreg_acc.o tddft_grad_fxc_l.o tddft_grad_fix_exc.o tddft_grad_irreg_acc.o tddft_grad_store_gradient.o tddft_grad_util_print.o tddft_grad_solve_load_x.o tddft_grad_solve_save_x.o tddft_grad_dxcdmat.o tddft_grad_dfxc.o tddft_grad_quadv0b.o tddft_grad_dvxc.o tddft_grad_mpole.o @@ -21454,13 +21383,16 @@ Compiling zora_getv_EPR.F... Compiling calc_zora_EPR.F... Compiling dft_zora_Hyperfine.F... -dft_zora_utils_so.F:284:29: - - 283 | call ga_dgop(20166102, evals, noc, '+') - | 2 - 284 | call ga_dgop(20166103, ener_scal, 1, '+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling zora_getv_HFine.F... +Compiling calc_zora_HFine.F... +Compiling zora_getv_sf.F... +Compiling zora_getv_so.F... +Compiling calc_EFG.F... +Compiling calc_zora_sf.F... +Compiling calc_zora_so.F... +Compiling calc_zora_facs.F... +Compiling get_ints_zora.F... +Compiling zora_recalc.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -21485,7 +21417,33 @@ 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_HFine.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) +zora_getv_so.F:282:72: + + 282 | g_dens(1)=g_dens0(1) + | ^ +Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_so.F:62:37: + + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^ +note: 'g_dens0[0]' was declared here +zora_getv_so.F:283:72: + + 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + | ^ +Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_so.F:62:37: + + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^ +note: 'g_dens0[1]' was declared here dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -21496,11 +21454,26 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^ note: 'scf_dbl' was declared here -Compiling calc_zora_HFine.F... -Compiling zora_getv_sf.F... -Compiling zora_getv_so.F... -Compiling calc_EFG.F... -Compiling calc_zora_sf.F... +zora_getv_sf.F:293:72: + + 293 | g_dens(1)=g_dens0(1) + | ^ +Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_sf.F:62:37: + + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^ +note: 'g_dens0[0]' was declared here +zora_getv_sf.F:294:72: + + 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + | ^ +Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_sf.F:62:37: + + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^ +note: 'g_dens0[1]' was declared here dft_zora_EPR.F:47:32: 47 | & mt_log,1,do_prntNMRCS)) ! FA @@ -21565,50 +21538,6 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). -zora_getv_so.F:282:72: - - 282 | g_dens(1)=g_dens0(1) - | ^ -Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^ -note: 'g_dens0[0]' was declared here -zora_getv_so.F:283:72: - - 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) - | ^ -Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^ -note: 'g_dens0[1]' was declared here -zora_getv_sf.F:293:72: - - 293 | g_dens(1)=g_dens0(1) - | ^ -Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^ -note: 'g_dens0[0]' was declared here -zora_getv_sf.F:294:72: - - 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) - | ^ -Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^ -note: 'g_dens0[1]' was declared here -Compiling calc_zora_so.F... -Compiling calc_zora_facs.F... -Compiling get_ints_zora.F... -Compiling zora_recalc.F... dft_zora_EPR.F:376:72: 376 | factor=(-0.25d0)*coeffpol*ppt @@ -21635,26 +21564,6 @@ 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)). -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: - - 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 dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -21681,6 +21590,26 @@ 782 | integer l_zetanuc,k_zetanuc | ^ note: 'k_zetanuc' declared here +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: + + 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 dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -21743,8 +21672,8 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling convert_d2z.F... Compiling convert_z2d.F... -Compiling pack_buffer2ga.F... Compiling pack_ga2buffer.F... +Compiling pack_buffer2ga.F... Compiling matutils.F... Compiling dmat_io.F... Compiling zmat_diag.F... @@ -21755,29 +21684,11 @@ Compiling zmat_compare.F... Compiling elem_compare.F... Compiling calc_array_partitioning.F... -zmat_spectral_range.F:55:72: - - 55 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_checksum.F:44:72: - - 44 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) zmat_max_abs_elem.F:47:72: 47 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -pack_buffer2ga.F:138:39: - - 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) - | 2 -...... - 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pack_ga2buffer.F:133:39: 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -21786,6 +21697,16 @@ 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +zmat_checksum.F:44:72: + + 44 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_spectral_range.F:55:72: + + 55 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) dmat_io.F:52:72: 52 | $ call errquit (pname//"n1 must equal n2") @@ -21796,6 +21717,14 @@ 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") @@ -21894,8 +21823,8 @@ Compiling rt_tddft_snapshot.F... Compiling rt_tddft_geom_mask.F... Compiling rt_tddft_estimate_rem.F... -Compiling rt_tddft_vec_quad.F... Compiling rt_tddft_excite.F... +Compiling rt_tddft_vec_quad.F... Compiling rt_tddft_checkpoint.F... Compiling rt_tddft_zora_scale.F... Compiling rt_tddft_project.F... @@ -21903,19 +21832,12 @@ Compiling rt_tddft_restart.F... Compiling rt_tddft_mocap.F... Compiling rt_tddft_calc_dip_contribs.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_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling rt_tddft_spatialcap.F... rt_tddft_geom_mask.F:61:72: 61 | $ call errquit (pname//"g_maskd must be dbl or dcpl",0,0) @@ -21961,6 +21883,8 @@ 122 | call errquit (pname//"bad data type for g_full",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling rt_tddft_spatial_potential.F... +Compiling rt_tddft_complex_evals.F... rt_tddft_restart.F:240:29: 237 | call ga_brdcst(100001, it_in, msglen, 0) @@ -21977,37 +21901,22 @@ 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_spatial_potential.F... -Compiling rt_tddft_complex_evals.F... -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: +rt_tddft_calc_dip_contribs.F:207:25: - 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: + 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_complex_evals.F:246:29: - 94 | call rt_tddft_vec_zero (params%geom(igeom)%vec(1)) !alpha - | 1 + 242 | call ga_brdcst(100001, diff, msglen, 0) + | 2 ...... - 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)). + 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_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -22038,44 +21947,6 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_calc.F:363:31: - - 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) - | 2 -...... - 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). -rt_tddft_movecs_import.F:330:72: - - 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:363:72: - - 363 | $ mo_nsets, mo_ns_mo) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:386:72: - - 386 | $ dbl_mb(iocc), dbl_mb(ievals)) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:576:72: - - 576 | call rt_tddft_movecs_fname (params, rt_movecs_fname) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:642:72: - - 642 | $ dbl_mb(iocc), dbl_mb(ievals)) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:661:72: - - 661 | $ dbl_mb(iocc), dbl_mb(ievals)) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_project.F:221:72: 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) @@ -22096,14 +21967,66 @@ 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: +rt_tddft_excite.F:376:47: - 242 | call ga_brdcst(100001, diff, msglen, 0) - | 2 + 376 | val = val * rt_tddft_hann_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:378:51: + + 378 | val = val * rt_tddft_gaussian_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:380:51: + + 380 | val = val * rt_tddft_sin2ramp_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:80:72: + + 80 | call rt_tddft_update_fields (params, tt) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_excite.F:94:33: + + 94 | call rt_tddft_vec_zero (params%geom(igeom)%vec(1)) !alpha + | 1 ...... - 246 | call ga_brdcst(100002, imax, msglen, 0) - | 1 + 412 | call rt_tddft_vec_zero (fvec) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). +rt_tddft_calc.F:363:31: + + 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) + | 2 +...... + 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +rt_tddft_spatial_potential.F:111:22: + + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 111 | $ mt_int, 3, nq)) call errquit (pname// + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +rt_tddft_spatial_potential.F:115:22: + + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 115 | $ mt_dbl, 3, qmin_au)) call errquit (pname// + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rt_tddft_spatial_potential.F:119:22: + + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -22169,30 +22092,36 @@ 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_spatial_potential.F:111:22: +rt_tddft_movecs_import.F:330:72: - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 111 | $ mt_int, 3, nq)) call errquit (pname// - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -rt_tddft_spatial_potential.F:115:22: + 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_movecs_import.F:363:72: - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 115 | $ mt_dbl, 3, qmin_au)) call errquit (pname// - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_spatial_potential.F:119:22: + 363 | $ mo_nsets, mo_ns_mo) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_movecs_import.F:386:72: - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 386 | $ dbl_mb(iocc), dbl_mb(ievals)) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_movecs_import.F:576:72: + + 576 | call rt_tddft_movecs_fname (params, rt_movecs_fname) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_movecs_import.F:642:72: + + 642 | $ dbl_mb(iocc), dbl_mb(ievals)) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_movecs_import.F:661:72: + + 661 | $ dbl_mb(iocc), dbl_mb(ievals)) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/rt_tddft/rtutils' 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_debug.o rt_tddft_header.o rt_tddft_output.o rt_tddft_calc.o rt_tddft_movecs_gs.o rt_tddft_movecs_import.o rt_tddft_moocc.o rt_tddft_atpoint.o rt_tddft_snapshot.o rt_tddft_geom_mask.o rt_tddft_estimate_rem.o rt_tddft_vec_quad.o rt_tddft_excite.o rt_tddft_checkpoint.o rt_tddft_zora_scale.o rt_tddft_project.o rt_tddft_zdens_tot_movecs.o rt_tddft_restart.o rt_tddft_mocap.o rt_tddft_calc_dip_contribs.o rt_tddft_spatialcap.o rt_tddft_spatial_potential.o rt_tddft_complex_evals.o @@ -22219,14 +22148,6 @@ 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -rt_tddft_input_mocap.F:120:61: - - 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) - | 2 -...... - 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_put_defaults.F:110:20: 63 | $ mt_log,1,.true.)) @@ -22235,6 +22156,14 @@ 110 | $ mt_dbl,1,tol_zero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +rt_tddft_input_mocap.F:120:61: + + 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) + | 2 +...... + 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -22333,6 +22262,11 @@ 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) rt_tddft_init_coulcdfit.F:217:72: 217 | params%iwhat_max = iwhat_max @@ -22363,11 +22297,6 @@ 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) 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 @@ -22486,8 +22415,8 @@ Compiling zfock_os_dftxc.F... Compiling rt_tddft_os_init.F... Compiling rt_tddft_os_confirm.F... -Compiling rt_tddft_os_tdfock.F... Compiling rt_tddft_os_prop.F... +Compiling rt_tddft_os_tdfock.F... Compiling rt_tddft_os_checkpoint.F... Compiling rt_tddft_os_print.F... Compiling rt_tddft_os_restart.F... @@ -22553,8 +22482,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/libxc' Making all in x2c make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/x2c' -Compiling calc_x2c_w_scalar.F... Compiling x2c_getw_scalar.F... +Compiling calc_x2c_w_scalar.F... Compiling x2c_getw_efg_scalar.F... Compiling x2c_getw_moment_scalar.F... Compiling calc_x2c_1e_scalar_ga.F... @@ -22563,15 +22492,10 @@ Compiling calc_x2c_wefg_scalar.F... Compiling calc_x2c_wmoment_scalar.F... Compiling calc_x2c_hfc_scalar.F... -Compiling write_x2c_pc_dip.F... Compiling read_x2c_pc_dip.F... +Compiling write_x2c_pc_dip.F... Compiling x2c_utils.F... Compiling x2c_scf.F... -calc_x2c_hfc_scalar.F:227:72: - - 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_13' at (1) calc_x2c_efg_scalar.F:480:23: 176 | call ga_zero(g_efgint) @@ -22617,6 +22541,11 @@ 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) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/x2c' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.a calc_x2c_w_scalar.o x2c_getw_scalar.o x2c_getw_efg_scalar.o x2c_getw_moment_scalar.o calc_x2c_1e_scalar_ga.o calc_x2c_efg_scalar.o calc_x2c_moment_scalar.o calc_x2c_wefg_scalar.o calc_x2c_wmoment_scalar.o calc_x2c_hfc_scalar.o write_x2c_pc_dip.o read_x2c_pc_dip.o x2c_utils.o x2c_scf.o @@ -22644,25 +22573,19 @@ Compiling close_3ci.F... Compiling open_3ci.F... Compiling put_3cints.F... -Compiling rimp2.F... Compiling get_3cints.F... +Compiling rimp2.F... Compiling dgecop.F... Compiling lnblnk.f... Compiling max_v_diag.F... Compiling rimp2_parm.F... -rimp2_v_e2.F:164:56: - - 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 2 -...... - 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_timers.F... Compiling pr_corr_map.F... Compiling prog_report.F... Compiling xf3ci_mem12.F... Compiling iamax.f... +Compiling rimp2_e_mem.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rimp2' rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) @@ -22671,7 +22594,14 @@ 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling rimp2_e_mem.F... +rimp2_v_e2.F:164:56: + + 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + | 2 +...... + 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). rimp2.F:130:54: 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -22680,7 +22610,6 @@ 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)). -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) @@ -22723,8 +22652,24 @@ Compiling stpr_mgeom.f... Compiling stpr_mkstep.F... Compiling stpr_mktri.f... -Compiling stpr_output.F... Compiling stpr_place.F... +Compiling stpr_output.F... +Compiling stpr_pmat.f... +Compiling stpr_prntpd.f... +Compiling stpr_projec.f... +Compiling stpr_putbck.f... +Compiling stpr_readsq.F... +Compiling stpr_save.F... +Compiling stpr_setmass.f... +Compiling stpr_stepcor.F... +Compiling stpr_stepper.f... +Compiling stpr_sumstc.F... +Compiling stpr_uprcase.f... +Compiling stpr_tprntd.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)) @@ -22741,22 +22686,6 @@ 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_pmat.f... -Compiling stpr_prntpd.f... -Compiling stpr_projec.f... -Compiling stpr_putbck.f... -Compiling stpr_readsq.F... -Compiling stpr_save.F... -Compiling stpr_setmass.f... -Compiling stpr_stepcor.F... -Compiling stpr_stepper.f... -Compiling stpr_sumstc.F... -Compiling stpr_tprntd.f... -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... @@ -22796,8 +22725,8 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/stepper' Making libraries in driver make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/driver' -Compiling oniom.F... Compiling opt_drv.F... +Compiling oniom.F... Compiling lbfgs.F... Compiling lbfgs-b.F... Compiling lbfgs-b_driver.F... @@ -22805,6 +22734,27 @@ Compiling lbfgs_utils.F... Compiling socket_driver.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/driver' +lbfgs_driver.F:86:57: + + 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) + | 2 +...... + 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +lbfgs-b_driver.F:126:58: + + 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) + | 2 +...... + 126 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +lbfgs-b_driver.F:578:72: + + 578 | + call errquit( pname//'Failed to deallocate memory') + | 1 +Warning: Missing actual argument for argument '_formal_12' at (1) socket_driver.F:150:42: 121 | call util_talker_read(sock,msg,12) @@ -22821,27 +22771,6 @@ 190 | call util_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -lbfgs-b_driver.F:126:58: - - 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) - | 2 -...... - 126 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -lbfgs_driver.F:86:57: - - 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) - | 2 -...... - 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -lbfgs-b_driver.F:578:72: - - 578 | + call errquit( pname//'Failed to deallocate memory') - | 1 -Warning: Missing actual argument for argument '_formal_12' at (1) lbfgs-b.F:4127:50: 4125 | do 30 j = 2, n @@ -22935,7 +22864,6 @@ 598 | if (.not. rtdb_put(rtdb,'oniom:energy',mt_dbl,1,energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling driver_input.F... opt_drv.F:3480:23: 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) @@ -22975,6 +22903,7 @@ 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling driver_input.F... driver_input.F:60:60: 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) @@ -23021,16 +22950,6 @@ 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)) @@ -23078,6 +22997,16 @@ 3287 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling mepgs_input.F... +mepgs_input.F:57:58: + + 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) + | 2 +...... + 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/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 @@ -23089,7 +23018,6 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/tropt' Compiling tropt_drv.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/tropt' -Compiling tropt_input.F... tropt_drv.F:2288:11: 1868 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) @@ -23113,6 +23041,7 @@ 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling tropt_input.F... tropt_input.F:48:59: 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) @@ -23136,6 +23065,14 @@ Compiling neb_drv.F... Compiling neb_utils.F... Compiling bead_list.F... +neb_input.F:82:55: + + 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) + | 2 +...... + 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). neb_drv.F:96:50: 81 | if (.not. rtdb_get(rtdb,'neb:gmax',mt_dbl,1,nebgmax)) @@ -23152,14 +23089,6 @@ 986 | if (.not.rtdb_put(rtdb,'bead_list:new',mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -neb_input.F:82:55: - - 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) - | 2 -...... - 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). neb_utils.F:863:54: 809 | if (.not. rtdb_get(rtdb,'neb:pathguess',mt_int,1,pathguess)) @@ -23264,6 +23193,14 @@ 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +cphf_poliz.F:133:52: + + 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) + | 2 +...... + 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cphf_solve4.F:153:11: 151 | $ precond_tol)) precond_tol=1d-4 @@ -23296,14 +23233,6 @@ 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_poliz.F:133:52: - - 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) - | 2 -...... - 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cphf_solve3.F:227:11: 129 | if (.not. rtdb_get(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call @@ -23347,10 +23276,42 @@ Compiling ccsd_t2pm.F... Compiling ccsd_pampt2.F... Compiling ccsd_pampt3.F... -Compiling ccsd_idx1.F... Compiling ccsd_idx2.F... +Compiling ccsd_idx1.F... Compiling ccsd_idx34.F... Compiling ccsd_tengy.F... +Compiling ccsd_trpdrv.F... +Compiling ccsd_trpdrv_nb.F... +Compiling ccsd_trpdrv_omp.F... +Compiling ccsd_trpdrv_omp_mixprec.F... +Compiling moints_trp.F... +Compiling ccsd.F... +Compiling ccsd_aux.F... +Compiling ccsd_get_param.F... +Compiling ccsd_iterdrv2.F... +Compiling ccsd_mktask.F... +Compiling ccsd_mkt2.F... +Compiling ccsd_pdiis.F... +Compiling ccsd_trpmo.F... +Compiling ccsd_rdtrpo.F... +Compiling qstat.F... +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_get_param.F:21:22: + + 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. + | 2 + 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', + 21 | $ MT_INT, 1, maxit)) maxit = 20 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_z2pm.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -23367,22 +23328,84 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_trpdrv.F... -Compiling ccsd_trpdrv_nb.F... -Compiling ccsd_trpdrv_omp.F... -Compiling ccsd_trpdrv_omp_mixprec.F... -Compiling moints_trp.F... -Compiling ccsd.F... -aoccsd2.F:319:11: +Compiling ccsd_tzinta.F... +Compiling ccsd_tzintb.F... +Compiling ccsd_mem.F... +ccsd_input.F:71:57: - 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) | 2 ...... - 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_aux.F... -Compiling ccsd_get_param.F... + 71 | if (.not. rtdb_put(rtdb, 'ccsd:thresh', mt_dbl, 1, convi)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ccsd_input.F:106:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 106 | $ 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) +ccsd_input.F:114:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 114 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ccsd_input.F:122:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 122 | $ 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) +ccsd_input.F:130:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 130 | $ 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) +ccsd_input.F:138:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 138 | $ 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) +ccsd_input.F:146:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 146 | $ 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) +ccsd_input.F:154:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 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_pstat.F... +Compiling convert_single_double.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_aosig.F... ccsd_t2pm.F:436:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) @@ -23407,22 +23430,30 @@ 596 | if (eaf_write(sxy_hl,faddr,eri1,blocksize).ne.0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_iterdrv2.F... -ccsd_get_param.F:21:22: +aoccsd2.F:319:11: - 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. - | 2 - 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', - 21 | $ MT_INT, 1, maxit)) maxit = 20 - | 1 + 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) + | 2 +...... + 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_mktask.F... -Compiling ccsd_mkt2.F... -Compiling ccsd_pdiis.F... -Compiling ccsd_trpmo.F... -Compiling ccsd_rdtrpo.F... -Compiling qstat.F... -Compiling cputime.F... +ccsd_iterdrv2.F:173:60: + + 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) + | 2 +...... + 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +ccsd_iterdrv2.F:243:60: + + 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) + | 2 +...... + 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -23463,14 +23494,6 @@ 232 | & MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -ccsd_iterdrv2.F:173:60: - - 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) - | 2 -...... - 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). moints_trp.F:272:72: 272 | $ call errquit('moints_trp: push ssbb',n_ssbb,MA_ERR) @@ -23566,100 +23589,6 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -ccsd_iterdrv2.F:243:60: - - 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 2 -...... - 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling rddcom.F... -Compiling ccsd_input.F... -Compiling ccsd_graddrv.F... -Compiling ccsd_zvecs.F... -Compiling ccsd_pzamp.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)). -ccsd_input.F:71:57: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 71 | if (.not. rtdb_put(rtdb, 'ccsd:thresh', mt_dbl, 1, convi)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ccsd_input.F:106:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 106 | $ 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) -ccsd_input.F:114:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 114 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ccsd_input.F:122:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 122 | $ 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) -ccsd_input.F:130:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 130 | $ 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) -ccsd_input.F:138:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 138 | $ 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) -ccsd_input.F:146:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 146 | $ 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) -ccsd_input.F:154:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 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_zsig1.F... -Compiling ccsd_zsig2.F... -Compiling ccsd_z2pm.F... -Compiling ccsd_tzinta.F... -Compiling ccsd_tzintb.F... -Compiling ccsd_mem.F... -Compiling ccsd_pstat.F... -Compiling convert_single_double.F... -Compiling ccsd_aosig.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ccsd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ccsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libccsd.lock @@ -23683,22 +23612,14 @@ Compiling vib_eckart.F... Compiling vib_gtors.F... Compiling vib_hmass.F... -Compiling vib_libe.F... Compiling vib_nmass.F... Compiling vib_prdata.F... +Compiling vib_libe.F... Compiling vib_prntpd.F... Compiling vib_rdinp.F... -Compiling vib_setup.F... Compiling vib_tors.F... +Compiling vib_setup.F... Compiling vib_transp.F... -vib_rdinp.F:95:44: - - 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then - | 2 -...... - 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling vib_vib.F... Compiling vib_wmatrix.F... Compiling vib_wrtfreq.F... @@ -23710,6 +23631,14 @@ Compiling vib_input.F... Compiling vib_zone_input.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/vib' +vib_rdinp.F:95:44: + + 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then + | 2 +...... + 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)). vib_thermo.F:105:72: 105 | S_elec = R_gas*log(dble(multiplicity)) @@ -23746,14 +23675,6 @@ 138 | > dbl_mb(kvs(1)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -vib_wrtfreq.F:199:50: - - 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) - | 2 -...... - 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). vib_istep.F:252:33: 248 | & mt_dbl,1,step_size)) then @@ -23783,6 +23704,14 @@ 156 | > hess,dbl_mb(hessadjust(1))) | 1 Warning: Type mismatch in argument 'w1' at (1); passed COMPLEX(8) to REAL(8) +vib_wrtfreq.F:199:50: + + 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) + | 2 +...... + 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling vib_callg.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/vib' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/vib' @@ -23798,8 +23727,8 @@ Compiling mcscf.F... Compiling mcscf_b.F... Compiling mcscf_aux.F... -Compiling mcscf_ci.F... Compiling mcscf_etr.F... +Compiling mcscf_ci.F... Compiling mcscf_fcore.F... Compiling mcscf_fock.F... Compiling mcscf_hdiag.F... @@ -23809,8 +23738,8 @@ Compiling mcscf_ohvao.F... Compiling mcscf_ohvmo.F... Compiling mcscf_orb.F... -Compiling mcscf_debug.F... Compiling mcscf_prcnd.F... +Compiling mcscf_debug.F... Compiling mcscf_input.F... Making all in detci make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mcscf/detci' @@ -23838,14 +23767,6 @@ 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mcscf_ci.F:158:59: - - 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) - | 2 -...... - 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mcscf.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) @@ -23862,6 +23783,14 @@ 902 | if (.not.rtdb_put(rtdb,'scf:pstat',MT_LOG,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +mcscf_ci.F:158:59: + + 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) + | 2 +...... + 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mcscf_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then @@ -23963,8 +23892,8 @@ 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_spin.F... Compiling detci_sigma.F... +Compiling detci_spin.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mcscf/detci' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mcscf/detci' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libmcscf.lock @@ -24005,92 +23934,59 @@ Compiling pre_crop.F... Compiling pre_dih.F... Compiling pre_dihimp.F... -Compiling pre_dimens.F... Compiling pre_dihsel.F... Compiling pre_disres.F... -pre_admin.F:178:72: - - 178 | return - | ^ -Warning: '__result_pre_admin' may be used uninitialized [-Wmaybe-uninitialized] -pre_admin.F:1:32: - - 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) - | ^ -note: '__result_pre_admin' was declared here Compiling pre_dummy.F... +Compiling pre_dimens.F... Compiling pre_equiv.F... -pre_charge.F:190:51: - - 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) - | 2 -...... - 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_excl.F... Compiling pre_ffield.F... Compiling pre_fix.F... -Compiling pre_frgsiz.F... Compiling pre_frgrd.F... +Compiling pre_frgsiz.F... Compiling pre_gensgm.F... Compiling pre_his.F... Compiling pre_hnames.F... Compiling pre_hybrid.F... Compiling pre_imp.F... -Compiling pre_input.F... Compiling pre_links.F... -Compiling pre_master.F... +Compiling pre_input.F... Compiling pre_merge.F... +Compiling pre_master.F... Compiling pre_misfit.F... Compiling pre_mkfrg.F... Compiling pre_mklist.F... +Compiling pre_mknoe.F... +Compiling pre_mkrst.F... +Compiling pre_mkseq.F... +pre_admin.F:178:72: + + 178 | return + | ^ +Warning: '__result_pre_admin' may be used uninitialized [-Wmaybe-uninitialized] +pre_admin.F:1:32: + + 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) + | ^ +note: '__result_pre_admin' was declared here +Compiling pre_mksgm.F... pre_links.F:251:9: 251 | if(pre_protein(cseq(1,i))) goto 14 | 1 Warning: Missing actual argument for argument '_formal_15' at (1) -pre_collaps.F:45:26: - - 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) - | ^ -Warning: 'tran[0]' is used uninitialized [-Wuninitialized] -pre_collaps.F:45:26: Warning: 'tran[1]' is used uninitialized [-Wuninitialized] -pre_collaps.F:278:72: - - 278 | xs(k,i)=xs(k,i)+root*tran(k) - | ^ -Warning: 'tran[2]' may be used uninitialized [-Wmaybe-uninitialized] -pre_collaps.F:45:26: - - 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) - | ^ -note: 'tran[2]' was declared here -Compiling pre_mknoe.F... -pre_merge.F:88:37: - - 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 - | ^ -Warning: 'altloc[1]{lb: 1 sz: 1}' may be used uninitialized [-Wmaybe-uninitialized] -pre_merge.F:14:24: - - 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_mkrst.F... -Compiling pre_mkseq.F... -Compiling pre_mksgm.F... +Compiling pre_modify.F... +Compiling pre_multip.F... Compiling pre_mktop.F... +pre_charge.F:190:51: + + 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) + | 2 +...... + 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_namiup.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -24141,9 +24037,6 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling pre_modify.F... -Compiling pre_multip.F... -Compiling pre_namiup.F... Compiling pre_natyps.F... Compiling pre_nonbon.F... Compiling pre_nucleic.F... @@ -24154,18 +24047,28 @@ Compiling pre_paths2.F... Compiling pre_pdbseq.F... Compiling pre_pdbsiz.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] Compiling pre_protein.F... -pre_ffield.F:264:9: +Compiling pre_rdgeom.F... +pre_merge.F:14:24: - 264 | if(icomb.ne.jcomb) then - | ^ -Warning: 'jcomb' may be used uninitialized [-Wmaybe-uninitialized] -pre_ffield.F:39:56: + 14 | character*1 altloc,chain + | ^ +note: 'altloc[1]{lb: 1 sz: 1}' was declared here +pre_merge.F:95:36: - 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb - | ^ -note: 'jcomb' was declared here -Compiling pre_rdgeom.F... + 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_rdpdb.F... Compiling pre_rstmod.F... Compiling pre_rdrst.F... @@ -24178,6 +24081,8 @@ Compiling pre_rotate.F... Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... +Compiling pre_rtdbsq.F... +Compiling pre_select.F... pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -24218,23 +24123,37 @@ 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_collaps.F:45:26: + + 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) + | ^ +Warning: 'tran[0]' is used uninitialized [-Wuninitialized] +pre_collaps.F:45:26: Warning: 'tran[1]' is used uninitialized [-Wuninitialized] +pre_collaps.F:278:72: + + 278 | xs(k,i)=xs(k,i)+root*tran(k) + | ^ +Warning: 'tran[2]' may be used uninitialized [-Wmaybe-uninitialized] +pre_collaps.F:45:26: + + 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) + | ^ +note: 'tran[2]' was declared here Compiling pre_sgmfil.F... +Compiling pre_sgmndx.F... +Compiling pre_sgmnum.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_sgmndx.F... -Compiling pre_sgmnum.F... Compiling pre_sgmsiz.F... Compiling pre_short.F... Compiling pre_slvnum.F... Compiling pre_slvrd.F... -Compiling pre_slvsiz.F... Compiling pre_solvat.F... +Compiling pre_slvsiz.F... Compiling pre_task.F... Compiling pre_term.F... Compiling pre_third.F... @@ -24253,6 +24172,16 @@ Compiling pre_wrttop.F... Compiling pre_wrtxyz.F... Compiling pre_impctr.F... +pre_ffield.F:264:9: + + 264 | if(icomb.ne.jcomb) then + | ^ +Warning: 'jcomb' may be used uninitialized [-Wmaybe-uninitialized] +pre_ffield.F:39:56: + + 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb + | ^ +note: 'jcomb' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/prepar' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/prepar' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libprepar.lock @@ -24285,55 +24214,55 @@ Compiling esp_rms.F... Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... -esp_rtdbin.F:67:53: +Compiling esp_jacobi.F... +esp_input.F:441:53: - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... - 67 | if(.not.rtdb_get(irtdb,'esp:radius',mt_dbl,107,radius)) then + 441 | if(.not.rtdb_put(irtdb,'esp:radius',mt_dbl,107,radius)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -esp_rtdbin.F:176:51: +esp_input.F:444:51: - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... - 176 | if(.not.rtdb_get(irtdb,'esp:nconst',mt_int,1,nconst)) nconst=0 + 444 | if(.not.rtdb_put(irtdb,'esp:nconst',mt_int,1,nconst)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -esp_rtdbin.F:182:54: +esp_input.F:451:54: - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... - 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) + 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -esp_input.F:441:53: +esp_rtdbin.F:67:53: - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... - 441 | if(.not.rtdb_put(irtdb,'esp:radius',mt_dbl,107,radius)) + 67 | if(.not.rtdb_get(irtdb,'esp:radius',mt_dbl,107,radius)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -esp_input.F:444:51: +esp_rtdbin.F:176:51: - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... - 444 | if(.not.rtdb_put(irtdb,'esp:nconst',mt_int,1,nconst)) + 176 | if(.not.rtdb_get(irtdb,'esp:nconst',mt_int,1,nconst)) nconst=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -esp_input.F:451:54: +esp_rtdbin.F:182:54: - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... - 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) + 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling esp_jacobi.F... esp_grid.F:70:31: 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -24356,15 +24285,6 @@ Compiling hess_blas.F... Compiling hess_input.F... Making all in analytic -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic' -hess_input.F:40:63: - - 32 | if (.not. rtdb_put(rtdb,'hess:pstat', MT_LOG, 1, .true.)) - | 2 -...... - 40 | if (.not. rtdb_put(rtdb, 'hessian:thresh', mt_dbl, 1, conv)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). hess_blas.F:161:31: 79 | $ g_vecs, 1, nbf, 1, nocc, @@ -24381,9 +24301,18 @@ 183 | $ g_dens, 1, nbf, 1, nocc, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hess_input.F:40:63: + + 32 | if (.not. rtdb_put(rtdb,'hess:pstat', MT_LOG, 1, .true.)) + | 2 +...... + 40 | if (.not. rtdb_put(rtdb, 'hessian:thresh', mt_dbl, 1, conv)) + | 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/hessian/analytic' Making all in dft -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic' Compiling hess_anal.F... Compiling hess_init.F... Compiling hess_energyinit.F... @@ -24392,17 +24321,20 @@ Compiling nucdd_calc.F... Compiling oned_calc.F... Compiling onedd_cont.F... -Compiling get_wdens.F... Compiling onedd_calc.F... -Compiling hess_dipder.F... +Compiling get_wdens.F... Compiling twodd_cont.F... +Compiling hess_dipder.F... Compiling twodd_coul_ex.F... Compiling shell_fock_build.F... -Compiling shell_fock_build_cam.F... Compiling hess_cphf.F... +Compiling shell_fock_build_cam.F... Compiling hess_pxfy.F... Compiling hess_sxsy.F... -Compiling sx_dra.F... +Compiling xc_d2expl.F... +Compiling hess_wrt.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' +Compiling hess_restart.F... hess_energyinit.F:63:60: 32 | $ call errquit('hess_energyinit: theory not specified',555, @@ -24427,15 +24359,15 @@ 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)). -Compiling xc_d2expl.F... -hess_check.F:53:57: - - 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) - | 2 -...... - 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling sx_dra.F... +Compiling hess_hssout.F... +Compiling hess_print.F... +Compiling hess_tidy.F... +Compiling uhf_fock_finish.F... +Compiling uhf_fock_setup.F... +Compiling print_dens_bit.F... +Compiling shell_fock_build_ext.F... +Compiling hess_utils.F... hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -24452,9 +24384,14 @@ 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) -Compiling hess_wrt.F... -Compiling hess_restart.F... -Compiling hess_hssout.F... +hess_check.F:53:57: + + 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) + | 2 +...... + 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). sx_dra.F:105:51: 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) @@ -24463,7 +24400,14 @@ 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hess_print.F... +hess_tidy.F:77:59: + + 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) + | 2 +...... + 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)). shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -24480,21 +24424,6 @@ 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_tidy.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' -Compiling uhf_fock_setup.F... -Compiling uhf_fock_finish.F... -Compiling print_dens_bit.F... -Compiling shell_fock_build_ext.F... -Compiling hess_utils.F... -hess_tidy.F:77:59: - - 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) - | 2 -...... - 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)). hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -24556,9 +24485,9 @@ Compiling rdhcon.f... Compiling rdhwmt.f... Compiling rdconf.f... -Compiling upkcon.F... Compiling prtcon.f... Compiling wrtcon.f... +Compiling upkcon.F... Compiling iodiff.F... Compiling bserch.F... Compiling readh.F... @@ -24574,6 +24503,47 @@ Compiling rd1.F... Compiling fcidim.F... Compiling axb.f... +Compiling axbt.f... +Compiling gettim.f... +Compiling cputm.c... +Compiling minit.F... +Compiling mxmb.f... +Compiling selci_check.f... +Compiling davids.F... +Compiling sigma.F... +Compiling conf.F... +Compiling ci.F... +Compiling initci.F... +tqlrat.f:145:72: + + 145 | h = g * p / r + | ^ +Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] +tqlrat.f:49:24: + + 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag + | ^ +note: 'b' was declared here +tqlrat.f:108:16: + + 108 | if (e2(m) .le. c) go to 120 + | ^ +Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] +tqlrat.f:49:26: + + 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag + | ^ +note: 'c' was declared here +Compiling rdhead.F... +Compiling load.F... +Compiling loada.F... +Compiling mkinta.F... +Compiling pconls.F... +Compiling makeh.F... +Compiling mkindb.f... +Compiling eij.F... +Compiling eijeji.F... +Compiling makehd.F... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -24632,61 +24602,25 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) -Compiling axbt.f... -Compiling gettim.f... -tqlrat.f:145:72: - - 145 | h = g * p / r - | ^ -Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] -tqlrat.f:49:24: - - 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag - | ^ -note: 'b' was declared here -tqlrat.f:108:16: - - 108 | if (e2(m) .le. c) go to 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -tqlrat.f:49:26: - - 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag - | ^ -note: 'c' was declared here -Compiling cputm.c... -Compiling minit.F... -Compiling mxmb.f... -Compiling selci_check.f... -Compiling davids.F... -Compiling sigma.F... -Compiling conf.F... -Compiling ci.F... -Compiling initci.F... -Compiling rdhead.F... -Compiling load.F... -Compiling loada.F... -Compiling mkinta.F... -Compiling pconls.F... -davids.F:185:26: - - 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) - | 2 -...... - 185 | call ga_brdcst(102, ndone, mitob(1), 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) -Compiling makeh.F... +Compiling loadg.F... +Compiling makef.F... +Compiling getij.F... +Compiling makehs.F... +Compiling eirerj.F... +Compiling loadab.F... +Compiling couple.c... +Compiling gtijkl.F... +Compiling eijkj.F... +Compiling makhdb.F... +Compiling eijil.F... +Compiling mknsneed.F... +Compiling eijkl.F... +Compiling putinb.F... +Compiling inicij.F... +Compiling ointer.F... +Compiling oeq.f... +Compiling selci_select.F... +Compiling selci.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -24730,38 +24664,34 @@ 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 mkindb.f... -Compiling eij.F... -Compiling eijeji.F... -Compiling makehd.F... -Compiling makef.F... -Compiling loadg.F... -Compiling getij.F... -Compiling makehs.F... -Compiling eirerj.F... -Compiling loadab.F... -Compiling couple.c... -Compiling gtijkl.F... -Compiling eijkj.F... -Compiling makhdb.F... -Compiling eijil.F... -Compiling mknsneed.F... -Compiling eijkl.F... -Compiling putinb.F... -Compiling inicij.F... -Compiling ointer.F... -Compiling oeq.f... -Compiling selci_select.F... -Compiling selci.F... +davids.F:185:26: + + 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) + | 2 +...... + 185 | call ga_brdcst(102, ndone, mitob(1), 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +davids.F:101:72: + + 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) + | 1 +Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) +davids.F:101:72: + + 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) + | 1 +Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) Compiling ptidy.F... Compiling anal.F... Compiling mkindx.F... Compiling slect.F... Compiling tester.F... Compiling mkdele.F... -Compiling mkvc.F... Compiling e0mp2.F... Compiling mpdele.F... +Compiling mkvc.F... +Compiling stool.F... selci_select.F:45:24: 43 | call ga_brdcst(81,nconmx,mitob(1),0) @@ -24778,40 +24708,10 @@ 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci.F:110:59: - - 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) - | 2 -...... - 110 | if (.not. rtdb_get(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling stool.F... -selci.F:186:64: - - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 -...... - 186 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci.F:224:64: - - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 -...... - 224 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci.F:228:29: - - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 -...... - 228 | $ mt_dbl, nroot, rootspt)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling restk.F... +Compiling restin.F... +Compiling orbanal.F... +Compiling selci_hpp.F... ptidy.F:46:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) @@ -24844,6 +24744,39 @@ 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +selci.F:110:59: + + 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) + | 2 +...... + 110 | if (.not. rtdb_get(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +selci.F:186:64: + + 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 2 +...... + 186 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +selci.F:224:64: + + 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 2 +...... + 224 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +selci.F:228:29: + + 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 2 +...... + 228 | $ mt_dbl, nroot, rootspt)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling mxma.f... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -24876,10 +24809,6 @@ 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 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' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libselci.lock @@ -24906,14 +24835,6 @@ Compiling ao_rdm_read.F... Compiling get_transden.F... Compiling get_diffden.F... -dplot_input.F:299:58: - - 295 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) - | 2 -...... - 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)). dplot.F:107:52: 87 | & lgaussian)) then @@ -24922,6 +24843,14 @@ 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +dplot_input.F:299:58: + + 295 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) + | 2 +...... + 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)). ao_rdm_read.F:123:72: 123 | return @@ -24932,14 +24861,6 @@ 1 | logical function ao_rdm_read(filename,basis, g_dens) | ^ note: '__result_ao_rdm_read' was declared here -dplot_dos.F:86:11: - - 84 | & 1,nstep)) nstep=1000 - | 2 - 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, - 86 | & 1,sigma)) sigma=0.025d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -24987,6 +24908,24 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dplot_dos.F:86:11: + + 84 | & 1,nstep)) nstep=1000 + | 2 + 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, + 86 | & 1,sigma)) sigma=0.025d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dplot.F:448:72: + + 448 | Call ycopy(3*nAtom,Dbl_mb(k_xyz),1,Dbl_mb(k_Grid+3*Atom_Off),1) + | ^ +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) @@ -25034,16 +24973,6 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dplot.F:448:72: - - 448 | Call ycopy(3*nAtom,Dbl_mb(k_xyz),1,Dbl_mb(k_Grid+3*Atom_Off),1) - | ^ -Warning: 'atom_off' may be used uninitialized [-Wmaybe-uninitialized] -dplot.F:44:61: - - 44 | Integer nGrid,k_Grid,l_Grid,nPoint,nAtom,iAtom,Atom_Off - | ^ -note: 'atom_off' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/dplot' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/dplot' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdplot.lock @@ -25058,8 +24987,8 @@ 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... @@ -25131,14 +25060,6 @@ 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mp2_wijab_uhf.F:102:55: - - 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 2 -...... - 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_lai_uhf.F:84:55: 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -25155,6 +25076,14 @@ 242 | call ga_igop(542, max_file, 1, 'max') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +mp2_wijab_uhf.F:102:55: + + 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + | 2 +...... + 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_back_transform.F:377:55: 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -25241,6 +25170,12 @@ 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... prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -25249,6 +25184,8 @@ 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 hnd_giaox.F... +Compiling hnd_hyperfine_zora.F... prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) @@ -25265,7 +25202,8 @@ 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 wshldfile.F... +Compiling hnd_gshift_zora.F... +Compiling hnd_giaox_zora.F... hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -25282,21 +25220,8 @@ 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) +Compiling int_giao_1ega.F... +Compiling giao_aotomo.F... hnd_spind.F:214:59: 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) @@ -25305,7 +25230,8 @@ 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_prp_get_dens.F... +Compiling hnd_diag.F... +Compiling hnd_spinspin.F... hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -25314,30 +25240,48 @@ 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 hnd_prp_vec_read.F... -Compiling hnd_prop_dens_make.F... -hnd_mtpole.F:485:60: +Compiling hnd_sdfc.F... +Compiling hnd_psoten.F... +Compiling hnd_dsoten.F... +Compiling prop_atom.F... +Compiling aoresponse_driver.F... +hnd_elfmap.F:140:35: - 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) - | 2 + 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) + | 2 ...... - 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_mtpole.F:938:72: + 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: - 938 | do i = 1, ndens - | ^ -Warning: 'ndens' is used uninitialized [-Wuninitialized] -hnd_mtpole.F:783:29: + 274 | call ecce_print1('EField components',MT_DBL,elf,3) + | 2 + 275 | call ecce_print1('EField',MT_DBL,elfld,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling aoresponse_driver_new.F... +Compiling int_mpole_1ega.F... +Compiling aoresponse.F... +Compiling aoresponse_beta.F... +Compiling aor_write_roadata.F... +Compiling aoresponse_beta2.F... +hnd_giaox.F:287:64: - 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) - | ^ -note: 'ndens' was declared here -Compiling hnd_property.F... -Compiling giaofock.F... -Compiling hnd_giaox.F... -Compiling hnd_hyperfine_zora.F... + 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 287 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +hnd_giaox.F:832:60: + + 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) + | 2 + 831 | call ecce_print1('shielding anisotropy',MT_DBL,aniso,1) + 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -25354,47 +25298,25 @@ 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_gshift_zora.F... -Compiling hnd_giaox_zora.F... -Compiling int_giao_1ega.F... -Compiling giao_aotomo.F... -Compiling hnd_diag.F... -hnd_giaox.F:287:64: +Compiling fiao_f1_movecs.F... +Compiling aor_r1_tensor.F... +hnd_spinspin.F:318:54: - 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 + 310 | call ecce_print1('index atom one',MT_INT,i,1) + | 2 ...... - 287 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -hnd_giaox.F:832:60: - - 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) - | 2 - 831 | call ecce_print1('shielding anisotropy',MT_DBL,aniso,1) - 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_spinspin.F... -Compiling hnd_sdfc.F... -Compiling hnd_psoten.F... -Compiling hnd_dsoten.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 prop_atom.F... + 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 aor_r1_tensor_giao.F... +Compiling aor_r1_beta.F... +Compiling aor_r1_beta_anl.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then | ^ Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] +Compiling giao_b1_movecs.F... int_giao_1ega.F:42:18: 42 | integer type @@ -25405,59 +25327,47 @@ 168 | max1e = max1e*nblocks | ^ Warning: 'nblocks' may be used uninitialized [-Wmaybe-uninitialized] -int_giao_1ega.F:45:21: - - 45 | integer nblocks - | ^ -note: 'nblocks' was declared here -hnd_spinspin.F:318:54: +hnd_mtpole.F:485:60: - 310 | call ecce_print1('index atom one',MT_INT,i,1) - | 2 + 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) + | 2 ...... - 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) - | 1 + 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_efgmap_z4.F:941:33: +aoresponse.F:636:58: - 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) - | 2 + 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 2 ...... - 941 | call ga_get(g_a,i,i,i,i,val,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_efgmap_z4.F:947:33: + 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)). +int_giao_1ega.F:45:21: - 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) - | 2 -...... - 947 | call ga_get(g_a,i,i,j,j,val,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_efgmap_z4.F:1067:44: + 45 | integer nblocks + | ^ +note: 'nblocks' was declared here +Compiling fiao_b1_movecs.F... +hnd_mtpole.F:938:72: - 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) - | 2 -...... - 1067 | & mt_int,nat_slc,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_efgmap_z4.F:316:15: + 938 | do i = 1, ndens + | ^ +Warning: 'ndens' is used uninitialized [-Wuninitialized] +hnd_mtpole.F:783:29: - 316 | & dbl_mb(k_efcc))) call - | 1 -...... - 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_efgmap_z4.F:478:49: + 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) + | ^ +note: 'ndens' was declared here +aoresponse_beta.F:568:58: - 476 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 477 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 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) + 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling get_vecB1.F... wgshiftfile.F:316:72: 316 | open (lfn, file=fname_gshift, status='unknown') @@ -25468,35 +25378,23 @@ 85 | integer lfn | ^ note: 'lfn' was declared here -whypfile.F:302:72: - - 302 | open (lfn, file=fname_hyp, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -whypfile.F:82:17: - - 82 | integer lfn - | ^ -note: 'lfn' was declared here -Compiling aoresponse_driver.F... -Compiling aoresponse_driver_new.F... -giaofock.F:930:72: +Compiling get_vecF1.F... +aoresponse_driver.F:215:21: - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:31: + 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 +...... + 215 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +aoresponse_driver.F:942:26: - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here -Compiling int_mpole_1ega.F... -Compiling aoresponse.F... -Compiling aoresponse_beta.F... -Compiling aor_write_roadata.F... -Compiling aoresponse_beta2.F... -Compiling fiao_f1_movecs.F... -Compiling aor_r1_tensor.F... + 704 | if (.not.ga_destroy(g_temp)) call + | 2 +...... + 942 | if (.not.ga_destroy(g_vectors)) call + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) aoresponse_driver_new.F:256:21: 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -25505,17 +25403,6 @@ 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_r1_tensor_giao.F... -Compiling aor_r1_beta.F... -Compiling aor_r1_beta_anl.F... -aoresponse.F:636:58: - - 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 2 -...... - 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). aoresponse_beta2.F:452:58: 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -25524,22 +25411,17 @@ 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_driver.F:215:21: - - 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 215 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -aoresponse_driver.F:942:26: +Compiling aor_get_fiaoints.F... +fiao_b1_movecs.F:217:26: - 704 | if (.not.ga_destroy(g_temp)) call - | 2 + 159 | & mt_int, 1,ndata)) call + | 2 ...... - 942 | if (.not.ga_destroy(g_vectors)) call + 217 | & mt_log, 1,.true.)) call | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-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... fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -25548,50 +25430,17 @@ 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_giaox_zora.F:352:60: - - 256 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 -...... - 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:681:32: - - 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then - | 2 -...... - 681 | & mt_log,1,skip_cphf_ev_shield)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:1072:61: - - 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) - | 2 - 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) - 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling giao_b1_movecs.F... -aoresponse_beta.F:568:58: +Compiling get_alfaorbeta_reim.F... +wshldfile.F:296:72: - 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling fiao_b1_movecs.F... -giao_b1_movecs.F:355:26: + 296 | open (lfn, file=fname_shield, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +wshldfile.F:73:17: - 217 | & mt_int, 1,ndata)) call - | 2 -...... - 355 | & mt_log, 1,.true.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling get_vecB1.F... -Compiling get_vecF1.F... + 73 | integer lfn + | ^ +note: 'lfn' was declared here giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -25602,93 +25451,37 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here -hnd_hyperfine_zora.F:307:32: - - 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis - | 2 -...... - 307 | & mt_log,1,skip_cphf_ev_hyp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_hyperfine_zora.F:324:55: - - 230 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 -...... - 324 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_hyperfine_zora.F:591:60: - - 589 | call ecce_print1('hyperfine isotropic',MT_DBL,isotr,1) - | 2 - 590 | call ecce_print1('hyperfine anisotropy',MT_DBL,aniso,1) - 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fiao_b1_movecs.F:217:26: +Compiling CalcPerturbedTDPmat1.F... +giao_b1_movecs.F:355:26: - 159 | & mt_int, 1,ndata)) call + 217 | & mt_int, 1,ndata)) call | 2 ...... - 217 | & mt_log, 1,.true.)) call + 355 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling aor_get_fiaoints.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_get_giaoints.F... -Compiling aoresponse_giao_rhs.F... -aor_r1_tensor.F:391:72: - - 391 | & g_temp) ! in : scratch GA array - | ^ -Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] -aor_r1_tensor.F:128:52: - - 128 | double precision ga_trace_diag,coeffre,coeffim - | ^ -note: 'coeffim' was declared here -Compiling get_alfaorbeta_reim.F... -Compiling CalcPerturbedTDPmat1.F... -giaofock.F:503:72: - - 503 | cam_beta1 =factor_cam*cam_beta - | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:388:44: +Compiling CalcPerturbedTDPmat1_opt.F... +Compiling localization_driver.F... +Compiling ibo_localization.F... +Compiling pm_localization.F... +aoresponse_giao_rhs.F:294:64: - 388 | & cam_alpha1,cam_beta1,factor_cam - | ^ -note: 'factor_cam' was declared here -giaofock.F:478:72: + 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)). +whypfile.F:302:72: - 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + 302 | open (lfn, file=fname_hyp, status='unknown') | ^ -Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:366:23: +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +whypfile.F:82:17: - 366 | integer npol,ntot - | ^ -note: 'ntot' was declared here + 82 | integer lfn + | ^ +note: 'lfn' was declared here aor_get_giaoints.F:269:61: 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -25697,21 +25490,8 @@ 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... -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 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) @@ -25728,138 +25508,145 @@ 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 task_raman.F... -Compiling raman_input.F... -Compiling raman.F... -Compiling waimfile.F... -Compiling hnd_eldmap_grid.F... -raman_input.F:93:58: +Compiling aor_r1_beta_anl_tools.F... +hnd_efgmap_z4.F:941:33: - 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) - | 2 + 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,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 prop_moldenfile.F... -get_alfaorbeta_reim.F:405:72: - - 405 | ahi(3) = ind1 - | ^ -Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:367:25: - - 367 | & caseAO,ind1,ind2 - | ^ -note: 'ind1' was declared here -get_alfaorbeta_reim.F:411:72: + 941 | call ga_get(g_a,i,i,i,i,val,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_efgmap_z4.F:947:33: - 411 | bhi(3) = ind2 - | ^ -Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:367:30: + 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) + | 2 +...... + 947 | call ga_get(g_a,i,i,j,j,val,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_giaox_zora.F:352:60: - 367 | & caseAO,ind1,ind2 - | ^ -note: 'ind2' was declared here -Compiling prop_grid.F... -hnd_gshift_zora.F:2750:57: + 256 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 +...... + 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_efgmap_z4.F:1067:44: - 2744 | & mt_log,1,skip_csAOev)) - | 2 + 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) + | 2 ...... - 2750 | status=rtdb_get(rtdb,'prop:shldfile' ,mt_int,1,shldfile) ! for NLMO analysis - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -hnd_gshift_zora.F:4308:19: + 1067 | & mt_int,nat_slc,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hnd_efgmap_z4.F:316:15: - 3123 | & vectors, ! in: MOs - | 2 + 316 | & dbl_mb(k_efcc))) call + | 1 ...... - 4308 | & g_dens))! in: dummy not used here - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_gshift_zora.F:4337:18: + 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hnd_giaox_zora.F:681:32: - 3157 | & vectors, ! in: MOs - | 2 + 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then + | 2 ...... - 4337 | & g_sdens))! in: dummy not used here - | 1 + 681 | & mt_log,1,skip_cphf_ev_shield)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_efgmap_z4.F:478:49: + + 476 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) + | 2 + 477 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) + 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_gshift_zora.F:2151:24: +hnd_giaox_zora.F:1072:61: - 2151 | call ga_print(vectors) - | 1 -...... - 5992 | call ga_print(g_munuEPRdia) - | 2 + 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) + | 2 + 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) + 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_gshift_zora.F:353:60: +Compiling task_raman.F... +Compiling raman_input.F... +giaofock.F:930:72: - 267 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 + 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 raman.F... +raman_input.F:93:58: + + 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) + | 2 ...... - 353 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 1 + 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)). -hnd_gshift_zora.F:1141:59: - - 1139 | call ecce_print1('g-shifts isotropic',MT_DBL,isotr,1) - | 2 - 1140 | call ecce_print1('g-shifts anisotropy',MT_DBL,aniso,1) - 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling prop_polfromsos.F... -hnd_hyperfine_zora.F:213:10: +aor_r1_tensor.F:391:72: - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:46: + 391 | & g_temp) ! in : scratch GA array + | ^ +Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] +Compiling waimfile.F... +Compiling hnd_eldmap_grid.F... +aor_r1_tensor.F:128:52: - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:213:10: + 128 | double precision ga_trace_diag,coeffre,coeffim + | ^ +note: 'coeffim' was declared here +Compiling prop_moldenfile.F... +Compiling prop_grid.F... +Compiling prop_polfromsos.F... +giaofock.F:151:72: - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:46: + 151 | cam_beta1 =factor_cam*cam_beta + | ^ +Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:42:33: - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:569:43: + 42 | double precision factor_cam,cam_alpha1,cam_beta1 + | ^ +note: 'factor_cam' was declared here +giaofock.F:127:72: - 569 | & skew*conv2MHz, - | ^ -Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:37:52: + 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: - 37 | double precision a(6),axs(3,3),eig(3),conv2MHz - | ^ -note: 'conv2mhz' was declared here -get_alfaorbeta_reim.F:241:72: + 23 | integer npol,ntot + | ^ +note: 'ntot' was declared here +get_alfaorbeta_reim.F:405:72: - 241 | ahi(3) = ind1 + 405 | ahi(3) = ind1 | ^ Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:206:25: +get_alfaorbeta_reim.F:367:25: - 206 | & caseAO,ind1,ind2 + 367 | & caseAO,ind1,ind2 | ^ note: 'ind1' was declared here -get_alfaorbeta_reim.F:247:72: +get_alfaorbeta_reim.F:411:72: - 247 | bhi(3) = ind2 + 411 | bhi(3) = ind2 | ^ Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:206:30: +get_alfaorbeta_reim.F:367:30: - 206 | & caseAO,ind1,ind2 + 367 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here hnd_eldmap_grid.F:111:35: @@ -25870,6 +25657,14 @@ 111 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +waimfile.F:618:61: + + 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) + | 2 +...... + 618 | $ , MT_DBL,1,etot)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). ibo_localization.F:633:9: 633 | if(noff+n1 > nbf) call errquit (pname// @@ -25900,22 +25695,70 @@ 66 | integer n1, n2, nsing, noff | ^ note: 'n2' declared here -waimfile.F:618:61: +get_alfaorbeta_reim.F:241:72: - 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) - | 2 + 241 | ahi(3) = ind1 + | ^ +Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:206:25: + + 206 | & caseAO,ind1,ind2 + | ^ +note: 'ind1' was declared here +get_alfaorbeta_reim.F:247:72: + + 247 | bhi(3) = ind2 + | ^ +Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:206:30: + + 206 | & caseAO,ind1,ind2 + | ^ +note: 'ind2' was declared here +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 +hnd_hyperfine_zora.F:307:32: + + 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis + | 2 ...... - 618 | $ , MT_DBL,1,etot)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -giao_b1_movecs_tools.F:78:60: + 307 | & mt_log,1,skip_cphf_ev_hyp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_hyperfine_zora.F:324:55: - 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) - | 1 + 230 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 ...... - 758 | $ calc_type_save)) - | 2 + 324 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_hyperfine_zora.F:591:60: + + 589 | call ecce_print1('hyperfine isotropic',MT_DBL,isotr,1) + | 2 + 590 | call ecce_print1('hyperfine anisotropy',MT_DBL,aniso,1) + 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) prop_grid.F:38:55: 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then @@ -25924,6 +25767,14 @@ 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)). +giao_b1_movecs_tools.F:78:60: + + 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) + | 1 +...... + 758 | $ calc_type_save)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -25956,6 +25807,84 @@ 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_hyperfine_zora.F:213:10: + + 213 | if (ac_occ(1) .ne. ac_occ(2)) then + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:46: + + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:213:10: + + 213 | if (ac_occ(1) .ne. ac_occ(2)) then + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:46: + + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:569:43: + + 569 | & skew*conv2MHz, + | ^ +Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:37:52: + + 37 | double precision a(6),axs(3,3),eig(3),conv2MHz + | ^ +note: 'conv2mhz' was declared here +hnd_gshift_zora.F:2750:57: + + 2744 | & mt_log,1,skip_csAOev)) + | 2 +...... + 2750 | status=rtdb_get(rtdb,'prop:shldfile' ,mt_int,1,shldfile) ! for NLMO analysis + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +hnd_gshift_zora.F:4308:19: + + 3123 | & vectors, ! in: MOs + | 2 +...... + 4308 | & g_dens))! in: dummy not used here + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_gshift_zora.F:4337:18: + + 3157 | & vectors, ! in: MOs + | 2 +...... + 4337 | & g_sdens))! in: dummy not used here + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_gshift_zora.F:2151:24: + + 2151 | call ga_print(vectors) + | 1 +...... + 5992 | call ga_print(g_munuEPRdia) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hnd_gshift_zora.F:353:60: + + 267 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 +...... + 353 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_gshift_zora.F:1141:59: + + 1139 | call ecce_print1('g-shifts isotropic',MT_DBL,isotr,1) + | 2 + 1140 | call ecce_print1('g-shifts anisotropy',MT_DBL,aniso,1) + 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_gshift_zora.F:5074:34: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -26093,6 +26022,14 @@ Compiling hnd_cosmo_lib.F... Compiling hnd_coschg.F... Compiling cosmo_thomson.F... +grad_hnd_cos.F:197:23: + + 188 | $ dbl_mb(k_rad)) + | 2 +...... + 197 | $ int_mb(k_efciat))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cosmo_def_radii.F:271:52: 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -26109,14 +26046,6 @@ 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)) - | 2 -...... - 197 | $ int_mb(k_efciat))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hnd_coschg.F:619:43: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -26205,16 +26134,6 @@ 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)))) @@ -26235,6 +26154,16 @@ 129 | double precision dE, qfac, fact, dx, dy, dz, rr | ^ note: 'fact' was declared here +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_cosmo_lib.F:897:55: 894 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) @@ -26651,8 +26580,8 @@ Compiling Dne.F... Compiling Dnex.F... Compiling skew.F... -Compiling D1dB-mpi.F... Compiling Dne_omp.F... +Compiling D1dB-mpi.F... Compiling D1dBs-mpi.F... Dne_omp.F:595:19: @@ -26670,14 +26599,6 @@ 598 | > Aout(shift+mstart),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -D1dBs-mpi.F:142:25: - - 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, - | 2 -...... - 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D1dB-mpi.F:86:27: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, @@ -26718,6 +26639,14 @@ 305 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +D1dBs-mpi.F:142:25: + + 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, + | 2 +...... + 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Dne.F:3216:22: 1027 | > Ain(shift), 2*npack1, @@ -27095,6 +27024,78 @@ 1987 | call srfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dB_pfft.F:4018:35: + + 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) + | 2 +...... + 4018 | call ycopy(4*nfft3d(1)*aqmax,0.0d0,0,dcpl_mb(atmp(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2615:24: + + 2615 | call drfftf(nx,A(1,i),tmpx) + | 1 +...... + 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2615:31: + + 2615 | call drfftf(nx,A(1,i),tmpx) + | 1 +...... + 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2953:27: + + 2953 | call dcfftf(ny,A(1,i),tmpy) + | 1 +...... + 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2953:34: + + 2953 | call dcfftf(ny,A(1,i),tmpy) + | 1 +...... + 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3468:27: + + 3468 | call dcfftb(nz,A(1,i),tmpz) + | 1 +...... + 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3468:34: + + 3468 | call dcfftb(nz,A(1,i),tmpz) + | 1 +...... + 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3828:24: + + 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) + | 2 +...... + 3828 | call drfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3828:31: + + 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) + | 2 +...... + 3828 | call drfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -27181,78 +27182,6 @@ 2508 | call dcfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:4018:35: - - 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) - | 2 -...... - 4018 | call ycopy(4*nfft3d(1)*aqmax,0.0d0,0,dcpl_mb(atmp(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2615:24: - - 2615 | call drfftf(nx,A(1,i),tmpx) - | 1 -...... - 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2615:31: - - 2615 | call drfftf(nx,A(1,i),tmpx) - | 1 -...... - 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2953:27: - - 2953 | call dcfftf(ny,A(1,i),tmpy) - | 1 -...... - 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2953:34: - - 2953 | call dcfftf(ny,A(1,i),tmpy) - | 1 -...... - 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3468:27: - - 3468 | call dcfftb(nz,A(1,i),tmpz) - | 1 -...... - 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3468:34: - - 3468 | call dcfftb(nz,A(1,i),tmpz) - | 1 -...... - 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3828:24: - - 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) - | 2 -...... - 3828 | call drfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3828:31: - - 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) - | 2 -...... - 3828 | call drfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dBs-mpi.F:663:24: 90 | > tmp1(int_mb(i1_start(1,nb)+1-1)), @@ -28762,54 +28691,54 @@ Compiling seperate_pointcharge.F... Compiling ion_scaling_atoms.F... make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:51: +seperate_molpsp.F:163:51: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:51: +seperate_molpsp.F:163:51: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:51: +seperate_molpsp.F:163:51: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:51: +seperate_molpsp.F:163:51: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_pointcharge.F:210:72: +seperate_molpsp.F:199:72: - 210 | do i=1,nion3 + 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:51: +seperate_molpsp.F:163:51: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here seperate_molpsp.F:199:72: @@ -28817,16 +28746,16 @@ 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:210:72: - - 210 | do i=1,nion3 - | ^ -Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_pointcharge.F:176:51: +seperate_molpsp.F:163:51: - 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here +seperate_molpsp.F:199:72: + + 199 | do i=1,nion3 + | ^ +Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] seperate_molpsp.F:163:51: 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) @@ -28842,66 +28771,75 @@ 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:51: +seperate_pointcharge.F:176:51: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:51: +seperate_pointcharge.F:176:51: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:51: +seperate_pointcharge.F:176:51: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:51: +seperate_pointcharge.F:176:51: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:51: +seperate_pointcharge.F:176:51: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -seperate_molpsp.F:199:72: +seperate_pointcharge.F:210:72: - 199 | do i=1,nion3 + 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] -seperate_molpsp.F:163:51: +seperate_pointcharge.F:176:51: - 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) + 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here +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)) @@ -28915,8 +28853,6 @@ 4867 | call ycopy(nat3*nat3,hess,1,hessp,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling shake_chain.F... -Compiling shake_chain2.F... ion.F:117:56: 117 | value = btdb_put(rtdb,"nwpw:ke_count",mt_int,1,ke_count) @@ -28925,7 +28861,6 @@ 4520 | > nhess,dbl_mb(ihess(1)))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling shake_chain3.F... ion.F:397:57: 397 | if (.not.btdb_get(rtdb,"nwpw:ke_count",mt_int,1,ke_count)) @@ -28939,8 +28874,6 @@ 758 | if (.not. beom_tag_to_element(t,symbol,name,q)) | 1 Warning: Missing actual argument for argument '_formal_23' at (1) -Compiling shake_bonddiff.F... -Compiling shake_analysis.F... ion.F:3071:26: 3071 | call ycopy((3*nion),rion,1,dbl_mb(r1(1)),1) @@ -28949,10 +28882,6 @@ 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 molecular.F... -Compiling pspw_molecule.c... -Compiling pspw_atom.c... -Compiling pspw_bond.c... 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' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.lock @@ -28985,8 +28914,8 @@ Compiling qmmm_parse.c... Compiling get_word.c... Compiling name.c... -Compiling pred_cor.c... Compiling loggrid.c... +Compiling pred_cor.c... Compiling spline.c... Compiling grids.c... Compiling atom.c... @@ -28996,6 +28925,18 @@ Compiling zora.c... Compiling dft.c... Compiling hartree.c... +Compiling dirac_exchange.c... +Compiling perdew_wang.c... +Compiling perdew_zunger.c... +Compiling vosko.c... +Compiling pbe_exchange.c... +Compiling pbe_correlation.c... +Compiling revpbe_exchange.c... +Compiling revpbe_correlation.c... +Compiling becke_exchange.c... +Compiling lyp_correlation.c... +Compiling hamann.c... +Compiling xpansion.c... hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; @@ -29021,49 +28962,58 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ -dirac.c: In function 'R_Dirac': -dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] - 43 | L2, L0, - | ^~ -zora.c: In function 'R_ZORA': -zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] - 45 | L2, L0, - | ^~ -dirac.c: In function 'R_Dirac_Fixed_E': -dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] - 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; - | ^~ -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_FixedLogDeriv': -dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] - 459 | sum, a, scale, m1scale, - | ^~~~~ -dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] - 459 | sum, a, scale, m1scale, - | ^ -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; - | ^ -dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] - 457 | L2, L0, +grids.c: In function 'dealloc_Grid': +Compiling troullier.c... +grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] + 142 | printf(" address: %lx\n", grid); + | ~~^ ~~~~ + | | | + | | double * + | long unsigned int +Compiling gaussj.c... +grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] + 147 | printf("%lx ", cur->grid); + | ~~^ ~~~~~~~~~ + | | | + | | double * + | long unsigned int +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 vanderbilt.c... +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; + | ^~ +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, + | ^~~~ +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; + | ^~~~~~~~~~ +perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 45 | double onesixth; + | ^~~~~~~~ +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; + | ^~~~~~~~~~~~~~~ +perdew_zunger.c:55:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 55 | double onethird,fourthird,twothird; + | ^~~~~~~~ +perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] + 55 | double onethird,fourthird,twothird; + | ^~~~~~~~~ +dirac.c: In function 'R_Dirac': +dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] + 43 | L2, L0, | ^~ -dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] - 449 | int i, j, iteration, node, Ninf, Ngrid; - | ^~~~ 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; @@ -29125,100 +29075,6 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ -grids.c: In function 'dealloc_Grid': -grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] - 142 | printf(" address: %lx\n", grid); - | ~~^ ~~~~ - | | | - | | double * - | long unsigned int -grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] - 147 | printf("%lx ", cur->grid); - | ~~^ ~~~~~~~~~ - | | | - | | double * - | long unsigned int -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; - | ^~ -atom.c: In function 'solve_Atom': -atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] - 314 | int it, converged, sz; - | ^~ -pauli.c: In function 'R_Pauli_Fixed_E': -atom.c: In function 'solve_Scattering_State_Atom': -pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 365 | node, - | ^~~~ -atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] - 546 | int st; - | ^~ -atom.c: In function 'print_Atom': -atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] - 640 | int i, st; - | ^~ -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; - | ^~ -qmmm_parse.c: In function 'qmmm_parse_': -qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 93 | int argc; - | ^~~~ -qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] - 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; - | ^~~~~~~ -get_word.c: In function 'get_line': -get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] - 33 | if (c=='\n') - | ^ -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; - | ^~~~ -dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] - 162 | m = (v1-v0)/(r1-r0); - | ~~~^~~~ -dft.c:141:11: note: 'r0' was declared here - 141 | double r0,r1=0.0,v0,v1=0.0,m,b; - | ^~ -dft.c:162:14: warning: 'v0' may be used uninitialized [-Wmaybe-uninitialized] - 162 | m = (v1-v0)/(r1-r0); - | ~~~^~~~ -dft.c:141:21: note: 'v0' was declared here - 141 | double r0,r1=0.0,v0,v1=0.0,m,b; - | ^~ -Compiling dirac_exchange.c... -Compiling perdew_wang.c... -Compiling perdew_zunger.c... -Compiling vosko.c... -Compiling pbe_exchange.c... -Compiling pbe_correlation.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; - | ^~~~~~~~~~ -perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 45 | double onesixth; - | ^~~~~~~~ -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; - | ^~~~~~~~~~~~~~~ -perdew_zunger.c:55:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 55 | double onethird,fourthird,twothird; - | ^~~~~~~~ -perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] - 55 | double onethird,fourthird,twothird; - | ^~~~~~~~~ -Compiling revpbe_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; @@ -29229,6 +29085,39 @@ vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ +Compiling xpansion2.c... +dirac.c: In function 'R_Dirac_Fixed_E': +dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] + 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; + | ^~ +dirac.c: In function 'R_Dirac_FixedLogDeriv': +dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] + 459 | sum, a, scale, m1scale, + | ^~~~~ +zora.c: In function 'R_ZORA': +dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] + 459 | sum, a, scale, m1scale, + | ^ +zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] + 45 | L2, L0, + | ^~ +dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] + 457 | L2, L0, + | ^~ +dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] + 449 | int i, j, iteration, node, Ninf, Ngrid; + | ^~~~ +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; + | ^~ +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; + | ^~~~~~~ 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; @@ -29236,18 +29125,7 @@ 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; - | ^~~~~~~~ -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... -Compiling hamann.c... +Compiling psp1d.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; @@ -29255,6 +29133,46 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ +revpbe_exchange.c: In function 'R_revPBE_Exchange': +revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 41 | double onethird,fourthird,twothird; + | ^~~~~~~~ +In file included from pspsolve.c:19: +rpspsolve.c: In function 'rpspsolve_': +rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] + 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); + | ^~~~~~~~ +rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +Compiling generate_rho_semicore.c... +atom.c: In function 'solve_Atom': +atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] + 314 | int it, converged, sz; + | ^~ +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; + | ^~~~~~~~ +atom.c: In function 'solve_Scattering_State_Atom': +atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] + 546 | int st; + | ^~ +dft.c: In function 'R_Screening_Cut': +dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] + 140 | int k,NN,n0,n1=0; + | ^~ +Compiling debug.c... +atom.c: In function 'print_Atom': +atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] + 640 | int i, st; + | ^~ 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; @@ -29289,16 +29207,9 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ -Compiling troullier.c... -Compiling xpansion.c... -Compiling gaussj.c... -schrodin.c: In function 'R_Schrodinger': -schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] - 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -schrodin.c:46:16: note: 'de' was declared here - 46 | double E, de, - | ^~ +Compiling rhamann.c... +Compiling rtroullier.c... +Compiling rpsp.c... lyp_correlation.c: In function 'R_LYP_Correlation': lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] 37 | double norm; @@ -29306,12 +29217,6 @@ lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] 27 | double smallnumber; | ^~~~~~~~~~~ -Compiling vanderbilt.c... -Compiling xpansion2.c... -Compiling psp1d.c... -Compiling generate_rho_semicore.c... -Compiling debug.c... -Compiling rhamann.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; @@ -29328,34 +29233,22 @@ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -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; - | ^~~~~ -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; - | ^~~~~~~~~~ -gaussj.c: In function 'gaussj': -gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] - 62 | if (irow != icol) - | ^ -gaussj.c:27:9: note: 'icol' was declared here - 27 | int icol,irow; - | ^~~~ -gaussj.c:62:12: warning: 'irow' may be used uninitialized [-Wmaybe-uninitialized] - 62 | if (irow != icol) - | ^ -gaussj.c:27:14: note: 'irow' was declared here - 27 | int icol,irow; - | ^~~~ +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; + | ^ +Making all in paw_atom 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 rtroullier.c... -Compiling rpsp.c... -Making all in paw_atom +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; + | ^~~~~ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' rhamann.c: In function 'Suggested_Param_RelHamann': rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] @@ -29365,13 +29258,18 @@ rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 173 | double al, amesh, rmax, Zion; | ^~~~~ -hamann.c: In function 'solve_Hamann': -hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] - 455 | R_Screening_Cut(Vc); - | ^~~~~~~~~~~~~~~~~~~ -hamann.c:209:23: note: 'w1l_prime' was declared here - 209 | double *w1l,*w1l_prime, - | ^~~~~~~~~ +dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] + 162 | m = (v1-v0)/(r1-r0); + | ~~~^~~~ +dft.c:141:11: note: 'r0' was declared here + 141 | double r0,r1=0.0,v0,v1=0.0,m,b; + | ^~ +dft.c:162:14: warning: 'v0' may be used uninitialized [-Wmaybe-uninitialized] + 162 | m = (v1-v0)/(r1-r0); + | ~~~^~~~ +dft.c:141:21: note: 'v0' was declared here + 141 | double r0,r1=0.0,v0,v1=0.0,m,b; + | ^~ rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -29382,6 +29280,19 @@ rpsp.c:73:10: warning: unused variable 'p1' [-Wunused-variable] 73 | int p, p1, p2; | ^~ +gaussj.c: In function 'gaussj': +gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] + 62 | if (irow != icol) + | ^ +gaussj.c:27:9: note: 'icol' was declared here + 27 | int icol,irow; + | ^~~~ +gaussj.c:62:12: warning: 'irow' may be used uninitialized [-Wmaybe-uninitialized] + 62 | if (irow != icol) + | ^ +gaussj.c:27:14: note: 'irow' was declared here + 27 | int icol,irow; + | ^~~~ rpsp.c: At top level: rpsp.c:53:23: warning: 'clocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; @@ -29389,6 +29300,20 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ +hamann.c: In function 'solve_Hamann': +hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] + 455 | R_Screening_Cut(Vc); + | ^~~~~~~~~~~~~~~~~~~ +hamann.c:209:23: note: 'w1l_prime' was declared here + 209 | double *w1l,*w1l_prime, + | ^~~~~~~~~ +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, + | ^~ 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); @@ -29396,6 +29321,11 @@ rhamann.c:193:17: note: 'w1l_prime' was declared here 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; | ^~~~~~~~~ +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' +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; + | ^~~~~~~~~~ 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); @@ -29410,7 +29340,6 @@ 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... Compiling paw_basis.c... @@ -29422,18 +29351,29 @@ Compiling paw_potential.c... Compiling paw_dirac_exchange.c... Compiling paw_vosko.c... -Compiling paw_hartree.c... Compiling paw_core.c... -Compiling paw_ion.c... +Compiling paw_hartree.c... Compiling paw_comp_charge.c... +Compiling paw_ion.c... Compiling paw_pred_cor.c... Compiling paw_matrix_elements.c... Compiling paw_loggrid.c... Compiling paw_bisect.c... +Compiling paw_get_inverse.c... +Compiling paw_error_function.c... +Compiling paw_my_constants.c... +Compiling paw_utilities.c... +Compiling paw_output.c... +Compiling paw_sdir.c... +Compiling paw_my_memory.c... 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); | ^~~~~~~~~~~~~ +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:103:14: warning: unused variable 'argc' [-Wunused-variable] 103 | int argc; | ^~~~ @@ -29464,9 +29404,13 @@ paw_atom_driver.c:95:35: warning: unused variable 'e999' [-Wunused-variable] 95 | double r2well,rcore[10],e99,e999; | ^~~~ +paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': paw_atom_driver.c:95:31: warning: unused variable 'e99' [-Wunused-variable] 95 | double r2well,rcore[10],e99,e999; | ^~~ +paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 356 | node, + | ^~~~ paw_atom_driver.c:95:21: warning: unused variable 'rcore' [-Wunused-variable] 95 | double r2well,rcore[10],e99,e999; | ^~~~~ @@ -29588,22 +29532,32 @@ paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 316 | double *rgrid; | ^~~~~ -paw_scattering.c: In function 'paw_solve_paw_scattering': -paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 110 | int Ngrid; - | ^~~~~ +paw_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_potential.c: In function 'paw_print_paw_potential_to_file': +paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] + 649 | fclose(fp); + | ^~~~~~~~~~ +paw_potential.c:647:9: note: call to 'fclose' here + 647 | fclose(fp); + | ^~~~~~~~~~ paw_basis.c: In function 'paw_init_paw_basis': paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 116 | double *rgrid; | ^~~~~ -paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': -paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 356 | node, - | ^~~~ paw_basis.c: In function 'paw_generate_projectors_vanderbilt': paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 645 | double max_phi; | ^~~~~~~ +paw_output.c: In function 'paw_generate_basis_file': +paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] + 39 | double** psi_ps0; + | ^~~~~~~ +paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] + 26 | double tmp; + | ^~~ paw_basis.c: In function 'paw_generate_projectors_blochl': paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] 854 | double **test_matrix; @@ -29611,35 +29565,10 @@ paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 843 | double max_phi; | ^~~~~~~ -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); - | ^~~~~~~~~~ -paw_potential.c:647:9: note: call to 'fclose' here - 647 | fclose(fp); - | ^~~~~~~~~~ -Compiling paw_error_function.c... -Compiling paw_get_inverse.c... -Compiling paw_my_constants.c... -Compiling paw_utilities.c... -Compiling paw_output.c... -Compiling paw_sdir.c... -Compiling paw_my_memory.c... -paw_output.c: In function 'paw_generate_basis_file': -paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] - 39 | double** psi_ps0; - | ^~~~~~~ -paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] - 26 | double tmp; - | ^~~ paw_orbitals.c: In function 'paw_print_orbitals_to_file': paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); @@ -29708,7 +29637,6 @@ Making all in paw_utilities make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_filefind.F... Compiling nwpw_scratch.F... Compiling nwpw_list.F... @@ -29728,24 +29656,9 @@ Compiling is_sORd.F... Compiling psi_filefind.F... Compiling v_psi_filefind.F... -pair_distab.F:61:43: - - 60 | call Parallel_Brdcst_values(MASTER,1,volume) - | 2 - 61 | call Parallel_Brdcst_values(MASTER,9,unita) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cpmd_properties.F:163:36: - - 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) - | 2 -...... - 163 | > mt_dbl,9,unita)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling getfilling.F... Compiling CIF_write.F... Compiling densityofstates.F... +Compiling getfilling.F... Compiling MOTION_nframes.F... Compiling spdf_name.F... Compiling cell.F... @@ -29759,95 +29672,41 @@ Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... Compiling nwpw_double_factorial.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 nwpw_kbpp_ray.F... Compiling nwpw_talker.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; - | ^~~~~~~ -analysis_expansion_coef.F:70:49: - - 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) - | 2 -...... - 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)). -nwpw_emachine.c: In function 'nwpw_gencode': -nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~~ -nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine': -nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] - 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_fmachine': -nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] - 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine_parse_': -nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] - 971 | int i; - | ^ -Compiling BA_memory.F... -Compiling nwpw_gaunt.F... -Compiling nwpw_compcharge.F... -nwpw_expression.F:79:60: - - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 -...... - 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_expression.F:82:58: - - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 -...... - 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_expression.F:143:48: - - 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 - | 2 -...... - 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)). -cpsi_data.F:529:36: +cpmd_properties.F:163:36: - 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) - | 2 + 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) + | 2 ...... - 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) + 163 | > mt_dbl,9,unita)) then | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling BA_memory.F... Compiling btdb.F... -Compiling nwpw_gintegrals3.F... -Compiling nwpw_xc.F... -Compiling nwpw_vosko.F... Compiling beom.F... -Compiling nwpw_gga.F... -Compiling nwpw_SpecialKummer.F... Compiling task_paulsmatrix.F... -Compiling nwpw_GaussBessel.F... Compiling nwpw_cosmo.F... Compiling nwpw_born.F... Compiling nwpw_cdft.F... +analysis_expansion_coef.F:70:49: + + 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) + | 2 +...... + 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling nwpw_fftpack3d.F... -Compiling nwpw_WGaussian.F... -Compiling nwpw_gauss_weights.F... nwpw_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) @@ -29904,14 +29763,37 @@ 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: +nwpw_expression.F:79:60: - 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) - | 2 + 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) + | 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)). + 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_expression.F:82:58: + + 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) + | 2 +...... + 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_expression.F:143:48: + + 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 + | 2 +...... + 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +nwpw_emachine.c: In function 'nwpw_gencode': +nwpw_emachine.c: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_born.F:156:60: 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) @@ -29920,6 +29802,42 @@ 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +nwpw_emachine.c: In function 'nwpw_emachine': +nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] + 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_fmachine': +nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] + 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_emachine_parse_': +nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] + 971 | int i; + | ^ +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_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)). +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) nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -29984,6 +29902,18 @@ 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[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' +Compiling nwpw_gaunt.F... +Compiling nwpw_compcharge.F... +Compiling nwpw_gintegrals3.F... +Compiling nwpw_xc.F... +Compiling nwpw_vosko.F... +Compiling nwpw_gga.F... +Compiling nwpw_SpecialKummer.F... +Compiling nwpw_GaussBessel.F... +Compiling nwpw_WGaussian.F... +Compiling nwpw_gauss_weights.F... +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -30005,7 +29935,6 @@ 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) | 1 Warning: Missing actual argument for argument '_formal_74' at (1) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1260:72: 1260 | > dbl_mb(tmp(1))) @@ -30172,8 +30101,8 @@ Making all in brillouin_zone make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/brillouin_zone' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/brillouin_zone' -Compiling brillioun.F... Compiling brillouin_zone_input.F... +Compiling brillioun.F... brillouin_zone_input.F:157:26: 141 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -31172,6 +31101,14 @@ 1232 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tamd.F:66:51: + + 50 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) + | 2 +...... + 66 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,zfixed)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). tamd_input.F:1235:59: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -31188,6 +31125,14 @@ 1237 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metacount) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tamd.F:733:57: + + 707 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) + | 2 +...... + 733 | > btdb_put(rtdb,rtdb_name,mt_dbl,nmeta,ztamd) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tamd_input.F:1239:59: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -31436,22 +31381,6 @@ 2194 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tamd.F:66:51: - - 50 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) - | 2 -...... - 66 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,zfixed)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -tamd.F:733:57: - - 707 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) - | 2 -...... - 733 | > btdb_put(rtdb,rtdb_name,mt_dbl,nmeta,ztamd) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tamd.F:2356:72: 2356 | do i=1,ndim @@ -31495,6 +31424,7 @@ Making all in FEFF6L make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs/FEFF6L' +Compiling feff6Lib.F... Compiling md_xs_input.F... Compiling md_xs.F... md_xs_input.F:125:50: @@ -31513,7 +31443,6 @@ 183 | > rtdb_put(rtdb,rtdb_name,mt_int,2,isteps) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling feff6Lib.F... md_xs.F:1116:30: 994 | call ycopy(2*nr,0.0d0,0,chi_r,1) @@ -31662,8 +31591,8 @@ Compiling nwpwxc_x_tpss03.F... Compiling nwpwxc_x_wpbe.F... Compiling nwpwxc_x_vs98.F... -Compiling nwpwxc_c_b95.F... Compiling nwpwxc_c_ft97.F... +Compiling nwpwxc_c_b95.F... Compiling nwpwxc_c_lyp.F... Compiling nwpwxc_c_m05.F... Compiling nwpwxc_c_m06.F... @@ -31682,26 +31611,23 @@ 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) - | ^ -Warning: 'ccc' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_c_tpss03.F:104:32: - - 104 | double precision zeta, ccc - | ^ -note: 'ccc' was declared here Compiling nwpwxc_c_vwn3.F... Compiling nwpwxc_c_vwn4.F... -Compiling nwpwxc_c_op.F... Compiling nwpwxc_c_vwn5.F... +Compiling nwpwxc_c_op.F... Compiling nwpwxc_cs00.F... Compiling nwpwxc_vdw3b.F... Compiling nwpwxc_vdw3c.F... Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.F... +Compiling nwpwxc_xc_kt1.F... Compiling nwpwxc_c_b97.F... +Compiling nwpwxc_x_ssbD_1.F... +Compiling nwpwxc_c_spbe.F... +Compiling nwpwxc_c_perdew81.F... +Compiling nwpwxc_c_perdew86.F... +Compiling nwpwxc_x_pw91.F... +Compiling nwpwxc_x_pw6.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; @@ -31709,29 +31635,25 @@ nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ -Compiling nwpwxc_xc_kt1.F... -Compiling nwpwxc_c_spbe.F... -Compiling nwpwxc_x_ssbD_1.F... -Compiling nwpwxc_c_perdew81.F... -Compiling nwpwxc_c_perdew86.F... -nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] - 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here - 553 | double Gec_b0_rb,Gec_b0_rbrb; - | ^~~~~~~~~ -nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] - 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here - 552 | double Gec_a0_ra,Gec_a0_rara; - | ^~~~~~~~~ +Compiling nwpwxc_x_b86b.F... +Compiling nwpwxc_x_scan.F... +Compiling nwpwxc_c_scan.F... +./build_dftd3a.sh +nwpwxc_c_tpss03.F:463:72: + + 463 | en = pbe*(1.d0 + ccc*xx2) + | ^ +Warning: 'ccc' may be used uninitialized [-Wmaybe-uninitialized] +nwpwxc_c_tpss03.F:104:32: + + 104 | double precision zeta, ccc + | ^ +note: 'ccc' was declared here 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_x_pw91.F... nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -31812,19 +31734,26 @@ 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_pw6.F... -Compiling nwpwxc_x_b86b.F... +using existing dftd3.tgz +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; + | ^~~~~~~~~ +patching file nwpwxc_vdw3a.F +Compiling nwpwxc_vdw3a.F... nwpwxc_vdw3b.F:1337:6: 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) | ^ Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] -Compiling nwpwxc_x_scan.F... -./build_dftd3a.sh -Compiling nwpwxc_c_scan.F... -using existing dftd3.tgz -patching file nwpwxc_vdw3a.F -Compiling nwpwxc_vdw3a.F... nwpwxc_vdw3a.F:1785:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -32012,16 +31941,16 @@ Compiling psi_spin2.F... Compiling geodesic.F... Compiling geodesic2.F... -Compiling psi_dmatrix.F... Compiling Grassman.F... +Compiling psi_dmatrix.F... Compiling psi_read.F... Compiling psi_write.F... Compiling rho_write.F... Compiling rho_read.F... Compiling v_psi_read.F... -Compiling v_psi_write.F... Compiling psi_new.F... Compiling v_psi_new.F... +Compiling v_psi_write.F... Compiling psi_history.F... Compiling psi_write_filename.F... Compiling psi_read_filename.F... @@ -32032,83 +31961,9 @@ 90 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:101:26: - - 100 | call iwrite(6,version,1) - | 2 - 101 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:104:26: - - 100 | call iwrite(6,version,1) - | 2 -...... - 104 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:89:22: - - 88 | call iread(5,version,1) - | 2 - 89 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:92:22: - - 88 | call iread(5,version,1) - | 2 -...... - 92 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:100:56: - - 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 99 | msglen = 3 - 100 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:107:56: - - 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:92:26: - - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:95:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 95 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:243:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 243 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:246:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 246 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling berry_phase_pol.F... +Compiling rho_symmetrizer.F... +Compiling polarizability.F... rho_read.F:82:25: 81 | call iread(5,version,1) @@ -32124,14 +31979,6 @@ 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_new.F:138:42: - - 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) - | 2 -...... - 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Grassman.F:805:21: 142 | call ycopy(2*n*nfft3d,A,1,C,1) @@ -32148,69 +31995,37 @@ 805 | call ycopy(n*n,0.0d0,0,MM,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -psi_read_filename.F:76:22: - - 75 | call iread(5,version,1) - | 2 - 76 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:79:22: - - 75 | call iread(5,version,1) - | 2 -...... - 79 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:87:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 86 | msglen = 3 - 87 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:93:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 93 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:235:25: +v_psi_write.F:101:26: - 75 | call iread(5,version,1) - | 2 -...... - 235 | call iread(5,nfft,3) - | 1 + 100 | call iwrite(6,version,1) + | 2 + 101 | call iwrite(6,nfft,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:238:25: +v_psi_write.F:104:26: - 75 | call iread(5,version,1) - | 2 + 100 | call iwrite(6,version,1) + | 2 ...... - 238 | call iread(5,ne,2) - | 1 + 104 | call iwrite(6,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:259:56: +psi_dmatrix.F:338:20: - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 ...... - 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) -psi_read_filename.F:265:56: + 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psi_dmatrix.F:269:22: - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 ...... - 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) + 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) @@ -32250,14 +32065,6 @@ 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_dmatrix.F:338:20: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psi_write.F:428:26: 104 | call iwrite(6,version,1) @@ -32266,14 +32073,6 @@ 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_dmatrix.F:269:22: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psi_write.F:583:26: 104 | call iwrite(6,version,1) @@ -32290,7 +32089,37 @@ 586 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling polarizability.F... +v_psi_read.F:89:22: + + 88 | call iread(5,version,1) + | 2 + 89 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:92:22: + + 88 | call iread(5,version,1) + | 2 +...... + 92 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:100:56: + + 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 99 | msglen = 3 + 100 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:107:56: + + 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:93:25: 92 | call iread(5,version,1) @@ -32418,8 +32247,108 @@ 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling berry_phase_pol.F... -Compiling rho_symmetrizer.F... +psi_read_filename.F:76:22: + + 75 | call iread(5,version,1) + | 2 + 76 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:79:22: + + 75 | call iread(5,version,1) + | 2 +...... + 79 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:87:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 86 | msglen = 3 + 87 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:93:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 93 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:235:25: + + 75 | call iread(5,version,1) + | 2 +...... + 235 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:238:25: + + 75 | call iread(5,version,1) + | 2 +...... + 238 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:259:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 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) +psi_read_filename.F:265:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:92:26: + + 91 | call iwrite(6,version,1) + | 2 + 92 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:95:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 95 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:243:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 243 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:246:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 246 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_new.F:138:42: + + 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) + | 2 +...... + 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -32857,10 +32786,10 @@ 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 coulomb.F... Compiling coulomb2.F... -Compiling coulomb_screened.F... +Compiling coulomb.F... Compiling coulomb_screened_small.F... +Compiling coulomb_screened.F... Compiling coulomb_filter.F... coulomb2.F:399:27: @@ -32958,26 +32887,32 @@ 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... -Compiling revpbe.f... Compiling pbesol.f... +Compiling revpbe.f... Compiling blyp.f... Compiling b3lyp.F... +Compiling bnl2007_x.F... Compiling hsepbe.F... Compiling beef_gga.f... Compiling pw92c.f... -Compiling tpss03.f... Compiling vs98.f... -Compiling bnl2007_x.F... +Compiling tpss03.f... Compiling scan.f... +Compiling r2scan.f... +Compiling pw91c.f... +Compiling pbe96x.f... +Compiling pbe96c.f... +Compiling m06.f... +Compiling m06-l.f... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -32994,8 +32929,6 @@ 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 r2scan.f... -Compiling pw91c.f... v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -33096,10 +33029,26 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here -Compiling pbe96x.f... -Compiling pbe96c.f... -Compiling m06.f... -Compiling m06-l.f... +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:36: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:36: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -33140,27 +33089,6 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -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... @@ -33182,6 +33110,7 @@ 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 @@ -33437,6 +33366,26 @@ Compiling semicore_force.F... Compiling psp_U.F... Compiling psp_ld.F... +psp_stress.F:558:22: + + 557 | call iread(5,version,1) + | 2 + 558 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psp_stress.F:567:56: + + 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 566 | msglen = 3 + 567 | 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) +psp_stress.F:705:72: + + 705 | > ierr) + | 1 +Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) semicore.F:549:32: 525 | call ycopy(nfft3d,dbl_mb(G_indx(u)),1,dcpl_mb(Gu),1) @@ -33501,26 +33450,26 @@ 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_stress.F:558:22: +psp_U.F:825:72: - 557 | call iread(5,version,1) - | 2 - 558 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_stress.F:567:56: + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:38: - 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 566 | msglen = 3 - 567 | 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) -psp_stress.F:705:72: + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^ +note: 'density' declared here +psp_U.F:825:72: - 705 | > ierr) - | 1 -Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) + 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))) @@ -33551,26 +33500,6 @@ 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) @@ -34245,46 +34174,22 @@ Compiling pspw_lmbfgs3.F... Compiling pspw_diis.F... Compiling pspw_rmmdiis.F... -pspw_lmbfgs.F:91:36: - - 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) - | 2 -...... - 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:93:40: - - 30 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:111:25: - - 99 | > dbl_mb(ss(1)), - | 2 -...... - 111 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs.F:116:39: +pspw_diis.F:78:26: - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 + 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) + | 2 ...... - 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:116:55: + 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: - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 + 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) + | 2 ...... - 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). + 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) @@ -34309,38 +34214,46 @@ 149 | call Pack_cc_dot(1,psi_out,psi_out,w) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_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: +pspw_lmbfgs.F:91:36: - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 + 66 | call DSCAL_OMP(ngras,(-1.0d0),g,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: + 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F:93:40: - 26 | call pspw_Grsm_list_store(2*m-1,g) + 30 | call pspw_Grsm_list_store(2*m-1,g) | 2 ...... - 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs3.F:93:25: +pspw_lmbfgs.F:111:25: - 86 | > dbl_mb(ss(1)), + 99 | > dbl_mb(ss(1)), | 2 ...... - 93 | > s, + 111 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs.F:116:39: + + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F:116:55: + + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs2.F:83:32: 59 | call yscal(ngras,(-1.0d0),g,1) @@ -34381,6 +34294,22 @@ 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs3.F:80:40: + + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 +...... + 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs3.F:93:25: + + 86 | > dbl_mb(ss(1)), + | 2 +...... + 93 | > s, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). 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 @@ -34484,8 +34413,8 @@ Compiling psp_stress_formatter.F... Compiling pawppv1.F... Compiling hghppv1.F... -Compiling HGH_nonlocal.F... Compiling HGH_local.F... +Compiling HGH_nonlocal.F... Compiling Tesseral.F... Compiling kbppv3.F... Compiling kbppv3-stress.F... @@ -34499,6 +34428,23 @@ Compiling integrate_stress_ray.F... Compiling aorbs_formatter.F... Compiling kbpp_orb.F... +Compiling integrate_kbpp_orb.F... +Compiling integrate_pawppv1.F... +Compiling integrate_paw_ray.F... +Compiling kbppv3d.F... +Compiling kbppv3d_stress.F... +Compiling integrate_kbppv3d.f... +Compiling integrate_d_stress.F... +Compiling integrate_kbppv3d_new.f... +Compiling integrate_d_stress_new.F... +Compiling kbppv3e.F... +Compiling kbppv3e_stress.F... +Compiling integrate_kbppv3e.f... +Compiling integrate_kbppv3e_new.f... +Compiling integrate_kbppv3e_ray.f... +Compiling integrate_e_stress.F... +Compiling integrate_e_stress_new.F... +Compiling integrate_e_stress_ray.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -34507,107 +34453,50 @@ 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: +kbppv3e_stress.F:112:48: - 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 + 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 ...... - 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hghppv1.F:359:23: - - 357 | call iwrite(2,psp_type,1) - | 2 - 358 | call iwrite(2,version,1) - 359 | call iwrite(2,ngrid,3) - | 1 + 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) -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: +kbppv3e_stress.F:113:49: - 360 | call dwrite(2,unita,9) - | 2 + 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 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: + 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: - 360 | call dwrite(2,unita,9) + 341 | call iwrite(2,version,1) | 2 -...... - 382 | call dwrite(2,rcore,1) + 342 | call iwrite(2,ngrid,3) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp_formatter.F:78:33: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 78 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_formatter.F:98:58: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_stress_formatter.F:79:33: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 79 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_stress_formatter.F:108:58: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3-stress.F:100:27: +kbppv3d_stress.F:102:27: - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + 100 | 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) + 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbppv3-stress.F:104:27: +kbppv3d_stress.F:106:27: - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 2 ...... - 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3-stress.F:322:23: +kbppv3d_stress.F:321:23: - 321 | call iwrite(2,version,1) + 320 | call iwrite(2,version,1) | 2 - 322 | call iwrite(2,ngrid,3) + 321 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3.F:110:48: @@ -34658,6 +34547,22 @@ 393 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psp_stress_formatter.F:79:33: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 79 | > mt_dbl,1,rlocal) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +psp_stress_formatter.F:108:58: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34762,194 +34667,218 @@ 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_orb.F... -kbpp_orb.F:103:48: +kbppv3e.F:124:48: - 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) + 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... - 103 | call Parallel_Brdcst_values(MASTER,msglen,rc) + 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) -kbpp_orb.F:275:23: +kbppv3e.F:125:49: - 274 | call iwrite(2,version,1) + 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 - 275 | call iwrite(2,ngrid,3) + 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) -kbpp_orb.F:280:23: +kbppv3e.F:408:23: - 276 | call dwrite(2,unita,9) + 406 | call dwrite(2,unita,9) | 2 -...... - 280 | call dwrite(2,rcut,1) + 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) -kbpp_orb.F:281:23: +kbppv3e.F:409:23: - 276 | call dwrite(2,unita,9) + 406 | call dwrite(2,unita,9) | 2 ...... - 281 | call dwrite(2,lmbda,1) + 409 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_pawppv1.F... -Compiling integrate_paw_ray.F... -Compiling kbppv3d.F... -Compiling kbppv3d_stress.F... -Compiling integrate_kbppv3d.f... -Compiling integrate_d_stress.F... -Compiling integrate_kbppv3d_new.f... -kbppv3d_stress.F:102:27: - - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbppv3d_stress.F:106:27: +kbppv3e.F:425:41: - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 + 406 | call dwrite(2,unita,9) + | 2 ...... - 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d_stress.F:321:23: + 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: - 320 | call iwrite(2,version,1) + 406 | call dwrite(2,unita,9) | 2 - 321 | call iwrite(2,ngrid,3) +...... + 426 | call dwrite(2,rcore,1) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_d_stress_new.F... -Compiling kbppv3e.F... -Compiling kbppv3e_stress.F... -Compiling integrate_kbppv3e.f... -Compiling integrate_kbppv3e_new.f... -kbppv3d.F:431:23: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:121:27: - 429 | call iwrite(2,psp_type,1) + 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 +...... + 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hghppv1.F:359:23: + + 357 | call iwrite(2,psp_type,1) | 2 - 430 | call iwrite(2,version,1) - 431 | call iwrite(2,ngrid,3) + 358 | call iwrite(2,version,1) + 359 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d.F:434:23: +hghppv1.F:362:23: - 432 | call dwrite(2,unita,9) + 360 | call dwrite(2,unita,9) | 2 - 433 | call cwrite(2,atom,2) - 434 | call dwrite(2,amass,1) + 361 | call cwrite(2,atom,2) + 362 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3d.F:435:23: +hghppv1.F:363:23: - 432 | call dwrite(2,unita,9) + 360 | call dwrite(2,unita,9) | 2 ...... - 435 | call dwrite(2,zv,1) + 363 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3d.F:452:41: +hghppv1.F:380:41: - 432 | call dwrite(2,unita,9) + 360 | call dwrite(2,unita,9) | 2 ...... - 452 | if (version.eq.4) call dwrite(2,rlocal,1) + 380 | if (version.eq.4) call dwrite(2,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3d.F:453:23: +hghppv1.F:382:23: - 432 | call dwrite(2,unita,9) + 360 | call dwrite(2,unita,9) | 2 ...... - 453 | call dwrite(2,rcore,1) + 382 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbppv3e_ray.f... -Compiling integrate_e_stress.F... -Compiling integrate_e_stress_new.F... -Compiling integrate_e_stress_ray.F... -kbppv3e_stress.F:112:48: +kbpp_orb.F:103:48: - 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) + 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... - 112 | call Parallel_Brdcst_values(MASTER,msglen,rc) + 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) -kbppv3e_stress.F:113:49: +kbpp_orb.F:275:23: - 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 + 274 | call iwrite(2,version,1) + | 2 + 275 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_orb.F:280:23: + + 276 | call dwrite(2,unita,9) + | 2 ...... - 113 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 + 280 | call dwrite(2,rcut,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_orb.F:281:23: + + 276 | call dwrite(2,unita,9) + | 2 +...... + 281 | call dwrite(2,lmbda,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) -kbppv3e_stress.F:342:23: +kbppv3-stress.F:322:23: - 341 | call iwrite(2,version,1) + 321 | call iwrite(2,version,1) | 2 - 342 | call iwrite(2,ngrid,3) + 322 | 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: +psp_formatter.F:78:33: - 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 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: + 78 | > mt_dbl,1,rlocal) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +psp_formatter.F:98:58: - 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 ...... - 125 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 + 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) -kbppv3e.F:405:23: +kbppv3d.F:431:23: - 403 | call iwrite(2,psp_type,1) + 429 | call iwrite(2,psp_type,1) | 2 - 404 | call iwrite(2,version,1) - 405 | call iwrite(2,ngrid,3) + 430 | call iwrite(2,version,1) + 431 | 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: +kbppv3d.F:434:23: - 406 | call dwrite(2,unita,9) + 432 | call dwrite(2,unita,9) | 2 - 407 | call cwrite(2,atom,2) - 408 | call dwrite(2,amass,1) + 433 | call cwrite(2,atom,2) + 434 | 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: +kbppv3d.F:435:23: - 406 | call dwrite(2,unita,9) + 432 | call dwrite(2,unita,9) | 2 ...... - 409 | call dwrite(2,zv,1) + 435 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:425:41: +kbppv3d.F:452:41: - 406 | call dwrite(2,unita,9) + 432 | call dwrite(2,unita,9) | 2 ...... - 425 | if (version.eq.4) call dwrite(2,rlocal,1) + 452 | if (version.eq.4) call dwrite(2,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:426:23: +kbppv3d.F:453:23: - 406 | call dwrite(2,unita,9) + 432 | call dwrite(2,unita,9) | 2 ...... - 426 | call dwrite(2,rcore,1) + 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3d.F:297:72: @@ -35031,26 +34960,22 @@ Compiling wvfnc_reformat.F... Compiling wvfnc_ionize.F... Compiling wvfnc_adjust.F... -Compiling v_wvfnc_init_input.F... Compiling wvfnc_convert_restricted.F... +Compiling v_wvfnc_init_input.F... Compiling v_wvfnc_init.F... Compiling v_wvfnc_new.F... Compiling pspw_wannier_input.F... -wvfnc_expander.F:63:19: - - 62 | call iread(5,version,1) - | 2 - 63 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:66:19: - - 62 | call iread(5,version,1) - | 2 -...... - 66 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling pspw_wannier.F... +Compiling silvestrelli_overlap.F... +Compiling silvestrelli_minimize.F... +Compiling pspw_wannier_old.F... +Compiling silvestrelli_overlap_old.F... +Compiling silvestrelli_minimize_old.F... +Compiling pspw_wannier2.F... +Compiling pspw_translate.F... +Compiling expand_cell.F... +Compiling wvfnc_expand_cell.F... +Compiling band_reformat_c_wvfnc.F... wvfnc_init_input.F:244:43: 234 | > mt_int,1,nup)) @@ -35067,46 +34992,85 @@ 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_expander.F:76:20: +wvfnc_init_input.F:254:35: - 75 | call iwrite(6,version,1) + 234 | > mt_int,1,nup)) + | 2 +...... + 254 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling makenodefunctions.F... +v_wvfnc_new.F:60:20: + + 59 | call iwrite(6,version,1) | 2 - 76 | call iwrite(6,dngrid,3) + 60 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:79:20: +v_wvfnc_new.F:63:20: - 75 | call iwrite(6,version,1) + 59 | call iwrite(6,version,1) | 2 ...... - 79 | call iwrite(6,ne,2) + 63 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:109:23: +v_wvfnc_new.F:73:22: - 64 | call dread(5,unita,9) - | 2 + 61 | call dwrite(6,unita,9) + | 2 ...... - 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 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_init_input.F:254:35: +wvfnc_new.F:169:20: - 234 | > mt_int,1,nup)) - | 2 + 168 | call iwrite(6,version,1) + | 2 + 169 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_new.F:172:20: + + 168 | call iwrite(6,version,1) + | 2 ...... - 254 | > 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:116:24: + 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: - 77 | call dwrite(6,unita,9) - | 2 + 170 | call dwrite(6,unita,9) + | 2 ...... - 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 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)). -Compiling pspw_wannier.F... +wvfnc_new.F:297:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 297 | call dwrite(6,fz,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_new.F:299:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 299 | call dwrite(6,fy,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_new.F:301:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 301 | call dwrite(6,fx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) wvfnc_init.F:56:57: 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) @@ -35138,14 +35102,6 @@ 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_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_reformat.F:67:19: 66 | call iread(5,version,1) @@ -35153,6 +35109,13 @@ 67 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:84:19: + + 83 | call iread(5,version,1) + | 2 + 84 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_reformat.F:70:19: 66 | call iread(5,version,1) @@ -35161,6 +35124,14 @@ 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_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_reformat.F:82:20: 81 | call iwrite(6,version,1) @@ -35168,6 +35139,13 @@ 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_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_reformat.F:85:20: 81 | call iwrite(6,version,1) @@ -35176,14 +35154,22 @@ 85 | 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: +wvfnc_ionize.F:105:20: - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 + 101 | call iwrite(6,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)). + 105 | call iwrite(6,nne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:128:23: + + 85 | call dread(5,unita,9) + | 2 +...... + 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_reformat.F:122:24: 68 | call dread(5,unita,9) @@ -35192,6 +35178,14 @@ 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_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_reformat.F:123:24: 83 | call dwrite(6,unita2,9) @@ -35200,6 +35194,68 @@ 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_expander.F:63:19: + + 62 | call iread(5,version,1) + | 2 + 63 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:66:19: + + 62 | call iread(5,version,1) + | 2 +...... + 66 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:76:20: + + 75 | call iwrite(6,version,1) + | 2 + 76 | call iwrite(6,dngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:79:20: + + 75 | call iwrite(6,version,1) + | 2 +...... + 79 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:109:23: + + 64 | call dread(5,unita,9) + | 2 +...... + 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_expander.F:116:24: + + 77 | call dwrite(6,unita,9) + | 2 +...... + 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +v_wvfnc_init_input.F:154:35: + + 144 | > mt_int,1,nup)) + | 2 +...... + 154 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +v_wvfnc_init.F: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) @@ -35223,6 +35279,14 @@ 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)). +pspw_wannier_input.F:104:60: + + 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) + | 2 +...... + 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). wvfnc_convert_restricted.F:60:19: 59 | call iread(5,version,1) @@ -35285,7 +35349,6 @@ 118 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling silvestrelli_overlap.F... wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -35293,21 +35356,6 @@ 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_new.F:169:20: - - 168 | call iwrite(6,version,1) - | 2 - 169 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:172:20: - - 168 | call iwrite(6,version,1) - | 2 -...... - 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_adjust.F:166:19: 162 | call iread(5,version,1) @@ -35323,14 +35371,6 @@ 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_new.F:199:26: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_adjust.F:175:20: 171 | call iwrite(6,version,1) @@ -35339,30 +35379,6 @@ 175 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:297:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 297 | call dwrite(6,fz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:299:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 299 | call dwrite(6,fy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:301:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 301 | call dwrite(6,fx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) wvfnc_adjust.F:220:22: 162 | call iread(5,version,1) @@ -35443,117 +35459,6 @@ 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:84:19: - - 83 | call iread(5,version,1) - | 2 - 84 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:87:19: - - 83 | call iread(5,version,1) - | 2 -...... - 87 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:102:20: - - 101 | call iwrite(6,version,1) - | 2 - 102 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:105:20: - - 101 | call iwrite(6,version,1) - | 2 -...... - 105 | call iwrite(6,nne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:128:23: - - 85 | call dread(5,unita,9) - | 2 -...... - 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_ionize.F:134:26: - - 103 | call dwrite(6,unita,9) - | 2 -...... - 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -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) -Compiling silvestrelli_minimize.F... -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)). -pspw_wannier_input.F:104:60: - - 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) - | 2 -...... - 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling pspw_wannier_old.F... -Compiling silvestrelli_overlap_old.F... -Compiling silvestrelli_minimize_old.F... -Compiling pspw_wannier2.F... -Compiling pspw_translate.F... -Compiling expand_cell.F... -Compiling wvfnc_expand_cell.F... -Compiling band_reformat_c_wvfnc.F... -Compiling makenodefunctions.F... -pspw_wannier2.F:236:28: - - 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), - | 2 -...... - 236 | call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_wannier2.F:237:28: - - 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) - | 2 -...... - 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)). -expand_cell.F:51:44: - - 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) - | 2 -...... - 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -35605,6 +35510,14 @@ 113 | call psi_derivative_f(itype,gx,gy,gz,psir) | 1 Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) +pspw_wannier2.F:236:28: + + 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), + | 2 +...... + 236 | call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). makenodefunctions.F:133:28: 112 | call Pack_c_Copy(1,psiin(shift1),psir) @@ -35621,26 +35534,22 @@ 133 | call Pack_c_copy(1,psir,psiout(shift1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -silvestrelli_overlap.F: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 -silvestrelli_overlap_old.F:53:72: +pspw_wannier2.F:237:28: - 53 | psic = rgrid(1) - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:22: + 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) + | 2 +...... + 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)). +expand_cell.F:51:44: - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis - | ^ -note: 'rgrid' declared here + 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) + | 2 +...... + 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -35751,6 +35660,26 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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 silvestrelli_overlap.F:187:72: 187 | psis = rgrid(1) + n2ft3d @@ -35777,46 +35706,24 @@ Compiling cpsdv5.F... Compiling cpmdv5.F... Compiling mmsdv1.F... -cpsdv5.F:790:2: - - 790 | #warning backspace - | 1~~~~~~ -Warning: #warning backspace [-Wcpp] Compiling inner_loop_md.F... Compiling mm_loop.F... Compiling psi_lmbda.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_sic.f... Compiling psi_lmbda_paw.f... Compiling psi_lmbda2.f... +cpsdv5.F:790:2: + + 790 | #warning backspace + | 1~~~~~~ +Warning: #warning backspace [-Wcpp] Compiling psi_lmbda3.f... Compiling psi_lmbda_omp.F... 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))) - | 2 -...... - 465 | > dcpl_mb(tmp1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop_md.F:531:30: - - 461 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) - | 2 -...... - 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling pspw_et.F... +Compiling runsocket.F... +Compiling inner_loop.F... psi_lmbda3.f:179:20: 126 | > tmp(s21),n, @@ -35833,16 +35740,6 @@ 182 | > psi2(1,n1(ms)),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling runsocket.F... -Compiling inner_loop.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)). runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) @@ -35859,22 +35756,38 @@ 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(*)). -cpmdv5.F:354:50: +cpsd_input.F:136:54: - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 + 116 | > geometry_optimize) + | 2 ...... - 354 | call ycopy(2*npack1*(neq(1)+neq(2)),0.0d0,0,dcpl_mb(psi1(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpmdv5.F:412:42: + 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: - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 + 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) + | 2 ...... - 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, - | 1 + 465 | > dcpl_mb(tmp1(1)), + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +inner_loop_md.F:531:30: + + 461 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) + | 2 +...... + 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +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)). inner_loop.F:477:27: 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -35891,6 +35804,22 @@ 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)). +cpmdv5.F:354:50: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 354 | call ycopy(2*npack1*(neq(1)+neq(2)),0.0d0,0,dcpl_mb(psi1(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpmdv5.F:412:42: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_et.F:1594:41: 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) @@ -35927,19 +35856,28 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/cgsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/cgsd' Compiling cgsd_input.F... -Compiling pspw_energy.F... Compiling pspw_noit_energy.F... +Compiling pspw_energy.F... Compiling pspw_gradient.F... Compiling pspw_bq_gradient.F... Compiling pspw_stress.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 cgsdv5.F... +Compiling cgmontecarlov1.F... +Compiling cgoptimize1.F... +Compiling cgmdv5.F... +Compiling mmmdv1.F... +Compiling cgsd_noit_energy.F... +Compiling cgsd_energy.F... +Compiling cgsd_excited.F... +Compiling cgsd_oep_eigenvalues.F... +Compiling cgminimize.F... +Compiling cgminimize2.F... +Compiling cgminimizeABC.F... +Compiling bfgsminimize.F... +Compiling bfgsminimize2.F... +Compiling bfgsminimize3.F... +Compiling bfgsminimizeABC.F... +Compiling bybminimize0.F... pspw_energy.F:65:51: 49 | > runme)) @@ -35956,19 +35894,21 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling cgmontecarlov1.F... -Compiling cgsdv5.F... -Compiling cgoptimize1.F... -Compiling cgmdv5.F... -Compiling mmmdv1.F... -Compiling cgsd_noit_energy.F... -Compiling cgsd_energy.F... -Compiling cgsd_excited.F... -Compiling cgsd_oep_eigenvalues.F... -Compiling cgminimize.F... -Compiling cgminimize2.F... -Compiling cgminimizeABC.F... -Compiling bfgsminimize.F... +Compiling bybminimize.F... +Compiling bybminimize2.F... +Compiling nominimize.F... +Compiling md_energy.F... +Compiling sdminimize.F... +Compiling kp_structure.F... +Compiling pspw_director.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)). cgsdv5.F:709:25: 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -36001,6 +35941,26 @@ 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +pspw_director.F:215:34: + + 215 | common /pspw_director_lines/ lines,nlines + | 1 +Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +pspw_director.F:179:34: + + 179 | common /pspw_director_lines/ lines,nlines + | 1 +Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +pspw_director.F:154:34: + + 154 | common /pspw_director_lines/ lines,nlines + | 1 +Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +pspw_director.F:135:34: + + 135 | common /pspw_director_lines/ lines,nlines + | 1 +Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] mmmdv1.F:719:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -36025,7 +35985,6 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling bfgsminimize2.F... cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -36058,48 +36017,36 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling bfgsminimizeABC.F... -Compiling bfgsminimize3.F... -Compiling bybminimize0.F... -Compiling bybminimize.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: +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 ...... - 1056 | > 3,dipole) + 716 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1059:25: +cgoptimize1.F:719:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1059 | > 3,cdipole) + 719 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1069:25: +cgoptimize1.F:729:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1069 | > 9,stress) + 729 | > 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:732:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1072 | > 6,lstress) + 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgsd_energy.F:281:36: @@ -36118,6 +36065,14 @@ 1209 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmontecarlov1.F:769:27: + + 197 | call ycopy(30,0.0d0,0,E,1) + | 2 +...... + 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cgsd_energy.F:1547:19: 101 | call ycopy(40,0.0d0,0,E,1) @@ -36126,43 +36081,38 @@ 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 bybminimize2.F... -cgoptimize1.F:716:25: +cgmontecarlov1.F:1056:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 716 | > 3,dipole) + 1056 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:719:25: +cgmontecarlov1.F:1059:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,cdipole) + 1059 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:729:25: +cgmontecarlov1.F:1069:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 729 | > 9,stress) + 1069 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgoptimize1.F:732:25: +cgmontecarlov1.F:1072:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 732 | > 6,lstress) + 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling sdminimize.F... -Compiling nominimize.F... -Compiling md_energy.F... -Compiling kp_structure.F... bybminimize.F:270:72: 270 | deltae = Enew-Eold @@ -36173,27 +36123,6 @@ 45 | real*8 Enew,Eold,alpha | ^ note: 'enew' was declared here -Compiling pspw_director.F... -pspw_director.F:215:34: - - 215 | common /pspw_director_lines/ lines,nlines - | 1 -Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -pspw_director.F:179:34: - - 179 | common /pspw_director_lines/ lines,nlines - | 1 -Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -pspw_director.F:154:34: - - 154 | common /pspw_director_lines/ lines,nlines - | 1 -Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -pspw_director.F:135:34: - - 135 | common /pspw_director_lines/ lines,nlines - | 1 -Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] kp_structure.F:28:33: 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV @@ -36210,16 +36139,6 @@ 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here -cgoptimize1.F:429:13: - - 429 | if (opt_algorithm.eq.0) then - | ^ -Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] -cgoptimize1.F:75:27: - - 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 @@ -36230,6 +36149,16 @@ 61 | real*8 EV,EVQ,pi,rs | ^ note: 'evq' was declared here +cgoptimize1.F:429:13: + + 429 | if (opt_algorithm.eq.0) then + | ^ +Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] +cgoptimize1.F:75:27: + + 75 | integer opt_algorithm + | ^ +note: 'opt_algorithm' was declared here cgmontecarlov1.F:832:72: 832 | > dbl_mb(ion_rion_ptr())) @@ -36251,16 +36180,16 @@ Making all in analysis make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' Making all in APC -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling analysis_input.F... Compiling analysis.F... Compiling orb_pop.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling orb_pop_kawai.F... Compiling orb_pop_aorb.F... -Compiling pspw_Lubin_water_analysis.F... Compiling orb.F... +Compiling pspw_Lubin_water_analysis.F... Compiling pspw_atom_analysis.F... analysis.F:167:40: @@ -36309,7 +36238,6 @@ 62 | value = btdb_get(rtdb,'nwpw_APC:nga',mt_int,1,nga) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' pspw_APC.F:358:72: 358 | > dbl_mb(b(1)+ngs+(i-1))) @@ -36340,6 +36268,7 @@ 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 @@ -36365,6 +36294,22 @@ Compiling pspw_force_numerical.F... Compiling force_fd.F... Compiling stress_fd.F... +cell_optimize.F:44:32: + + 36 | > mt_int,1,optimize_strategy) + | 2 +...... + 44 | > mt_int,6,optimize_lattice) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cell_optimize.F:48:32: + + 36 | > mt_int,1,optimize_strategy) + | 2 +...... + 48 | > mt_dbl,6,lattice_tolerances) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cell_optimize_input.F:250:32: 244 | > mt_int,1,optimize_strategy) @@ -36389,22 +36334,16 @@ 256 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cell_optimize.F:44:32: +update_unitcell.F:31:72: - 36 | > mt_int,1,optimize_strategy) - | 2 -...... - 44 | > mt_int,6,optimize_lattice) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cell_optimize.F:48:32: + 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) + | ^ +Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] +update_unitcell.F:15:19: - 36 | > mt_int,1,optimize_strategy) - | 2 -...... - 48 | > mt_dbl,6,lattice_tolerances) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 15 | integer r1(2),nion,nionplus3 + | ^ +note: 'r1' declared here stress_fd.F:131:53: 120 | > mt_log,1,lstress_numerical)) @@ -36461,16 +36400,6 @@ 798 | call ycopy(6,all_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -update_unitcell.F:31:72: - - 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -update_unitcell.F:15:19: - - 15 | integer r1(2),nion,nionplus3 - | ^ -note: 'r1' declared here force_fd.F:47:72: 47 | > BA_alloc_get(mt_dbl,(3*nion),'r1',r1(2),r1(1)) @@ -36501,12 +36430,12 @@ 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' Compiling pspw_qmmm_input.F... -Compiling pspw_qmmm.F... make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' +Compiling pspw_qmmm.F... Compiling pspw_2qmmm.F... Compiling pspw_springs.F... pspw_qmmm_input.F:170:47: @@ -36758,6 +36687,16 @@ 187 | call ycopy(nfft3d,dbl_mb(G_indx(1)),1,dbl_mb(Gx(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ELF.F:446:72: + + 446 | tsum = tsum * dv + | ^ +Warning: 'tsum' is used uninitialized [-Wuninitialized] +ELF.F:385:27: + + 385 | real*8 summ(100),tsum,msum,x,y,z,dv,dx,dy,dz,rr,rrmin + | ^ +note: 'tsum' declared here pspw_dplot.F:698:72: 698 | call pspw_add_core_dng(1.0d0,dbl_mb(rho(1))) @@ -36829,16 +36768,6 @@ 273 | > .false.,tag) | 1 Warning: Type mismatch in argument 'psi_r' at (1); passed COMPLEX(8) to REAL(8) -ELF.F:446:72: - - 446 | tsum = tsum * dv - | ^ -Warning: 'tsum' is used uninitialized [-Wuninitialized] -ELF.F:385:27: - - 385 | real*8 summ(100),tsum,msum,x,y,z,dv,dx,dy,dz,rr,rrmin - | ^ -note: 'tsum' declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/dplot' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/dplot' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -36853,8 +36782,8 @@ Compiling lcao_wvfnc.F... Compiling wvfnc_new_lcao_density.F... Compiling lcao_write_matrix.F... -Compiling lcao_generate_smatrix.F... Compiling lcao_generate_kematrix.F... +Compiling lcao_generate_smatrix.F... Compiling lcao_generate_vlmatrix.F... Compiling lcao_generate_vnlmatrix.F... Compiling lcao_generate_vhxcmatrix.F... @@ -37295,9 +37224,9 @@ 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_double_factorial.F... Compiling paw_gamma_function.F... Compiling paw_hypergeom1F1.F... -Compiling paw_double_factorial.F... paw_hypergeom1F1.F:12:48: 12 | DOUBLE PRECISION FUNCTION PAW_HYPERGEOM1F1 (N, L, Z) @@ -37725,8 +37654,8 @@ Compiling paw_psi2.F... Compiling paw_psi_new.F... Compiling paw_psi_H.F... -Compiling paw_electron.F... Compiling paw_geodesic.F... +Compiling paw_electron.F... paw_psi.F:167:22: 167 | call ycopy(8*nn,0.0d0,0,tmp,1) @@ -37965,11 +37894,11 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/cpsd' Compiling paw_sd.F... -Compiling paw_inner_loop.F... Compiling paw_cpmd.F... +Compiling paw_inner_loop.F... Compiling paw_inner_loop_md.F... -Compiling paw_output.F... Compiling psi_marat_write.F... +Compiling paw_output.F... paw_inner_loop.F:327:32: 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) @@ -38026,22 +37955,6 @@ 411 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:603:41: - - 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 - | 2 -...... - 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:675:25: - - 376 | > dcpl_mb(dng(1)), - | 2 -...... - 675 | > dn_cmp_smooth, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop_md.F:331:32: 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) @@ -38058,6 +37971,22 @@ 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:603:41: + + 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 + | 2 +...... + 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw_inner_loop.F:675:25: + + 376 | > dcpl_mb(dng(1)), + | 2 +...... + 675 | > dn_cmp_smooth, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop_md.F:356:44: 307 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) @@ -38309,12 +38238,12 @@ 282 | value = rtdb_put(rtdb,'band:fake_mass',mt_dbl,1,fake_mass) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/minimizer' Compiling task_band.F... +Compiling band_energy.F... Compiling band_noit_energy.F... Compiling band_gradient.F... Compiling band_stress.F... -Compiling band_energy.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/minimizer' band_energy.F:69:51: 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) @@ -38343,9 +38272,11 @@ Compiling c_cgminimizeABC.F... Compiling c_bfgsminimize.F... Compiling c_bfgsminimizeABC.F... +Compiling c_bybminimize0.F... Compiling c_bybminimize.F... Compiling c_bybminimize2.F... -Compiling c_bybminimize0.F... +Compiling c_sdminimize.F... +Compiling c_nominimize.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) @@ -38354,8 +38285,6 @@ 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_sdminimize.F... -Compiling c_nominimize.F... c_bybminimize2.F:318:20: 283 | > dbl_mb(rho_in(1)),1, @@ -38420,8 +38349,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/structure' Compiling band_structure.F... Compiling band_interpolate_structure.F... -Compiling band_fft_structure.F... Compiling band_kp_structure.F... +Compiling band_fft_structure.F... band_structure.F:693:38: 567 | > isize,dbl_mb(eigs_dos(1)))) then @@ -38430,36 +38359,36 @@ 693 | > mt_int,1,norbs_dos)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -band_kp_structure.F:23:33: +band_interpolate_structure.F:22:33: - 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV + 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV | ^ Warning: 'kold[2]' may be used uninitialized [-Wmaybe-uninitialized] -band_kp_structure.F:23:33: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] -band_kp_structure.F:190:72: +band_interpolate_structure.F:22:33: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] +band_interpolate_structure.F:262:72: - 190 | dist = (kv(1)-kold(1))**2 + 262 | dist = (kv(1)-kold(1))**2 | ^ Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] -band_kp_structure.F:23:33: +band_interpolate_structure.F:22:33: - 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV + 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here -band_interpolate_structure.F:22:33: +band_kp_structure.F:23:33: - 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV + 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ Warning: 'kold[2]' may be used uninitialized [-Wmaybe-uninitialized] -band_interpolate_structure.F:22:33: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] -band_interpolate_structure.F:262:72: +band_kp_structure.F:23:33: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] +band_kp_structure.F:190:72: - 262 | dist = (kv(1)-kold(1))**2 + 190 | dist = (kv(1)-kold(1))**2 | ^ Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] -band_interpolate_structure.F:22:33: +band_kp_structure.F:23:33: - 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV + 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here band_structure.F:60:37: @@ -38731,12 +38660,25 @@ Compiling integrate_kbpp_band_nonlocal_new.F... Compiling cpsp_stress_formatter_auto.F... Compiling kbpp_band_stress.F... -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... Compiling HGH_band_local.F... +Compiling HGH_band_nonlocal.F... +Compiling Tesseral_band.F... +Compiling Spherical_band.F... +Compiling hghpp_band.F... +Compiling rkbpp_band.F... +Compiling kbpp_e_band.F... +Compiling integrate_kbpp_e_band_nonlocal.F... +Compiling integrate_kbpp_e_band_nonlocal_new.F... +Compiling integrate_kbpp_e_band_local.F... +Compiling integrate_kbpp_e_band_local_new.F... +Compiling integrate_kbpp_e_band_ray.F... +Compiling kbpp_e_band_stress.F... +Compiling integrate_kbpp_e_band_stress_local.F... kbpp_band_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -38768,29 +38710,7 @@ 246 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_band_stress.F:106:27: - - 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 105 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 106 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbpp_band_stress.F:110:27: - - 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 110 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_stress.F:316:23: - - 315 | call iwrite(2,version,1) - | 2 - 316 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbpp_e_band_stress_local_new.F... kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -38798,6 +38718,7 @@ 113 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling integrate_kbpp_e_band_stress_ray.F... kbpp_band.F:368:23: 366 | call iwrite(2,psp_type,1) @@ -38830,12 +38751,31 @@ 388 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling HGH_band_nonlocal.F... -Compiling Tesseral_band.F... -Compiling Spherical_band.F... -Compiling hghpp_band.F... -Compiling rkbpp_band.F... -Compiling kbpp_e_band.F... +Compiling integrate_kbpp_e_band_stress_nonlocal.F... +kbpp_band_stress.F:106:27: + + 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 105 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 106 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +kbpp_band_stress.F:110:27: + + 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 110 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_band_stress.F:316:23: + + 315 | call iwrite(2,version,1) + | 2 + 316 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -38884,6 +38824,77 @@ 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) +kbpp_e_band_stress.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) +kbpp_e_band_stress.F:118:49: + + 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 118 | 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_stress.F:336:23: + + 335 | call iwrite(2,version,1) + | 2 + 336 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -38947,58 +38958,6 @@ 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling integrate_kbpp_e_band_nonlocal.F... -Compiling integrate_kbpp_e_band_nonlocal_new.F... -Compiling integrate_kbpp_e_band_local.F... -kbpp_e_band.F:125:48: - - 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:126:49: - - 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:386:23: - - 384 | call iwrite(2,psp_type,1) - | 2 - 385 | call iwrite(2,version,1) - 386 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:389:23: - - 387 | call dwrite(2,unita,9) - | 2 - 388 | call cwrite(2,atom,2) - 389 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:390:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 390 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:405:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 405 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_e_band_local_new.F... rkbpp_band.F:854:72: 854 | return @@ -39019,36 +38978,6 @@ 791 | real*8 function sjx(x,l,cosx,sinx) | ^ note: '__result_sjx' was declared here -Compiling integrate_kbpp_e_band_ray.F... -Compiling kbpp_e_band_stress.F... -Compiling integrate_kbpp_e_band_stress_local.F... -Compiling integrate_kbpp_e_band_stress_local_new.F... -Compiling integrate_kbpp_e_band_stress_ray.F... -kbpp_e_band_stress.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) -kbpp_e_band_stress.F:118:49: - - 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 118 | 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_stress.F:336:23: - - 335 | call iwrite(2,version,1) - | 2 - 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_nonlocal.F... -Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/kbpp' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/kbpp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.lock @@ -39065,6 +38994,91 @@ Compiling c_wvfnc_adjust.F... Compiling c_v_wvfnc_new.F... Compiling pspw_reformat_c_wvfnc.F... +c_wvfnc_expander.F:58:19: + + 57 | call iread(5,version,1) + | 2 + 58 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_expander.F:66:19: + + 57 | call iread(5,version,1) + | 2 +...... + 66 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_expander.F:79:20: + + 78 | call iwrite(6,version,1) + | 2 + 79 | call iwrite(6,dngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_expander.F:82:20: + + 78 | call iwrite(6,version,1) + | 2 +...... + 82 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_expander.F:111:23: + + 59 | call dread(5,unita,9) + | 2 +...... + 111 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_expander.F:118:24: + + 80 | call dwrite(6,unita,9) + | 2 +...... + 118 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_expander.F:127:23: + + 59 | call dread(5,unita,9) + | 2 +...... + 127 | call dread(5,rx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_expander.F:128:24: + + 80 | call dwrite(6,unita,9) + | 2 +...... + 128 | call dwrite(6,rx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_v_wvfnc_new.F:56:20: + + 55 | call iwrite(6,version,1) + | 2 + 56 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_v_wvfnc_new.F:64:20: + + 55 | call iwrite(6,version,1) + | 2 +...... + 64 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_v_wvfnc_new.F:74:24: + + 57 | call dwrite(6,unita,9) + | 2 +...... + 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_new.F:188:20: 187 | call iwrite(6,version,1) @@ -39222,68 +39236,6 @@ 368 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_expander.F:58:19: - - 57 | call iread(5,version,1) - | 2 - 58 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_expander.F:66:19: - - 57 | call iread(5,version,1) - | 2 -...... - 66 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_expander.F:79:20: - - 78 | call iwrite(6,version,1) - | 2 - 79 | call iwrite(6,dngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_expander.F:82:20: - - 78 | call iwrite(6,version,1) - | 2 -...... - 82 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_expander.F:111:23: - - 59 | call dread(5,unita,9) - | 2 -...... - 111 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_expander.F:118:24: - - 80 | call dwrite(6,unita,9) - | 2 -...... - 118 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_expander.F:127:23: - - 59 | call dread(5,unita,9) - | 2 -...... - 127 | call dread(5,rx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_expander.F:128:24: - - 80 | call dwrite(6,unita,9) - | 2 -...... - 128 | call dwrite(6,rx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_adjust.F:169:19: 168 | call iread(5,version,1) @@ -39378,29 +39330,6 @@ 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_v_wvfnc_new.F:56:20: - - 55 | call iwrite(6,version,1) - | 2 - 56 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:64:20: - - 55 | call iwrite(6,version,1) - | 2 -...... - 64 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:74:24: - - 57 | call dwrite(6,unita,9) - | 2 -...... - 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/makepsi' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/makepsi' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.lock @@ -39435,14 +39364,6 @@ 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_semicore.F:459:32: - - 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) - | 2 -...... - 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:542:22: 335 | > orb2, npack1) @@ -39475,6 +39396,14 @@ 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) @@ -40052,9 +39981,26 @@ Compiling cpsi_new.F... Compiling v_cpsi_new.F... Compiling v_cpsi_read.F... -Compiling c_rho_symmetrizer.F... Compiling v_cpsi_write.F... +Compiling c_rho_symmetrizer.F... Compiling cpsi_printeigall.F... +cpsi_lmbda2.F:79:72: + + 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) + | 1 +Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) +cpsi_lmbda2.F:85:72: + + 85 | > failed) + | 1 +Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) +crho_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) crho_read.F:87:25: 86 | call iread(5,version,1) @@ -40070,6 +40016,21 @@ 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) +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) @@ -40109,16 +40070,22 @@ 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)). -cpsi_lmbda2.F:79:72: +BGrsm.F:113:34: - 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) - | 1 -Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -cpsi_lmbda2.F:85:72: + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +BGrsm.F:138:23: - 85 | > failed) - | 1 -Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 138 | call ycopy(nsize,A,1,C,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_write.F:108:26: 107 | call iwrite(6,version,1) @@ -40198,28 +40165,6 @@ 598 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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) -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) cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -40323,22 +40268,6 @@ 668 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -BGrsm.F:113:34: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -BGrsm.F:138:23: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 138 | call ycopy(nsize,A,1,C,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -40841,9 +40770,9 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' Compiling band_analysis.F... Compiling orb_pop_borb.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' band_analysis.F:161:40: 138 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then @@ -40868,8 +40797,6 @@ 333 | call K1dB_Vector_SumAll(2*36*nion*nemax,dcpl_mb(a(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling band_APC.F... -Compiling band_atom_Efield.F... band_analysis.F:341:63: 341 | WRITE(luout,1510) N,SPN(SPIN),dbl_mb(sum_shift+N-1), @@ -40880,6 +40807,8 @@ 52 | integer A_shift,sum_shift,psi_shift,eig_shift | ^ note: 'sum_shift' was declared here +Compiling band_APC.F... +Compiling band_atom_Efield.F... band_APC.F:55:52: 51 | if (.not.btdb_get(rtdb,'nwpw:APC',mt_log,1,doapc)) @@ -40890,13 +40819,13 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/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 /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.a make[7]: Leaving 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/APC' +make[6]: Leaving 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' 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_analysis.o orb_pop_borb.o @@ -40917,8 +40846,8 @@ 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... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' +Compiling task_ofpw.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' Compiling ofpw_minimizer.F... Compiling ofpw_cgsd_energy.F... @@ -41257,8 +41186,8 @@ Compiling scffti.F... Compiling dcftb1.F... Compiling scftb1.F... -Compiling dcftf1.F... Compiling scftf1.F... +Compiling dcftf1.F... Compiling dcfti1.F... Compiling scfti1.F... Compiling dpssb.F... @@ -41269,6 +41198,13 @@ Compiling spssb3.F... Compiling dpssb4.F... Compiling spssb4.F... +Compiling dpssb5.F... +Compiling spssb5.F... +Compiling dpssf.F... +Compiling spssf.F... +Compiling dpssf2.F... +Compiling dpssf3.F... +Compiling spssf2.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -41285,6 +41221,39 @@ 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssf3.F... +dpssb3.F:46:41: + + 33 | do 103 i=2,ido,2 + | 2 +...... + 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssb3.F:47:43: + + 33 | do 103 i=2,ido,2 + | 2 +...... + 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssb3.F:48:41: + + 33 | do 103 i=2,ido,2 + | 2 +...... + 48 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssb3.F:49:43: + + 33 | do 103 i=2,ido,2 + | 2 +...... + 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -41333,60 +41302,26 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -scfti1.F:14:72: - - 14 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -scfti1.F:12:10: - - 12 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here -dcfti1.F:19:72: - - 19 | if (j.gt.4) ntry = ntry + 2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -dcfti1.F:18:22: - - 18 | if (j.le.4) ntry = ntryh(j) - | ^ -note: 'ntry' was declared here -Compiling dpssb5.F... -Compiling spssb5.F... -dpssb3.F:46:41: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:47:43: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:48:41: +Compiling dpssf4.F... +dpssf2.F:25:41: - 33 | do 103 i=2,ido,2 + 20 | do 103 i=2,ido,2 | 2 ...... - 48 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 + 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:49:43: +dpssf2.F:26:43: - 33 | do 103 i=2,ido,2 + 20 | do 103 i=2,ido,2 | 2 ...... - 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 + 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 spssf4.F... +Compiling dpssf5.F... +Compiling spssf5.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -41395,6 +41330,7 @@ 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling srfftb.F... dpssb5.F:82:41: 54 | do 103 i=2,ido,2 @@ -41435,7 +41371,6 @@ 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssf.F... dpssb5.F:87:43: 54 | do 103 i=2,ido,2 @@ -41452,27 +41387,9 @@ 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 spssf.F... -Compiling dpssf2.F... -Compiling spssf2.F... -Compiling dpssf3.F... -Compiling spssf3.F... -dpssf2.F:25:41: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf2.F:26:43: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling drfftf.F... +Compiling drfftb.F... +Compiling srfftf.F... dpssf3.F:44:41: 31 | do 103 i=2,ido,2 @@ -41505,137 +41422,158 @@ 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssf4.F... -Compiling dpssf5.F... -Compiling spssf4.F... -Compiling spssf5.F... -dpssf4.F:51:43: +Compiling drffti.F... +Compiling srffti.F... +Compiling drftb1.F... +scfti1.F:14:72: - 34 | do 103 i=2,ido,2 + 14 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +scfti1.F:12:10: + + 12 | 102 ntry = ntryh(j) + | ^ +note: 'ntry' was declared here +dpssf5.F:76:43: + + 49 | do 103 i=2,ido,2 | 2 ...... - 51 | ch(i-1,k,2) = wa1(i-1)*cr2+wa1(i)*ci2 + 76 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:52:41: +dpssf5.F:77:41: - 34 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 52 | ch(i,k,2) = wa1(i-1)*ci2-wa1(i)*cr2 + 77 | 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) -dpssf4.F:53:43: +dpssf5.F:78:43: - 34 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 53 | ch(i-1,k,3) = wa2(i-1)*cr3+wa2(i)*ci3 + 78 | 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) -dpssf4.F:54:41: +dpssf5.F:79:41: - 34 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 + 79 | 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) -dpssf4.F:55:43: +dpssf5.F:80:43: - 34 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 55 | ch(i-1,k,4) = wa3(i-1)*cr4+wa3(i)*ci4 + 80 | ch(i-1,k,4) = wa3(i-1)*dr4+wa3(i)*di4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:56:41: +dpssf5.F:81:41: - 34 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 + 81 | ch(i,k,4) = wa3(i-1)*di4-wa3(i)*dr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:76:43: +dpssf5.F:82:43: 49 | do 103 i=2,ido,2 | 2 ...... - 76 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 + 82 | ch(i-1,k,5) = wa4(i-1)*dr5+wa4(i)*di5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:77:41: +dpssf5.F:83:41: 49 | do 103 i=2,ido,2 | 2 ...... - 77 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 + 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) -dpssf5.F:78:43: +dpssf4.F:51:43: - 49 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 78 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 + 51 | ch(i-1,k,2) = wa1(i-1)*cr2+wa1(i)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:79:41: +dpssf4.F:52:41: - 49 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 79 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 + 52 | ch(i,k,2) = wa1(i-1)*ci2-wa1(i)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:80:43: +dpssf4.F:53:43: - 49 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 80 | ch(i-1,k,4) = wa3(i-1)*dr4+wa3(i)*di4 + 53 | ch(i-1,k,3) = wa2(i-1)*cr3+wa2(i)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:81:41: +dpssf4.F:54:41: - 49 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 81 | ch(i,k,4) = wa3(i-1)*di4-wa3(i)*dr4 + 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:82:43: +dpssf4.F:55:43: - 49 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 82 | ch(i-1,k,5) = wa4(i-1)*dr5+wa4(i)*di5 + 55 | ch(i-1,k,4) = wa3(i-1)*cr4+wa3(i)*ci4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:83:41: +dpssf4.F:56:41: - 49 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 83 | ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5 + 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 drfftb.F... -Compiling srfftb.F... -Compiling drfftf.F... -Compiling srfftf.F... -Compiling drffti.F... -Compiling srffti.F... -Compiling drftb1.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 srftb1.F... Compiling drftf1.F... Compiling srftf1.F... Compiling drfti1.F... -Compiling srfti1.F... Compiling dradb2.F... -Compiling dradb3.F... Compiling sradb2.F... +Compiling srfti1.F... +Compiling dradb3.F... +Compiling sradb3.F... +Compiling dradb4.F... +Compiling sradb4.F... +Compiling dradb5.F... +Compiling sradb5.F... +Compiling dradbg.F... +Compiling sradbg.F... +Compiling dradf2.F... +Compiling sradf2.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -41652,6 +41590,7 @@ 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradf3.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -41684,72 +41623,7 @@ 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradb3.F... -Compiling dradb4.F... -Compiling sradb4.F... -dradb4.F:54:44: - - 37 | do i = 1, ((ido - 1)/2) - | 2 -...... - 54 | ch(i*2,k,2) = wa1(i*2-1)*cr2 - wa1(i*2)*ci2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:55:46: - - 37 | do i = 1, ((ido - 1)/2) - | 2 -...... - 55 | ch(1+i*2,k,2) = wa1(i*2-1)*ci2 + wa1(i*2)*cr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:56:44: - - 37 | do i = 1, ((ido - 1)/2) - | 2 -...... - 56 | ch(i*2,k,3) = wa2(i*2-1)*cr3 - wa2(i*2)*ci3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:57:46: - - 37 | do i = 1, ((ido - 1)/2) - | 2 -...... - 57 | ch(1+i*2,k,3) = wa2(i*2-1)*ci3 + wa2(i*2)*cr3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:58:44: - - 37 | do i = 1, ((ido - 1)/2) - | 2 -...... - 58 | ch(i*2,k,4) = wa3(i*2-1)*cr4 - wa3(i*2)*ci4 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradb5.F... -dradb4.F:59:46: - - 37 | do i = 1, ((ido - 1)/2) - | 2 -...... - 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) -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 sradb5.F... -Compiling dradbg.F... -Compiling sradbg.F... -Compiling dradf2.F... +Compiling sradf3.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -41814,11 +41688,9 @@ 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf2.F... -Compiling dradf3.F... -Compiling sradf3.F... -Compiling sradf4.F... Compiling dradf4.F... +Compiling sradf4.F... +Compiling dradf5.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -41834,7 +41706,57 @@ 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 dradf5.F... +Compiling sradf5.F... +dradb4.F:54:44: + + 37 | do i = 1, ((ido - 1)/2) + | 2 +...... + 54 | ch(i*2,k,2) = wa1(i*2-1)*cr2 - wa1(i*2)*ci2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradb4.F:55:46: + + 37 | do i = 1, ((ido - 1)/2) + | 2 +...... + 55 | ch(1+i*2,k,2) = wa1(i*2-1)*ci2 + wa1(i*2)*cr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradb4.F:56:44: + + 37 | do i = 1, ((ido - 1)/2) + | 2 +...... + 56 | ch(i*2,k,3) = wa2(i*2-1)*cr3 - wa2(i*2)*ci3 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradb4.F:57:46: + + 37 | do i = 1, ((ido - 1)/2) + | 2 +...... + 57 | ch(1+i*2,k,3) = wa2(i*2-1)*ci3 + wa2(i*2)*cr3 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradb4.F:58:44: + + 37 | do i = 1, ((ido - 1)/2) + | 2 +...... + 58 | ch(i*2,k,4) = wa3(i*2-1)*cr4 - wa3(i*2)*ci4 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradb4.F:59:46: + + 37 | do i = 1, ((ido - 1)/2) + | 2 +...... + 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 sradfg.F... +Compiling dradfg.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -41866,7 +41788,16 @@ 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf5.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 dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -41874,6 +41805,13 @@ 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) +dradf5.F:41:44: + + 40 | 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 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf4.F:37:46: 35 | do i = 1, ((ido - 1)/2) @@ -41914,13 +41852,6 @@ 41 | ci4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf5.F:41:44: - - 40 | 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 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:42:46: 40 | do i = 1, ((ido - 1)/2) @@ -41977,8 +41908,6 @@ 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 dradfg.F... -Compiling sradfg.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/fftpack' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/fftpack' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpfft.lock @@ -42003,14 +41932,14 @@ Compiling igdiff.F... Compiling lstcnt.F... Compiling lstind.F... -Compiling pfft.F... Compiling pfft3d.F... +Compiling pfft.F... Compiling prfft3.F... Compiling prfft.F... -Compiling chk3d.F... Compiling prffti.F... -Compiling mfftr1.F... +Compiling chk3d.F... Compiling mfftc1.F... +Compiling mfftr1.F... Compiling mcfftr.F... Compiling mrfftr.F... Compiling pfft1i.F... @@ -42086,6 +42015,17 @@ Compiling ana_rmsdev.F... 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... +Compiling ana_wthdr.F... +Compiling ana_wrtpdb.F... +Compiling ana_wrtxyz.F... +Compiling ana_covar.F... +Compiling ana_xaver.F... +Compiling analyz.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -42101,26 +42041,6 @@ 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_sizref.F... -ana_pltgrd.F:159:29: - - 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) - | 2 - 158 | call ga_brdcst(mag_d02,xmin,3*ma_sizeof(mt_dbl,1,mt_byte),0) - 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling ana_tag.F... -ana_report.F:135:58: - - 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) - | ^ -Warning: 'timf' may be used uninitialized [-Wmaybe-uninitialized] -ana_report.F:71:40: - - 71 | real*8 ctime,ptime,dtime,timi,timf - | ^ -note: 'timf' was declared here ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -42128,8 +42048,13 @@ 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_task.F... -Compiling ana_torsion.F... +ana_tag.F:124:29: + + 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) + | 2 + 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(*)). ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) @@ -42138,20 +42063,24 @@ 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -ana_tag.F:124:29: +ana_report.F:135:58: - 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) + 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) + | ^ +Warning: 'timf' may be used uninitialized [-Wmaybe-uninitialized] +ana_report.F:71:40: + + 71 | real*8 ctime,ptime,dtime,timi,timf + | ^ +note: 'timf' was declared here +ana_pltgrd.F:159:29: + + 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 2 - 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) + 158 | call ga_brdcst(mag_d02,xmin,3*ma_sizeof(mt_dbl,1,mt_byte),0) + 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -Compiling ana_wtfram.F... -Compiling ana_wthdr.F... -Compiling ana_wrtpdb.F... -Compiling ana_wrtxyz.F... -Compiling ana_xaver.F... -Compiling ana_covar.F... -Compiling analyz.F... +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). ana_task.F:1004:72: 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) @@ -42204,8 +42133,8 @@ Compiling nwmd.F... Compiling md_start.F... Compiling md_input.F... -Compiling md_main.F... Compiling md_finish.F... +Compiling md_main.F... Compiling prp_init.F... Compiling prp_main.F... md_input.F:1849:52: @@ -42405,21 +42334,22 @@ Compiling cf_fp.F... Compiling cf_f.F... Compiling cf_finish.F... -Compiling cf_forcep.F... Compiling cf_forces.F... -Compiling cf_induce.F... +Compiling cf_forcep.F... Compiling cf_hopping.F... +Compiling cf_induce.F... Compiling cf_init.F... Compiling cf_list.F... Compiling cf_main.F... -Compiling cf_pairs.F... Compiling cf_pbc.F... +Compiling cf_pairs.F... Compiling cf_rdgeom.F... -Compiling cf_shake.F... Compiling cf_grid.F... +Compiling cf_shake.F... Compiling cf_rdtop.F... -Compiling pme_init.F... Compiling cf_uhop.F... +Compiling pme_init.F... +Compiling pme_grid.F... Compiling pme_fft.F... cf_rdgeom.F:162:28: @@ -42429,7 +42359,6 @@ 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 pme_grid.F... cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) @@ -42870,29 +42799,21 @@ Compiling drdy_synch.F... Compiling read_drdy_rtdb.F... Compiling rgener.F... -Compiling rstat.F... Compiling ratoms.F... +Compiling rstat.F... Compiling rpath.F... Compiling rgeom.F... Compiling rgsad.F... Compiling rphwrt.F... -Compiling drdy_sort.F... Compiling react.F... +Compiling drdy_sort.F... Compiling potset_nwchem.F... Compiling trans.F... -Compiling drdy_center.F... Compiling tranf.F... -Compiling rotx.F... +Compiling drdy_center.F... Compiling moiten.F... +Compiling rotx.F... Compiling pot2.F... -drdy_input.F:113:55: - - 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) - | 2 -...... - 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 rotmat.F... Compiling rotg.F... Compiling rotf.F... @@ -42911,16 +42832,16 @@ Compiling euler.F... Compiling pmlqa.F... Compiling dsdt.F... -Compiling pmcube.F... Compiling rsp.F... -Compiling fdiag.F... -Compiling potsp.F... -Compiling projct.F... -Compiling pythag.F... -Compiling getstr.F... -Compiling io.F... -Compiling sumout.F... -Compiling wfiles.F... +Compiling pmcube.F... +drdy_input.F:113:55: + + 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) + | 2 +...... + 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)). drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) @@ -42929,6 +42850,14 @@ 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 fdiag.F... +Compiling potsp.F... +Compiling projct.F... +Compiling pythag.F... +Compiling getstr.F... +Compiling io.F... +Compiling sumout.F... +Compiling wfiles.F... Compiling nwc_gen.F... nwc_gen.F:78:59: @@ -43044,6 +42973,10 @@ Compiling qmmm_output.F... Compiling mm_utils.F... Compiling qmmm_input.F... +Compiling qmmm_pes.F... +Compiling qmmm_property.F... +Compiling task_qmmm_fep.F... +Compiling task_qmmm_abc.F... qmmm_lbfgsb.F:112:56: 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) @@ -43052,11 +42985,6 @@ 112 | if (.not. rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_lbfgsb.F:322:72: - - 322 | + call errquit( pname//'Failed to deallocate memory') - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) qmmm_main.F:72:54: 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -43065,7 +42993,32 @@ 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling qmmm_pes.F... +qmmm_lbfgsb.F:322:72: + + 322 | + call errquit( pname//'Failed to deallocate memory') + | 1 +Warning: Missing actual argument for argument '_formal_6' at (1) +qmmm_input.F:550:44: + + 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) + | 1 +...... + 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmmm_input.F:627:28: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +...... + 831 | 998 call errquit(pname//'no token found '//token,0, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(8)). +qmmm_input.F:627:72: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +Warning: More actual than formal arguments in procedure call at (1) qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -43074,6 +43027,14 @@ 66 | > mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmmm_pes.F:112:28: + + 104 | + 1,ncycles)) + | 2 +...... + 112 | + 2,rb)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -43095,28 +43056,22 @@ 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmmm_property.F... -qmmm_input.F:550:44: +qmmm_output.F:70:43: - 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) - | 1 + 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 ...... - 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmmm_input.F:627:28: + 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_check_forces.F:100:56: - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 + 47 | > mt_int,1,nregion)) + | 2 ...... - 831 | 998 call errquit(pname//'no token found '//token,0, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(8)). -qmmm_input.F:627:72: - - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) + 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) @@ -43133,32 +43088,38 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling task_qmmm_fep.F... -qmmm_pes.F:112:28: +task_qmmm_fep.F:1000:58: - 104 | + 1,ncycles)) - | 2 + 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) + | 2 ...... - 112 | + 2,rb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_output.F:70:43: + 1000 | if (.not.rtdb_get(rtdb,"qmmm:trajectory_n",mt_int,3,trn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +task_qmmm_fep.F:326:56: - 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 + 326 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) 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 task_qmmm_abc.F... -qmmm_check_forces.F:100:56: + 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:60:32: - 47 | > mt_int,1,nregion)) - | 2 + 60 | > mt_int,1,nregion)) + | 1 ...... - 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) + 1039 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_fep.F:147:56: + + 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +...... + 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_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -43183,32 +43144,26 @@ 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_esp.F:182:36: +task_qmmm_fep.F:828:72: - 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: + 828 | tsum = taver*ns + | ^ +Warning: 'taver' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_fep.F:791:28: - 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) - | 2 -...... - 605 | > mt_dbl,n,dbl_mb(i_epot))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -qmmm_utils.F:105:72: + 791 | double precision taver + | ^ +note: 'taver' was declared here +task_qmmm_fep.F:903:72: - 105 | do i=1,im + 903 | de(n) = -kb_au*tav*log(fsum(n)/(in+nf0)) | ^ -Warning: 'im' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_utils.F:101:16: +Warning: 'nf0' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_fep.F:786:23: - 101 | integer im - | ^ -note: 'im' was declared here + 786 | integer in,nf,nf0 + | ^ +note: 'nf0' was declared here task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -43233,6 +43188,40 @@ 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmmm_utils.F:105:72: + + 105 | do i=1,im + | ^ +Warning: 'im' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_utils.F:101:16: + + 101 | integer im + | ^ +note: 'im' was declared here +task_qmmm_abc.F:355:34: + + 250 | > mt_dbl,1,eref)) then + | 2 +...... + 355 | $ mt_log,1,oesp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_qmmm_abc.F:369:62: + + 268 | > mt_dbl,1,eref)) + | 2 +...... + 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_qmmm_abc.F:119:11: + + 119 | > fn, + | 1 +...... + 295 | call ga_brdcst(msg_qmmm_misc,ostatus, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -43301,14 +43290,6 @@ 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_cons.F:230:28: - - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 -...... - 230 | + mt_int,nr,int_mb(i_ires))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -43404,38 +43385,6 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -task_qmmm_fep.F:1000:58: - - 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) - | 2 -...... - 1000 | if (.not.rtdb_get(rtdb,"qmmm:trajectory_n",mt_int,3,trn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_fep.F:326:56: - - 326 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then - | 1 -...... - 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:60:32: - - 60 | > mt_int,1,nregion)) - | 1 -...... - 1039 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_fep.F:147:56: - - 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then - | 1 -...... - 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) task_qmmm_energy.F:1051:32: 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) @@ -43452,49 +43401,29 @@ 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_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: +qmmm_esp.F:182:36: - 250 | > mt_dbl,1,eref)) then - | 2 + 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) + | 2 ...... - 355 | $ mt_log,1,oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:369:62: + 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: - 268 | > mt_dbl,1,eref)) - | 2 + 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) + | 2 ...... - 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:119:11: + 605 | > mt_dbl,n,dbl_mb(i_epot))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +qmmm_cons.F:230:28: - 119 | > fn, - | 1 + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 ...... - 295 | call ga_brdcst(msg_qmmm_misc,ostatus, - | 2 + 230 | + mt_int,nr,int_mb(i_ires))) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmmm_geom.F:703:28: @@ -43603,6 +43532,22 @@ Compiling qmd_nucl_pos.F... Compiling qmd_nucl_vel.F... Compiling qmd_read_rst.F... +Compiling qmd_gamdev.F... +Compiling qmd_sumno.F... +Compiling qmd_fix_momentum.F... +Compiling qmd_freeze_inactive.F... +Compiling qmd_cavity.F... +Compiling qmd_coup.F... +Compiling qmd_move_civecs.F... +Compiling qmd_energy.F... +Compiling qmd_elec_prop.F... +Compiling qmd_tdks_enmo.F... +Compiling qmd_tddft_enmo.F... +Compiling qmd_namd_init.F... +Compiling qmd_namd_input.F... +Compiling qmd_set_den.F... +Compiling qmd_coords_vels.F... +Compiling qmd_civecs_read.F... qmd_gradient.F:43:51: 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) @@ -43611,16 +43556,16 @@ 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling qmd_gamdev.F... -Compiling qmd_sumno.F... -qmd_driver.F:135:55: +Compiling qmd_property.F... +Compiling qmd_ext.F... +qmd_init.F:86:55: - 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) - | 2 + 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 ...... - 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) + 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) (REAL(8)/LOGICAL(8)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmd_main.F:109:52: 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) @@ -43629,46 +43574,14 @@ 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_fix_momentum.F... -Compiling qmd_freeze_inactive.F... -Compiling qmd_cavity.F... -Compiling qmd_energy.F... -Compiling qmd_coup.F... -qmd_init.F:86:55: - - 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling qmd_move_civecs.F... -qmd_input.F:67:55: +qmd_driver.F:135:55: - 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) - | 2 + 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) + | 2 ...... - 67 | if (.not.rtdb_put(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + 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) (INTEGER(8)/REAL(8)). -qmd_input.F:406:52: - - 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then - | 2 -...... - 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_elec_prop.F... -Compiling qmd_tdks_enmo.F... -Compiling qmd_tddft_enmo.F... -Compiling qmd_namd_init.F... -Compiling qmd_namd_input.F... -Compiling qmd_set_den.F... -Compiling qmd_coords_vels.F... -Compiling qmd_civecs_read.F... -Compiling qmd_property.F... -Compiling qmd_ext.F... +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -43685,6 +43598,22 @@ 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_input.F:67:55: + + 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) + | 2 +...... + 67 | if (.not.rtdb_put(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmd_input.F:406:52: + + 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then + | 2 +...... + 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmd_namd_input.F:46:52: 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -43964,6 +43893,22 @@ 890 | if (.not.rtdb_put(rtdb,'tce:qrot',mt_dbl,anumrot,arot)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +tce_energy.F:605:15: + + 594 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then + | 2 +...... + 605 | 1 read_integrals)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +tce_energy.F:612:17: + + 596 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) + | 2 +...... + 612 | 1 read_integrals)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' Compiling tce_tile.F... Compiling tce_ao1e.F... @@ -43983,26 +43928,31 @@ Compiling sf_test.F... Compiling hbar.F... Compiling tce_mo2e.F... -tce_energy.F:605:15: - - 594 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then - | 2 -...... - 605 | 1 read_integrals)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -tce_energy.F:612:17: - - 596 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) - | 2 -...... - 612 | 1 read_integrals)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling tce_mo2e_offset.F... Compiling tce_mo1e_offset.F... +Compiling tce_mo2e_offset.F... Compiling tce_e_offset.F... +Compiling tce_guess_t2.F... +Compiling tce_zero.F... Compiling tce_guess_t1.F... +Compiling tce_print_x1.F... +Compiling tce_print_x2.F... +Compiling tce_residual_t2.F... +Compiling tce_residual_t1.F... +Compiling tce_residual_t3.F... +Compiling tce_residual_t4.F... +Compiling ma_pack.F... +Compiling sf_print.F... +Compiling ma_print_compact.F... +Compiling ma_scale.F... +Compiling ddotfile.F... +Compiling copyfile.F... +Compiling daxfile.F... +Compiling daxpyfile.F... +Compiling dscalfile.F... +Compiling tce_aod1.F... +Compiling tce_nud1.F... +Compiling tce_mod1.F... +Compiling tce_mod1_offset.F... put_block.F:64:72: 64 | filename = filenames(j) @@ -44013,12 +43963,8 @@ 21 | integer i,j | ^ note: 'j' was declared here -Compiling tce_guess_t2.F... -get_block.F:21:17: - - 21 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling sym_abelian_axis.F... +Compiling tce_mod1_new.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -44027,46 +43973,37 @@ 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 tce_zero.F... -deletefile.F:131:12: +Compiling tce_mod1_offset_new.F... +Compiling tce_eom_tidy.F... +Compiling tce_eom_init.F... +get_block.F:21:17: - 131 | if (j.lt.nfiles) then - | ^ + 21 | integer i,j + | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -deletefile.F:22:17: - - 22 | integer i,j - | ^ -note: 'j' was declared here +Compiling tce_eom_xdiagon.F... add_block.F:29:17: 29 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_print_x1.F... -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... -Compiling ma_pack.F... -Compiling sf_print.F... -Compiling ma_print_compact.F... -Compiling ma_scale.F... -Compiling copyfile.F... -Compiling ddotfile.F... -Compiling daxfile.F... -Compiling daxpyfile.F... -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... -Compiling tce_eom_init.F... -Compiling tce_eom_tidy.F... +deletefile.F:131:12: + + 131 | if (j.lt.nfiles) then + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +deletefile.F:22:17: + + 22 | integer i,j + | ^ +note: 'j' was declared here +Compiling tce_eom_ydiagon.F... +Compiling tce_t1_offset.F... +Compiling tce_t2_offset.F... +Compiling tce_t4_offset.F... +Compiling tce_t3_offset.F... +Compiling tce_x1_offset.F... +Compiling tce_x2_offset.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -44075,14 +44012,6 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tce_eom_xdiagon.F... -Compiling tce_eom_ydiagon.F... -Compiling tce_t1_offset.F... -Compiling tce_t2_offset.F... -Compiling tce_t3_offset.F... -Compiling tce_t4_offset.F... -Compiling tce_x1_offset.F... -Compiling tce_x2_offset.F... Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... @@ -44091,27 +44020,27 @@ Compiling tce_y4_offset.F... Compiling tce_mbpt2.F... Compiling tce_restricted.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 Compiling tce_hash.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Compiling get_hash_block.F... Compiling put_hash_block.F... -Compiling add_hash_block.F... Compiling tce_residual_t3a.F... +Compiling add_hash_block.F... Compiling tce_t3a_offset.F... Compiling tce_x3a_offset.F... Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... Compiling tce_ao2e_cholesky_2d.F... -Compiling tce_ao2e_cholesky_4d.F... Compiling e2_offset_2_offset.F... +Compiling tce_ao2e_cholesky_4d.F... Compiling get_block_ind.F... Compiling get_block_ind_sf.F... Compiling tce_hash_ind.F... Compiling tce_mo2e_offset_intorb.F... Compiling tce_mo2e_offset_size.F... +Compiling tce_mo2e_trans.F... +Compiling atpart_nalength.F... +Compiling tce_mo2e_zones_4a_disk_ga.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -44120,22 +44049,8 @@ 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_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... -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_restart_triples.F... Compiling tce_restart_quadruples.F... Compiling tce_dens_hh_offset.F... @@ -44143,58 +44058,20 @@ Compiling tce_dens_pp_offset.F... Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... -tce_mo2e_offset_intorb.F:141:72: - - 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a - | ^ -Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:20:25: - - 20 | INTEGER g3a,g4a,g1a,g2a - | ^ -note: 'g1a' was declared here -tce_mo2e_offset_intorb.F:142:72: - - 142 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop - | ^ -Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:20:29: - - 20 | INTEGER g3a,g4a,g1a,g2a - | ^ -note: 'g2a' was declared here -tce_mo2e_offset_intorb.F:139:72: - - 139 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop - | ^ -Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:20:17: - - 20 | INTEGER g3a,g4a,g1a,g2a - | ^ -note: 'g3a' was declared here -tce_mo2e_offset_intorb.F:140:72: - - 140 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a - | ^ -Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:20:21: - - 20 | INTEGER g3a,g4a,g1a,g2a - | ^ -note: 'g4a' was declared here -tce_mo2e_offset_intorb.F:138:72: - - 138 | int_mb(k_a_offset+(length1+1)+ipos)=size_last - | ^ -Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:21:23: - - 21 | INTEGER size_last - | ^ -note: 'size_last' was declared here -Compiling get_mo_rdm_hp.F... Compiling get_mo_rdm_ph.F... +Compiling get_mo_rdm_hp.F... +Compiling get_mo_rdm_pp.F... +Compiling ao_rdm_write.F... +Compiling tce_prop_start.F... +Compiling tce_property.F... +Compiling tce_diagnose_t1.F... +Compiling tce_fourindex_driver.F... +Compiling tce_fock_create.F... +Compiling tce_multipole_create.F... +Compiling tce_reference_check.F... +Compiling tce_fourindex_cleanup.F... +Compiling tce_fock_destroy.F... +Compiling tce_create_t1.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -44245,6 +44122,7 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'first_h' was declared here +Compiling tce_create_t2.F... get_block_ind.F:507:72: 507 | key_alpha = second_h @@ -44255,13 +44133,95 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling get_mo_rdm_pp.F... -Compiling ao_rdm_write.F... -Compiling tce_prop_start.F... -Compiling tce_property.F... -Compiling tce_diagnose_t1.F... -Compiling tce_fourindex_driver.F... -Compiling tce_fock_create.F... +Compiling tce_multipole_destroy.F... +Compiling tce_create_t3.F... +Compiling tce_create_t4.F... +Compiling tce_create_x1.F... +tce_mo2e_offset_intorb.F:141:72: + + 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a + | ^ +Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:20:25: + + 20 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g1a' was declared here +tce_mo2e_offset_intorb.F:142:72: + + 142 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop + | ^ +Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:20:29: + + 20 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g2a' was declared here +tce_mo2e_offset_intorb.F:139:72: + + 139 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop + | ^ +Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:20:17: + + 20 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g3a' was declared here +tce_mo2e_offset_intorb.F:140:72: + + 140 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a + | ^ +Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:20:21: + + 20 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g4a' was declared here +tce_mo2e_offset_intorb.F:138:72: + + 138 | int_mb(k_a_offset+(length1+1)+ipos)=size_last + | ^ +Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:21:23: + + 21 | INTEGER size_last + | ^ +note: 'size_last' was declared here +Compiling tce_create_x2.F... +Compiling tce_create_x3.F... +Compiling tce_create_x4.F... +Compiling tce_create_y2.F... +Compiling tce_create_y1.F... +Compiling tce_create_y3.F... +Compiling tce_create_y4.F... +Compiling tce_clone_x1.F... +Compiling tce_clone_x2.F... +tce_reference_check.F:43:53: + + 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then + | 2 +...... + 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_clone_x4.F... +Compiling tce_clone_x3.F... +Compiling tce_clone_y1.F... +Compiling tce_clone_y2.F... +Compiling tce_clone_y4.F... +Compiling tce_clone_y3.F... +Compiling tce_t1_offset_new.F... +Compiling tce_t2_offset_new.F... +Compiling tce_t3_offset_new.F... +Compiling tce_t4_offset_new.F... +Compiling tce_x1_offset_new.F... +Compiling tce_x2_offset_new.F... +Compiling tce_x3_offset_new.F... +Compiling tce_x4_offset_new.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -44312,30 +44272,6 @@ 471 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling tce_multipole_create.F... -Compiling tce_reference_check.F... -Compiling tce_fourindex_cleanup.F... -Compiling tce_fock_destroy.F... -Compiling tce_multipole_destroy.F... -tce_reference_check.F:43:53: - - 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then - | 2 -...... - 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_create_t1.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 get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -44396,47 +44332,20 @@ 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling tce_create_t2.F... -Compiling tce_create_t3.F... -Compiling tce_create_t4.F... -Compiling tce_create_x1.F... -Compiling tce_create_x2.F... -Compiling tce_create_x3.F... -Compiling tce_create_x4.F... -Compiling tce_create_y1.F... -Compiling tce_create_y2.F... -Compiling tce_create_y3.F... -Compiling tce_create_y4.F... -Compiling tce_clone_x1.F... -Compiling tce_clone_x2.F... -Compiling tce_clone_x3.F... -Compiling tce_clone_x4.F... -tce_mo2e_zones_4a_disk_ga_chop.F:580:72: +Compiling tce_y1_offset_new.F... +Compiling tce_y2_offset_new.F... +Compiling tce_y3_offset_new.F... +Compiling tce_y4_offset_new.F... +tce_mo2e_zones_4a_disk_ga.F:574:72: - 580 | key_end(i)=ibuba + 574 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop.F:84:34: +tce_mo2e_zones_4a_disk_ga.F:78:34: - 84 | integer imaxp12,istart,ibuba,sumx + 78 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_clone_y1.F... -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... -Compiling tce_t3_offset_new.F... -Compiling tce_t4_offset_new.F... -Compiling tce_x1_offset_new.F... -Compiling tce_x2_offset_new.F... -Compiling tce_x3_offset_new.F... -Compiling tce_x4_offset_new.F... -Compiling tce_y1_offset_new.F... -Compiling tce_y2_offset_new.F... -Compiling tce_y3_offset_new.F... -Compiling tce_y4_offset_new.F... Compiling tce_ccsd_driver.F... Compiling tce_ccsdt_driver.F... Compiling tce_ccsdtq_driver.F... @@ -44444,6 +44353,16 @@ Compiling tce_ccsd_lambda_perturbative.F... Compiling tce_ccsd_lambda_driver.F... Compiling tce_ccsdt_lambda_driver.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_ccsdtq_lambda_driver.F... Compiling tce_ccsd_response_driver.F... Compiling tce_ccsdt_response_driver.F... @@ -44454,16 +44373,30 @@ Compiling tce_ccsd_lambda_response_driver.F... Compiling tce_ccsd_asym_polar.F... Compiling tce_ccsd_hyperpolar.F... +tce_mo2e_zones_4a_disk_ga_chop.F:580:72: + + 580 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop.F:84:34: + + 84 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here Compiling tce_ao2e_new.F... Compiling tce_mo2e_new.F... Compiling tce_tile_new.F... Compiling tce_init_new.F... -Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... +Compiling tce_mo2e_zones_4a_disk_4s_new_patch.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... +Compiling tce_mo2e_incore_2eorb.F... +Compiling tce_mo2e_incore_2eorb_split.F... +Compiling tce_mo2e_hybrid_2eorb_split.F... +Compiling tce_mo2e_offset_intorb_hybrid.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -44472,6 +44405,12 @@ 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_2emet3_n5.F... +Compiling tce_mo2e_2emet3.F... +Compiling tce_mo2e_2emet4_n5.F... +Compiling tce_mo2e_2emet4.F... +Compiling get_hash_block_ma.F... +Compiling ccsd_energy_loc.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -44512,9 +44451,13 @@ 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tce_mo2e_incore_2eorb.F... -Compiling tce_mo2e_incore_2eorb_split.F... -Compiling tce_mo2e_hybrid_2eorb_split.F... +Compiling cc2_energy.F... +Compiling ccsd_lambda.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +Compiling ccsd_lr_alpha.F... +Compiling ccsd_qr_beta.F... +Compiling tce_dgeev.F... +Compiling tce_schmidt.F... tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a @@ -44525,7 +44468,9 @@ 387 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling tce_mo2e_offset_intorb_hybrid.F... +Compiling tensor_read_write.F... +Compiling tce_diis_act.F... +Compiling tce_mo2e_zones_4a_disk_ga_act.F... tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -44536,15 +44481,23 @@ 42 | logical rohf | ^ note: 'rohf' was declared here -Compiling tce_mo2e_2emet3.F... -Compiling tce_mo2e_2emet3_n5.F... -Compiling tce_mo2e_2emet4.F... -Compiling tce_mo2e_2emet4_n5.F... -Compiling get_hash_block_ma.F... -Compiling ccsd_energy_loc.F... -Compiling cc2_energy.F... -Compiling ccsd_lambda.F... -Compiling ccsd_lr_alpha.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +Compiling tce_t2a_offset.F... +Compiling tce_x2a_offset.F... +Compiling new_ga4ind_N5.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 new4ind_N5_osu.F... +Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -44555,21 +44508,22 @@ 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling ccsd_qr_beta.F... -Compiling tce_dgeev.F... -Compiling tce_schmidt.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' -tce_dgeev.F:402:72: +tensor_read_write.F:129:39: - 402 | WORK( 1 ) = MAXWRK - | ^ -Warning: 'maxwrk' may be used uninitialized [-Wmaybe-uninitialized] -tce_dgeev.F:124:37: + 95 | k = eaf_write(unitn, offset, max_ioprocs, + | 2 +...... + 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)). +tensor_read_write.F:302:38: - 124 | $ MAXB, MAXWRK, MINWRK, NOUT - | ^ -note: 'maxwrk' was declared here -Compiling tensor_read_write.F... + 275 | k = eaf_read(unitn, offset, max_ioprocs_r, + | 2 +...... + 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -44580,7 +44534,10 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_diis_act.F... +Compiling tce_diis.F... +Compiling tce_eom_xguess.F... +Compiling tce_eom_yguess.F... +Compiling tce_diis_init.F... tce_mo2e_2emet3_n5.F:602:72: 602 | key_end(i)=ibuba @@ -44591,22 +44548,35 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_2emet4_n5.F:578:72: +Compiling tce_diis_switch.F... +Compiling tce_diis_tidy.F... +Compiling tce_jacobi_t1.F... +Compiling tce_jacobi_t2.F... +Compiling tce_jacobi_t3.F... +Compiling ma_transpose.F... +tce_mo2e_2emet4.F:578:72: 578 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4_n5.F:82:34: +tce_mo2e_2emet4.F:82:34: 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_2emet4.F:578:72: +Compiling tce_jacobi_t4.F... +Compiling tce_jacobi_l1.F... +Compiling tce_jacobi_l2.F... +Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_x2.F... +tce_mo2e_2emet4_n5.F:578:72: 578 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4.F:82:34: +tce_mo2e_2emet4_n5.F:82:34: 82 | integer imaxp12,istart,ibuba,sumx | ^ @@ -44631,31 +44601,15 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -tensor_read_write.F:129:39: - - 95 | k = eaf_write(unitn, offset, max_ioprocs, - | 2 -...... - 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)). -tensor_read_write.F:302:38: - - 275 | k = eaf_read(unitn, offset, max_ioprocs_r, - | 2 -...... - 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... -Compiling tce_t2a_offset.F... -Compiling tce_x2a_offset.F... -Compiling new_ga4ind_N5.F... -Compiling new4ind_N5_osu.F... -Compiling tce_mo2e_zones_4a_disk_ga_N5.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... -Compiling tce_eom_xguess.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_y4.F... +Compiling tce_jacobi_t3a.F... +Compiling tce_jacobi_x3a.F... +Compiling t2_2_y2.F... tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -44676,12 +44630,21 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling tce_eom_yguess.F... new_ga4ind_N5.F:2049:39: 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, | 1 Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) +tce_mo2e_zones_4a_disk_ga_chop_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 tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then @@ -44702,7 +44665,6 @@ 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling ma_transpose.F... tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -44713,16 +44675,6 @@ 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 tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: 738 | key_end(i)=ibuba @@ -44733,15 +44685,6 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_diis.F... -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... -Compiling tce_diis_tidy.F... -Compiling tce_jacobi_t1.F... -Compiling tce_jacobi_t2.F... -Compiling tce_jacobi_t3.F... -Compiling tce_jacobi_t4.F... -Compiling tce_jacobi_l1.F... tce_mo2e_zones_4a_disk_ga_N5.F:700:72: 700 | key_end(i)=ibuba @@ -44752,20 +44695,6 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l3.F... -Compiling tce_jacobi_l4.F... -Compiling tce_jacobi_x1.F... -Compiling tce_jacobi_x2.F... -Compiling tce_jacobi_x3.F... -Compiling tce_jacobi_x4.F... -Compiling tce_jacobi_y1.F... -Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... -Compiling tce_jacobi_y4.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.lock @@ -44777,14 +44706,14 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Making all in diis2 make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' Compiling tce_diis2.F... Compiling tce_jacobi_tr1.F... Compiling tce_jacobi_tr2.F... Compiling tce_jacobi_tr3.F... -Compiling tce_jacobi_tr4.F... Compiling tce_jacobi_lr1.F... +Compiling tce_jacobi_tr4.F... Compiling tce_jacobi_lr2.F... Compiling tce_jacobi_lr3.F... Compiling tce_jacobi_lr4.F... @@ -44803,8 +44732,8 @@ Compiling ccsd_energy.F... Compiling ccsd_left.F... Compiling ccsd_gradient.F... -Compiling ccsd_1pdm_pp_mo.F... Compiling ccsd_1pdm_hh_mo.F... +Compiling ccsd_1pdm_pp_mo.F... Compiling ccsd_1pdm_hp_mo.F... Compiling ccsd_1pdm_ph_mo.F... Compiling ccsd_2pdm_hhhh_mo.F... @@ -44819,22 +44748,6 @@ Compiling zvec_x_a_a.F... Compiling zvec_x_a_b_a.F... Compiling zvec_x_a_b_b.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 zvec_x_a_c_a.F... Compiling zvec_x_a_c_b.F... Compiling zvec_x_a_d.F... @@ -44858,6 +44771,22 @@ Compiling wdm_hh_mo_a.F... Compiling wdm_hh_mo_b_a_a.F... Compiling wdm_hh_mo_b_a_b.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 wdm_hh_mo_b_b_a.F... Compiling wdm_hh_mo_b_b_b.F... Compiling wdm_hh_mo_c_a.F... @@ -44901,8 +44830,8 @@ Compiling tce_dens_hhpp_offset.F... Compiling tce_dens_hphh_offset.F... Compiling tce_dens_hphp_offset.F... -Compiling tce_dens_hppp_offset.F... Compiling tce_dens_pphh_offset.F... +Compiling tce_dens_hppp_offset.F... Compiling tce_dens_pphp_offset.F... Compiling tce_dens_pppp_offset.F... Compiling tce_zvec_x1_offset.F... @@ -44920,8 +44849,8 @@ Compiling put_1pdm_hh.F... Compiling put_1pdm_hp.F... Compiling put_1pdm_ph.F... -Compiling put_1pdm_ph_2.F... Compiling put_1pdm_pp.F... +Compiling put_1pdm_ph_2.F... Compiling put_1pwdm_hp.F... Compiling ao_tiles.F... Compiling btrans1.F... @@ -44933,20 +44862,21 @@ Compiling sym_2pdm_ao.F... Compiling btrans2.F... Compiling eomccsd_energy.F... -Compiling eomccsd_left.F... Compiling eomccsd_gradients.F... +Compiling eomccsd_left.F... Compiling eomccsd_1pdm_hh_mo.F... Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_eomccsd_1prdm.F... Compiling eomccsd_2pdm_hhhh_mo.F... -tce_grad_force.F:202:63: - - 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 201 | $ ocdfit = .false. - 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling eomccsd_2pdm_hhhp_mo.F... +Compiling eomccsd_2pdm_hhpp_mo.F... +Compiling eomccsd_2pdm_hphh_mo.F... +Compiling eomccsd_2pdm_hphp_mo.F... +Compiling eomccsd_2pdm_hppp_mo.F... +Compiling eomccsd_2pdm_pphh_mo.F... +Compiling eomccsd_2pdm_pphp_mo.F... +Compiling eomccsd_2pdm_pppp_mo.F... +Compiling eomccsd_z1.F... eomccsd_left.F:96:72: 96 | cpu=cpu+util_cpusec() @@ -44967,11 +44897,18 @@ 37 | double precision cpu, wall | ^ note: 'wall' declared here -Compiling eomccsd_2pdm_hhhp_mo.F... -Compiling eomccsd_2pdm_hhpp_mo.F... -Compiling eomccsd_2pdm_hphh_mo.F... -Compiling eomccsd_2pdm_hphp_mo.F... -Compiling eomccsd_2pdm_hppp_mo.F... +Compiling eomccsd_z2.F... +Compiling eomccsd_2pdm_pphh_zvec_mo.F... +tce_grad_force.F:202:63: + + 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 2 + 201 | $ ocdfit = .false. + 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling eomccsd_1pdm_hp_mo.F... +Compiling eomccsd_1pdm_ph_mo.F... eomccsd_energy.F:96:72: 96 | cpu=cpu+util_cpusec() @@ -44992,14 +44929,6 @@ 26 | double precision cpu, wall | ^ note: 'wall' declared here -Compiling eomccsd_2pdm_pphh_mo.F... -Compiling eomccsd_2pdm_pphp_mo.F... -Compiling eomccsd_2pdm_pppp_mo.F... -Compiling eomccsd_z1.F... -Compiling eomccsd_z2.F... -Compiling eomccsd_2pdm_pphh_zvec_mo.F... -Compiling eomccsd_1pdm_hp_mo.F... -Compiling eomccsd_1pdm_ph_mo.F... Compiling eomccsd_x1_grad.F... Compiling eomccsd_x2_grad.F... Compiling tce_eom_xdiagon_grad.F... @@ -45063,9 +44992,9 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/eomccsd' Compiling eomccsd_x1.F... Compiling eomccsd_x2.F... +Compiling eomccsd_y1.F... Compiling eomccsd_y2.F... Compiling eomccsd_density1.F... -Compiling eomccsd_y1.F... Compiling eomccsd_denominator.F... Compiling cc2_x1.F... Compiling cc2_x2.F... @@ -45111,17 +45040,19 @@ Compiling cr_ccsd_t_N.F... Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... -ccsd2_q.F:55:72: - - 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsd2_q.F:32:21: - - 32 | integer k_right,l_right - | ^ -note: 'k_right' declared here Compiling m2_dot_m1t1.F... +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... +Compiling ccsd_t_transpose.F... +Compiling offl_ccsd_t_doubles_l.F... +Compiling ccsd_t_kernels_omp.F... +Compiling tce_hashnsort.F... +Compiling ccsd_t_dot.F... +Compiling ccsd_t_pstat.F... +Compiling ccsd_t_neword.F... ccsdt2_q.F:77:72: 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -45132,27 +45063,16 @@ 42 | integer k_right,l_right | ^ note: 'k_right' declared here -ccsd2_t.F:75:72: +ccsd2_q.F:55:72: - 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsd2_t.F:35:21: +ccsd2_q.F:32:21: - 35 | integer k_right,l_right + 32 | integer k_right,l_right | ^ note: 'k_right' declared here -ccsd2_t.F:80:72: - - 80 | 4 l_i1_offset_5,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsd2_t.F:36:20: - - 36 | integer k_left,l_left - | ^ -note: 'k_left' declared here -Compiling ccsd_t_restart.F... ccsd_t_restart.F:82:21: 59 | 1 ccsd_t_restart_begin)) then @@ -45169,37 +45089,46 @@ 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)). -ccsd2_q.F:58:72: +ccsdt2_q.F:83:72: - 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) + 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsd2_q.F:33:20: +ccsdt2_q.F:43:20: - 33 | integer k_left,l_left + 43 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling ccsd_t_6dts.F... -Compiling ccsd_t_singles_l_6dts.F... -ccsdt2_q.F:83:72: +ccsd2_t.F:75:72: - 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) + 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_right' is used uninitialized [-Wuninitialized] +ccsd2_t.F:35:21: + + 35 | integer k_right,l_right + | ^ +note: 'k_right' declared here +ccsd2_t.F:80:72: + + 80 | 4 l_i1_offset_5,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:43:20: +ccsd2_t.F:36:20: - 43 | integer k_left,l_left + 36 | integer k_left,l_left + | ^ +note: 'k_left' declared here +ccsd2_q.F:58:72: + + 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) + | ^ +Warning: 'k_left' is used uninitialized [-Wuninitialized] +ccsd2_q.F:33:20: + + 33 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling ccsd_t_doubles_l_6dts.F... -Compiling ccsd_t_dts_kernels_omp.F... -Compiling ccsd_t_transpose.F... -Compiling offl_ccsd_t_doubles_l.F... -Compiling tce_hashnsort.F... -Compiling ccsd_t_kernels_omp.F... -Compiling ccsd_t_pstat.F... -Compiling ccsd_t_dot.F... -Compiling ccsd_t_neword.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) @@ -45256,27 +45185,23 @@ Compiling cr_eomccsd_t_n2_1_3.F... Compiling cr_eomccsd_t_n2_1_3_1.F... Compiling offset_cr_eomccsd_t_n2_1_3_1.F... -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_3_2.F... +Compiling cr_eomccsd_t_n2_1_3_2_1.F... +Compiling offset_cr_eomccsd_t_n2_1_3_2_1.F... +Compiling cr_eomccsd_t_n2_1_3_3.F... +Compiling cr_eomccsd_t_n2_1_4.F... +Compiling cr_eomccsd_t_n2_1_4_1.F... +Compiling offset_cr_eomccsd_t_n2_1_4_1.F... +Compiling cr_eomccsd_t_n2_1_5.F... +Compiling cr_eomccsd_t_n2_1_5_1.F... +Compiling offset_cr_eomccsd_t_n2_1_5_1.F... +Compiling cr_eomccsd_t_n2_1_6.F... +Compiling cr_eomccsd_t_n2_1_6_1.F... +Compiling offset_cr_eomccsd_t_n2_1_6_1.F... +Compiling cr_eomccsd_t_n2_1_7.F... +Compiling offset_cr_eomccsd_t_n2_1_7_1.F... +Compiling cr_eomccsd_t_n2_1_7_1.F... +Compiling cr_eomccsd_t_n2_1_7_2.F... cr_eomccsd_t_gr.F:143:72: 143 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -45297,26 +45222,30 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -Compiling cr_eomccsd_t_n2_1_3_2_1.F... -Compiling offset_cr_eomccsd_t_n2_1_3_2_1.F... -Compiling cr_eomccsd_t_n2_1_3_3.F... -Compiling cr_eomccsd_t_n2_1_4.F... -Compiling cr_eomccsd_t_n2_1_4_1.F... -Compiling offset_cr_eomccsd_t_n2_1_4_1.F... -Compiling cr_eomccsd_t_n2_1_5.F... -Compiling cr_eomccsd_t_n2_1_5_1.F... -Compiling offset_cr_eomccsd_t_n2_1_5_1.F... -Compiling cr_eomccsd_t_n2_1_6.F... -Compiling cr_eomccsd_t_n2_1_6_1.F... -Compiling offset_cr_eomccsd_t_n2_1_6_1.F... -Compiling cr_eomccsd_t_n2_1_7.F... -Compiling cr_eomccsd_t_n2_1_7_1.F... -Compiling offset_cr_eomccsd_t_n2_1_7_1.F... -Compiling cr_eomccsd_t_n2_1_7_2.F... Compiling cr_eomccsd_t_n2_1_8.F... Compiling cr_eomccsd_t_n2_1_8_1.F... Compiling offset_cr_eomccsd_t_n2_1_8_1.F... Compiling cr_eomccsd_t_n2_1_8_2.F... +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_9.F... Compiling cr_eomccsd_t_n2_2.F... Compiling cr_eomccsd_t_n2_2_1.F... @@ -45877,42 +45806,42 @@ Compiling cr_eomccsd_tasim.F... Compiling cr_eomt_simac.F... Compiling ccsd_t_d_act.F... -cr_eomccsd_tasim.F:261:72: +cr_eomccsd_t_act.F:253:72: - 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_tasim.F:84:21: +cr_eomccsd_t_act.F:84:21: 84 | integer k_right,l_right | ^ note: 'k_right' declared here -cr_eomccsd_tasim.F:267:72: +cr_eomccsd_t_act.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_tasim.F:86:20: +cr_eomccsd_t_act.F:86:20: 86 | integer k_left,l_left | ^ note: 'k_left' declared here -cr_eomccsd_t_act.F:253:72: +cr_eomccsd_tasim.F:261:72: - 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_act.F:84:21: +cr_eomccsd_tasim.F:84:21: 84 | integer k_right,l_right | ^ note: 'k_right' declared here -cr_eomccsd_t_act.F:267:72: +cr_eomccsd_tasim.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_act.F:86:20: +cr_eomccsd_tasim.F:86:20: 86 | integer k_left,l_left | ^ @@ -46072,12 +46001,12 @@ Compiling ccsdt_t3_3.F... Compiling ccsdt_t3_3_1.F... Compiling OFFSET_ccsdt_t3_3_1.F... -Compiling ccsdt_t3_3_2.F... Compiling ccsdt_t3_3_2_1.F... +Compiling ccsdt_t3_3_2.F... Compiling OFFSET_ccsdt_t3_3_2_1.F... Compiling ccsdt_t3_3_2_2.F... -Compiling ccsdt_t3_3_3.F... Compiling ccsdt_t3_3_4.F... +Compiling ccsdt_t3_3_3.F... Compiling ccsdt_t3_4.F... Compiling ccsdt_t3_4_1.F... Compiling OFFSET_ccsdt_t3_4_1.F... @@ -46158,8 +46087,8 @@ Compiling ccsdt_t3a_2_3_2.F... Compiling ccsdt_t3a_2_4.F... Compiling ccsdt_t3a_2_5.F... -Compiling ccsdt_t3a_3_1.F... Compiling ccsdt_t3a_3.F... +Compiling ccsdt_t3a_3_1.F... Compiling OFFSET_ccsdt_t3a_3_1.F... Compiling ccsdt_t3a_3_2.F... Compiling ccsdt_t3a_3_2_1.F... @@ -46174,8 +46103,8 @@ Compiling ccsdt_t3a_4_3.F... Compiling ccsdt_t3a_5.F... Compiling ccsdt_t3a_5_1.F... -Compiling ccsdt_t3a_5_2.F... Compiling OFFSET_ccsdt_t3a_5_1.F... +Compiling ccsdt_t3a_5_2.F... Compiling ccsdt_t3a_5_2_1.F... Compiling OFFSET_ccsdt_t3a_5_2_1.F... Compiling ccsdt_t3a_5_2_2.F... @@ -46209,8 +46138,8 @@ Compiling ccsdt_t3a_8_5.F... Compiling ccsdt_t3a_8_5_1.F... Compiling OFFSET_ccsdt_t3a_8_5_1.F... -Compiling ccsdt_t3a_9.F... Compiling ccsdt_t3a_9_1.F... +Compiling ccsdt_t3a_9.F... Compiling OFFSET_ccsdt_t3a_9_1.F... Compiling acolo.F... Compiling acolo_o.F... @@ -46369,8 +46298,8 @@ Compiling ccsdt_lambda1_8_9_2.F... Compiling ccsdt_lambda1_8_10.F... Compiling ccsdt_lambda1_8_10_1.F... -Compiling OFFSET_ccsdt_lambda1_8_10_1.F... Compiling ccsdt_lambda1_8_10_2.F... +Compiling OFFSET_ccsdt_lambda1_8_10_1.F... Compiling ccsdt_lambda1_8_11.F... Compiling ccsdt_lambda1_8_12.F... Compiling ccsdt_lambda1_8_12_1.F... @@ -46380,8 +46309,8 @@ Compiling ccsdt_lambda1_8_13.F... Compiling ccsdt_lambda1_8_13_1.F... Compiling OFFSET_ccsdt_lambda1_8_13_1.F... -Compiling ccsdt_lambda1_8_13_2.F... Compiling ccsdt_lambda1_8_13_3.F... +Compiling ccsdt_lambda1_8_13_2.F... Compiling ccsdt_lambda1_8_14.F... Compiling ccsdt_lambda1_8_14_1.F... Compiling OFFSET_ccsdt_lambda1_8_14_1.F... @@ -46498,8 +46427,8 @@ Compiling ccsdt_lambda1_18_1_4_2.F... Compiling ccsdt_lambda1_18_2.F... Compiling ccsdt_lambda1_18_2_1.F... -Compiling OFFSET_ccsdt_lambda1_18_2_1.F... Compiling ccsdt_lambda1_18_2_2.F... +Compiling OFFSET_ccsdt_lambda1_18_2_1.F... Compiling ccsdt_lambda1_18_3.F... Compiling ccsdt_lambda1_18_3_1.F... Compiling OFFSET_ccsdt_lambda1_18_3_1.F... @@ -46546,8 +46475,8 @@ Compiling ccsdt_lambda2_3_2.F... Compiling ccsdt_lambda2_4.F... Compiling ccsdt_lambda2_5.F... -Compiling ccsdt_lambda2_5_1.F... Compiling OFFSET_ccsdt_lambda2_5_1.F... +Compiling ccsdt_lambda2_5_1.F... Compiling ccsdt_lambda2_5_2.F... Compiling ccsdt_lambda2_5_2_1.F... Compiling OFFSET_ccsdt_lambda2_5_2_1.F... @@ -46560,10 +46489,10 @@ Compiling ccsdt_lambda2_6_2.F... Compiling ccsdt_lambda2_6_3.F... Compiling ccsdt_lambda2_6_4.F... +Compiling ccsdt_lambda2_6_4_1.F... Compiling OFFSET_ccsdt_lambda2_6_4_1.F... Compiling ccsdt_lambda2_7.F... Compiling ccsdt_lambda2_7_1.F... -Compiling ccsdt_lambda2_6_4_1.F... Compiling OFFSET_ccsdt_lambda2_7_1.F... Compiling ccsdt_lambda2_7_2.F... Compiling ccsdt_lambda2_7_2_1.F... @@ -46576,8 +46505,8 @@ Compiling ccsdt_lambda2_8_2.F... Compiling ccsdt_lambda2_8_3.F... Compiling ccsdt_lambda2_9.F... -Compiling ccsdt_lambda2_10_1.F... Compiling ccsdt_lambda2_10.F... +Compiling ccsdt_lambda2_10_1.F... Compiling OFFSET_ccsdt_lambda2_10_1.F... Compiling ccsdt_lambda2_10_2.F... Compiling ccsdt_lambda2_10_2_1.F... @@ -46587,8 +46516,8 @@ Compiling OFFSET_ccsdt_lambda2_10_2_2_1.F... Compiling ccsdt_lambda2_10_2_2_2.F... Compiling ccsdt_lambda2_10_2_3.F... -Compiling ccsdt_lambda2_10_2_4.F... Compiling ccsdt_lambda2_10_3.F... +Compiling ccsdt_lambda2_10_2_4.F... Compiling ccsdt_lambda2_10_3_1.F... Compiling OFFSET_ccsdt_lambda2_10_3_1.F... Compiling ccsdt_lambda2_10_3_2.F... @@ -46647,8 +46576,8 @@ Compiling OFFSET_ccsdt_lambda2_13_1.F... Compiling ccsdt_lambda2_13_2.F... Compiling ccsdt_lambda2_13_3.F... -Compiling ccsdt_lambda2_14.F... Compiling ccsdt_lambda2_14_1.F... +Compiling ccsdt_lambda2_14.F... Compiling OFFSET_ccsdt_lambda2_14_1.F... Compiling ccsdt_lambda2_14_2.F... Compiling ccsdt_lambda2_15.F... @@ -46779,8 +46708,8 @@ Compiling eomccsdt_density1_5_3_1.F... Compiling eomccsdt_density1_5_3_2.F... Compiling eomccsdt_density1_5_3_3.F... -Compiling eomccsdt_density1_5_3_4_2.F... Compiling eomccsdt_density1_5_3_4_1.F... +Compiling eomccsdt_density1_5_3_4_2.F... Compiling eomccsdt_density1_5_3_4_3.F... Compiling eomccsdt_density1_5_3_4.F... Compiling eomccsdt_density1_5_3_5_1.F... @@ -46955,13 +46884,13 @@ Compiling alpha_2_5_10_3_1.F... Compiling alpha_2_5_10_3.F... Compiling alpha_2_5_10_4_1.F... -Compiling alpha_2_5_10_4.F... Compiling alpha_2_5_10_5_1.F... +Compiling alpha_2_5_10_4.F... Compiling alpha_2_5_10_5.F... Compiling alpha_2_5_10_6_1.F... Compiling alpha_2_5_10_6.F... -Compiling alpha_2_5_10_7_1.F... Compiling alpha_2_5_10_7.F... +Compiling alpha_2_5_10_7_1.F... Compiling alpha_2_5_10_8_1_1.F... Compiling alpha_2_5_10_8_1.F... Compiling alpha_2_5_10_8.F... @@ -47026,8 +46955,8 @@ Compiling alpha_2_7_5_1.F... Compiling alpha_2_7_5.F... Compiling alpha_2_7_6_1.F... -Compiling alpha_2_7_7_1_1.F... Compiling alpha_2_7_6.F... +Compiling alpha_2_7_7_1_1.F... Compiling alpha_2_7_7_1.F... Compiling alpha_2_7_7.F... Compiling alpha_2_7.F... @@ -47061,16 +46990,16 @@ Compiling alpha_2_8_6_1_1.F... Compiling alpha_2_8_6_1.F... Compiling alpha_2_8_6_2_1.F... -Compiling alpha_2_8_6_2.F... Compiling alpha_2_8_6_3_1.F... +Compiling alpha_2_8_6_2.F... Compiling alpha_2_8_6_3.F... Compiling alpha_2_8_6_4_1.F... Compiling alpha_2_8_6_4.F... Compiling alpha_2_8_6.F... Compiling alpha_2_8_7_1_1.F... Compiling alpha_2_8_7_1.F... -Compiling alpha_2_8_7.F... Compiling alpha_2_8_8_1_1.F... +Compiling alpha_2_8_7.F... Compiling alpha_2_8_8_1.F... Compiling alpha_2_8_8.F... Compiling alpha_2_8.F... @@ -47158,8 +47087,8 @@ Compiling offset_alpha_2_7_7_1_1.F... Compiling offset_alpha_2_7_7_1.F... Compiling offset_alpha_2_8_1_1.F... -Compiling offset_alpha_2_8_2_1.F... Compiling offset_alpha_2_8_1.F... +Compiling offset_alpha_2_8_2_1.F... Compiling offset_alpha_2_8_3_1.F... Compiling offset_alpha_2_8_4_1_1.F... Compiling offset_alpha_2_8_4_1_2_1.F... @@ -47287,7 +47216,6 @@ Compiling tce_mrcc_force_orben.F... Compiling tce_mrcc_diis_init.F... Compiling tce_mrcc_heff.F... -Compiling tce_mrcc_diis.F... tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -47296,7 +47224,6 @@ 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_mrcc_jacobi_t1.F... tce_subnxtask.F:85:72: 85 | end @@ -47307,6 +47234,8 @@ 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... Compiling tce_mrcc_gacp.F... Compiling tce_mrcc_daxfile.F... @@ -47314,6 +47243,12 @@ Compiling tce_jacobi_sub_t1.F... Compiling tce_jacobi_sub_t2.F... Compiling tce_mrcc_c1.F... +Compiling tce_mrcc_c1_offset.F... +Compiling tce_mrcc_c2.F... +Compiling tce_mrcc_c2_offset.F... +Compiling tce_mrcc_mul_1.F... +Compiling tce_mrcc_mul_2.F... +Compiling tce_mrcc_diis_save.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -47322,6 +47257,7 @@ 207 | if (.not.rtdb_get(rtdb,'mrcc:icheckpoint',mt_int,1,icheckpoint)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tce_mrcc_diis_new.F... tce_mrcc_energy.F:2160:54: 365 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) @@ -47335,42 +47271,9 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling tce_mrcc_c1_offset.F... -Compiling tce_mrcc_c2.F... -Compiling tce_mrcc_c2_offset.F... -tce_mrcc_heff.F:1274:58: - - 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) - | 2 -...... - 1274 | if (.not.rtdb_get(rtdb,'mrcc:rootmuc'//ds,mt_dbl,1,dvalue)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -tce_mrcc_heff.F:1454:46: - - 1224 | call ga_brdcst(Msg_Vec_EVal+21,dbl_mb(k_sqc), - | 2 -...... - 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_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... -tce_mrcc_tile.F:671:72: - - 671 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mrcc_tile.F:45:23: - - 45 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here tce_mrcc_create_cas1.F:109:14: 109 | if(k.le.(id+ia)) iacounts(k) = 1 @@ -47401,10 +47304,36 @@ 24 | integer id,ia,ib | ^ note: 'id' was declared here +tce_mrcc_heff.F:1274:58: + + 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) + | 2 +...... + 1274 | if (.not.rtdb_get(rtdb,'mrcc:rootmuc'//ds,mt_dbl,1,dvalue)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +tce_mrcc_heff.F:1454:46: + + 1224 | call ga_brdcst(Msg_Vec_EVal+21,dbl_mb(k_sqc), + | 2 +...... + 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)). 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_tile.F:671:72: + + 671 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mrcc_tile.F:45:23: + + 45 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' Compiling mr_ccsd_e.F... Compiling mr_ccsd_t1.F... @@ -47563,11 +47492,11 @@ Compiling mm_vdw.F... Compiling mm_bond.F... Compiling mm_bond_coords.F... -Compiling mm_geom.F... Compiling mm_link.F... +Compiling mm_geom.F... Compiling mm_vdw_coords.F... -Compiling mm_neb.F... Compiling mm_bq.F... +Compiling mm_neb.F... Compiling mm_cons.F... mm_cons.F:68:29: @@ -47878,8 +47807,8 @@ Compiling dimqm_main.F... Compiling dimqm_polarizability.F... Compiling dimqm_f2d.F... -Compiling qmr_real.F... Compiling dimqm_iterative.F... +Compiling qmr_real.F... Compiling qmr_complex.F... Compiling matvecReal.F... Compiling matvecComplex.F... @@ -47892,6 +47821,50 @@ Compiling dimqm_energy.F... Compiling dimqm_printDipole.F... Compiling dimqm_Dens2Dipoles.F... +Compiling dimqm_indDipoles.F... +Compiling dimqm_printAtoms.F... +Compiling dimqm_addop.F... +Compiling dimqm_lclfld.F... +Compiling seeded_qmr_real.F... +Compiling qmr_seed_real.F... +Compiling seeded_qmr_real_augment.F... +Compiling dimqm_tidy.F... +Compiling qmr_seed_complex.F... +Compiling seeded_qmr_complex.F... +Compiling dimqm_broadcast.F... +Compiling CubicSpline.F... +Compiling dim_fock_xc.F... +Compiling dim_getv.F... +Compiling dim_tabcd.F... +Compiling dim_eval_fnl.F... +Compiling dim_grid_quadv0.F... +Compiling dim_grid_quadv0a.F... +Compiling dim_grid_quadv0b.F... +dimqm_input.F:159:55: + + 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 +...... + 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +dimpar_input.F:265:38: + + 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) + | 2 +...... + 265 | $ mt_int, 1, iexp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling dimqm_seeding.F... +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) @@ -47907,30 +47880,81 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). -dimpar_input.F:265:38: +Compiling dimqm_rohf.F... +dimqm_printAtoms.F:39:59: - 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) - | 2 + 37 | $ elements)) + | 2 + 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) + 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). +Compiling dimqm_util.F... +Compiling dimqm_addop_uhf.F... +dimqm_prep.F:238:33: + + 235 | $ mt_int, 1, iexp)) + | 2 ...... - 265 | $ mt_int, 1, iexp)) - | 1 + 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dimqm_prep.F:68:63: + + 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) + | 1 +...... + 235 | $ mt_int, 1, iexp)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dimqm_prep.F:174:52: + + 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) + | 2 +...... + 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +qmr_seed_real.F:188:37: + + 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) + | 2 +...... + 188 | $ mt_dbl, 1,sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +seeded_qmr_real_augment.F:130:62: + + 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) + | 2 +...... + 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +seeded_qmr_real_augment.F:342:49: + + 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) + | 2 +...... + 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmr_complex.F:215:41: +qmr_seed_complex.F:202:36: - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 + 199 | $ mt_dcpl, 1, sinn)) + | 2 ...... - 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 + 202 | $ mt_dbl, 1, cosn)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -dimqm_input.F:159:55: +qmr_seed_complex.F:263:41: - 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 + 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 2 ...... - 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). + 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_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -47965,30 +47989,6 @@ 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)). matvecReal.F:59:62: 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -47996,52 +47996,14 @@ 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 dimqm_indDipoles.F... -Compiling dimqm_printAtoms.F... -Compiling dimqm_addop.F... -Compiling dimqm_lclfld.F... -Compiling seeded_qmr_real.F... -Compiling qmr_seed_real.F... -Compiling seeded_qmr_real_augment.F... -Compiling dimqm_tidy.F... -Compiling qmr_seed_complex.F... -Compiling seeded_qmr_complex.F... -Compiling dimqm_broadcast.F... -Compiling CubicSpline.F... -Compiling dim_fock_xc.F... -seeded_qmr_real.F:121:38: - - 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) - | 2 -...... - 121 | $ mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dim_getv.F... -qmr_seed_real.F:188:37: +dimqm_broadcast.F:33:32: - 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) - | 2 + 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) + | 2 ...... - 188 | $ mt_dbl, 1,sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dim_tabcd.F... -Compiling dim_eval_fnl.F... -Compiling dim_grid_quadv0.F... -Compiling dim_grid_quadv0a.F... -Compiling dim_grid_quadv0b.F... -Compiling dimqm_seeding.F... -Compiling dimqm_rohf.F... -dimqm_printAtoms.F:39:59: - - 37 | $ elements)) - | 2 - 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) - 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). -Compiling dimqm_util.F... + 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)). dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -48098,55 +48060,30 @@ 599 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dimqm_lclfld.F:199:21: - - 81 | call ga_zero(g_dipel_i) - | 2 -...... - 199 | call ga_zero(g_dim_r) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dimqm_addop_uhf.F... -seeded_qmr_real_augment.F:130:62: +seeded_qmr_real.F:121:38: - 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) - | 2 + 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) + | 2 ...... - 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) - | 1 + 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: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_broadcast.F:33:32: +dimqm_util.F:73:57: - 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) - | 2 + 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 ...... - 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) - | 1 + 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)). -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: +dimqm_lclfld.F:199:21: - 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 + 81 | call ga_zero(g_dipel_i) + | 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)). + 199 | call ga_zero(g_dim_r) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -48170,14 +48107,6 @@ 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -dimqm_rohf.F:136:59: - - 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) - | 2 -...... - 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dim_grid_quadv0.F:279:24: 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) @@ -48191,13 +48120,13 @@ 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: +dimqm_rohf.F:136:59: - 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 + 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) + | 2 ...... - 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) - | 1 + 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dimqm_addop_uhf.F:454:33: @@ -48320,11 +48249,11 @@ Compiling gw_vxc.F... Compiling gw_donewton.F... Compiling gw_cdgw.F... -Compiling gw_cdgw_newton.F... Compiling gw_cdgw_buildin.F... +Compiling gw_cdgw_newton.F... Compiling gw_cdgw_graph.F... -Compiling gw_analytic.F... Compiling gw_analytic_newton.F... +Compiling gw_analytic.F... Compiling gw_analytic_graph.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' gw_defaults.F:29:46: @@ -48375,14 +48304,6 @@ 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) -gw_analytic_graph.F:141:32: - - 128 | call ga_brdcst(1038,converged,logs,0) - | 2 -...... - 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_analytic_newton.F:104:28: 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -48413,14 +48334,6 @@ 173 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -gw_cdgw_graph.F:200:32: - - 182 | call ga_brdcst(1038,lvars,2*logs,0) - | 2 -...... - 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_init.F:83:56: 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) @@ -48437,6 +48350,22 @@ 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) +gw_analytic_graph.F:141:32: + + 128 | call ga_brdcst(1038,converged,logs,0) + | 2 +...... + 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +gw_cdgw_graph.F:200:32: + + 182 | call ga_brdcst(1038,lvars,2*logs,0) + | 2 +...... + 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling gw_ri_init.F... Compiling gw_invdiag.F... Compiling gw_tools.F... @@ -48448,8 +48377,8 @@ Compiling gw_analytic_scalxpy.F... Compiling gw_analytic_sigmac_graph.F... Compiling gw_minres.F... -Compiling gw_cdgw_buildiw.F... Compiling gw_cdgw_buildrn_graph.F... +Compiling gw_cdgw_buildiw.F... Compiling gw_cdgw_buildin_graph.F... Compiling gw_cdgw_buildpi.F... Compiling gw_cdgw_buildrn_minres.F... @@ -48563,25 +48492,25 @@ Compiling ygemm.F... Compiling ygemv.F... Compiling iyamax.F... -Compiling ygesvd.F... Compiling ygesv.F... +Compiling ygesvd.F... Compiling yaxpy.F... Compiling yspsvx.F... Compiling yposv.F... Compiling ysyev.F... Compiling ysyevd.F... Compiling yger.F... -Compiling ylaset.F... Compiling yrot.F... +Compiling ylaset.F... Compiling yswap.F... Compiling ygebak.F... Compiling ygebal.F... Compiling ynrm2.F... Compiling ylacpy.F... +Compiling ylascl.F... Compiling ylange.F... Compiling ytrevc.F... Compiling yhseqr.F... -Compiling ylascl.F... Compiling yorghr.F... Compiling ygehrd.F... Compiling ysterf.F... @@ -48591,10 +48520,10 @@ Compiling yasum.F... Compiling ypotri.F... Compiling ypotrf.F... -Compiling ysygv.F... Compiling ygeev.F... Compiling ygeevx.F... Compiling ygels.F... +Compiling ysygv.F... Compiling ygelss.F... Compiling ygtsv.F... Compiling ypftrf.F... @@ -48611,22 +48540,22 @@ 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... Compiling ysfrk.F... +Compiling jlacpy.F... Compiling ysysv.F... Compiling ysytrf.F... Compiling ysytrs.F... Compiling ysymm.F... Compiling ysymv.F... -Compiling ysyr2k.F... Compiling ytrmm.F... +Compiling ysyr2k.F... Compiling ytrtri.F... -Compiling ysyrk.F... Compiling jlacp2.F... +Compiling ysyrk.F... Compiling jsyrk.F... Compiling jsysv.F... Compiling jsytrf.F... @@ -52261,7 +52190,7 @@ 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.3356604 +Could not open file: tce_mrcc_sublock.F.265960 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 @@ -52438,23 +52367,23 @@ `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/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$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 "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> 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_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 "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 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 "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 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 @@ -52474,22 +52403,22 @@ `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/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h -echo The following subdirectories are built: >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# 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 +echo The following subdirectories are built: >> NWCHEM_CONFIG +cat util_module_avail_F.end >> ../util/util_module_avail.F echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "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 -cat util_module_avail_F.end >> ../util/util_module_avail.F 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 @@ -52511,8 +52440,8 @@ ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 -Making libraries in include test -d /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64 +Making libraries in include make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include' test -d /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX64 ./util/util_nwchem_version.bash @@ -54030,8 +53959,8 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/basis' Making libraries in geom make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/geom' -Compiling geom.F... Compiling geom_input.F... +Compiling geom.F... Compiling geom_input2.F... Compiling geom_3d.F... Compiling geom_2d.F... @@ -54043,6 +53972,14 @@ Compiling geom_fragment.F... Compiling geom_getsym.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/geom' +geom_freeze.F:54:49: + + 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then + | 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 @@ -54059,15 +53996,6 @@ 112 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -geom_freeze.F:54:49: - - 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then - | 2 -...... - 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling geom_hnd.F... geom_input.F:361:57: 249 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) @@ -54084,21 +54012,7 @@ 746 | D dont_verifygeom)) dont_verifygeom=.false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -geom_hnd.F:4628:12: - - 4627 | 120 DO 260 NR=1,N2 - | 2 - 4628 | IK=IA(NR+1)+NR - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -geom_hnd.F:5062:40: - - 5062 | 20 if (parallel) call ga_brdcst(323, status, - | 1 -...... - 5141 | if (parallel) call ga_brdcst(32, a, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling geom_hnd.F... geom.F:1106:11: 1102 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) @@ -54123,6 +54037,21 @@ 3367 | if (inp_compare(.false.,buf(1:4),elements(ind)(1:4))) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +geom_hnd.F:4628:12: + + 4627 | 120 DO 260 NR=1,N2 + | 2 + 4628 | IK=IA(NR+1)+NR + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +geom_hnd.F:5062:40: + + 5062 | 20 if (parallel) call ga_brdcst(323, status, + | 1 +...... + 5141 | if (parallel) call ga_brdcst(32, a, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/geom' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/geom' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.lock @@ -54185,8 +54114,8 @@ Compiling input_parse.F... Compiling input_mem.F... Compiling memory_input.F... -Compiling input_title.F... Compiling input_set.F... +Compiling input_title.F... Compiling get_inp_file.F... Compiling memory_def.F... Compiling speech_input.F... @@ -54237,12 +54166,12 @@ Making all in hdbm make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' Compiling rtdb_f2c.c... Compiling rtdb.c... Compiling rtdb_seq.c... Compiling context.c... Compiling context_f2c.c... +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] 91 | Integer type = msg_type; @@ -54273,8 +54202,8 @@ rtdb.h:166:42: note: previously declared as an array 'char[36]' 166 | extern int rtdb_seq_getfname(const int, char [36]); | ^~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb' Compiling hdbm.c... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.lock @@ -54297,11 +54226,11 @@ Compiling task_optimize.F... Compiling task_freq.F... Compiling task_hessian.F... +Compiling task_dynamics.F... Compiling task_thermo.F... Compiling task_et.F... -Compiling task_dynamics.F... -Compiling task_save_state.F... Compiling task.F... +Compiling task_save_state.F... Compiling task_input.F... Compiling task_shell_input.F... Compiling task_num_grad.F... @@ -54310,6 +54239,33 @@ 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.)) + | 2 +...... + 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_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_rfcf.F:117:61: + + 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_et.F:46:57: 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) @@ -54318,7 +54274,6 @@ 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_ncc.F... task_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54327,22 +54282,37 @@ 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_rfcf.F... -task_freq.F:131:58: +task_gwmol.F:82:53: - 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 ...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + 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_dynamics.F:94:61: +task_vscf.F:98:52: - 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) + | 2 ...... - 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 + 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_gradient.F:560:50: @@ -54360,39 +54330,14 @@ 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_hessian.F:246:53: - - 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) - | 2 -...... - 246 | if (.not.rtdb_get(rtdb,'xtb:verb',mt_int,1,verb)) verb=1 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_dntmc.F:77:61: +task_freq.F:131:58: - 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 + 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: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)). -Compiling task_gwmol.F... -task.F:180:50: - - 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) - | 1 -...... - 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -54433,46 +54378,30 @@ 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_rfcf.F:117:61: - - 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_vscf.F:98:52: +task_hessian.F:246:53: - 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) - | 2 + 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) + | 2 ...... - 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) - | 1 + 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_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_gwmol.F:82:53: +task_hessian.F:247:53: - 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 + 184 | if (.not. rtdb_put(rtdb,'bsse',mt_log,1,.false.)) + | 2 ...... - 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) + 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_gwmol.F:131:58: +task.F:180:50: - 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) + | 1 ...... - 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)). + 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_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -54566,24 +54495,14 @@ Compiling sym_ops_get.F... Compiling sym_op_get.F... Compiling sym_pr_all.F... -gensym_extra.F:59:10: - - 59 | if (lgth.gt.0) then - | ^ -Warning: 'lgth' is used uninitialized [-Wuninitialized] -gensym_extra.F:32:22: - - 32 | integer iop,lgth,unitf,print_level,i,j - | ^ -note: 'lgth' was declared here 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_bs_irrep.F... Compiling sym_tr_bs_op.F... +Compiling sym_bs_irrep.F... Compiling sym_op_type.F... Compiling sym_char_tab.F... Compiling sym_pr_ctab.F... @@ -54594,8 +54513,18 @@ Compiling dctr.f... Compiling sym_irrepname.F... Compiling sym_abelian.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/symmetry' Compiling sym_mol.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/symmetry' +gensym_extra.F:59:10: + + 59 | if (lgth.gt.0) then + | ^ +Warning: 'lgth' is used uninitialized [-Wuninitialized] +gensym_extra.F:32:22: + + 32 | integer iop,lgth,unitf,print_level,i,j + | ^ +note: 'lgth' was declared here sym_mo_adapt.F:324:30: 323 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -54630,58 +54559,27 @@ Compiling util_transpose.F... Compiling ga_iter_diag.F... Compiling ga_maxelt.F... -Compiling ga_pcg_min.F... Compiling nga_idamax.F... +Compiling ga_pcg_min.F... Compiling line_search.F... Compiling ga_orth_vec.F... Compiling ga_ran_fill.F... Compiling ga_mix.F... Compiling ga_list.F... -Compiling ga_it_proj.F... Compiling ga_screen.F... +Compiling ga_it_proj.F... Compiling ga_get_diag.F... Compiling fortchar.c... Compiling seq_output.F... Compiling ga_mat2col.F... Compiling util_ch_brd.F... -ga_ran_fill.F:40:53: - - 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) - | 2 -...... - 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling two_ind_trn.F... Compiling util_pname.F... Compiling sread.F... Compiling swrite.F... Compiling banner.f... -Compiling util_print.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) - | 1 -...... - 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -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'); - | ~~~~~~~^~~~~~~~~ -fortchar.c:106:10: note: while referencing 'cstring' - 106 | char cstring[FC_MAXLEN]; - | ^~~~~~~ cp util_v_stub.F util_version.F +Compiling util_print.F... Compiling util_module_avail.F... Compiling util_nwchem_version.F... Compiling util_ga_version.F... @@ -54692,10 +54590,49 @@ Compiling int_2c_ga.F... Compiling ma_solve.F... Compiling ga_local_mdot.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'); + | ~~~~~~~^~~~~~~~~ +fortchar.c:106:10: note: while referencing 'cstring' + 106 | char cstring[FC_MAXLEN]; + | ^~~~~~~ +ga_ran_fill.F:40:53: + + 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) + | 2 +...... + 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling util_cpusec.F... Compiling util_wallsec.F... Compiling gather.f... +swrite.F:17:62: + + 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) + | 1 +...... + 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). Compiling scatter.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) +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 ga_trace_dg.F... Compiling lcopy.f... Compiling util_legal.F... @@ -54710,21 +54647,6 @@ 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; - | ^~~~~~ -util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] - 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; - | ^~~~~~~~ -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_job.F... util_sgroup.F:168:54: @@ -54758,6 +54680,29 @@ Compiling util_length_scale.F... Compiling ga_it2.F... Compiling ga_lkain_ext.F... +Compiling ma_print.F... +Compiling freeze_input.F... +Compiling ga_extra.F... +Compiling util_test.F... +Compiling util_ga_test.F... +Compiling util.c... +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; + | ^~~~~~ +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_patch_test.F... +Compiling util_ndim_test.F... +freeze_input.F:83:51: + + 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) + | 2 +...... + 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)). movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -54766,12 +54711,13 @@ 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 ma_print.F... -Compiling freeze_input.F... -Compiling ga_extra.F... -Compiling util_test.F... -Compiling util_ga_test.F... -Compiling util.c... +Compiling util_perf_test.F... +Compiling util_test_lu.F... +Compiling util_test_eig.F... +Compiling util_dra_test.F... +Compiling util_eaf_test.F... +Compiling util_sf_test.F... +Compiling ga_lkain_2cpl3.F... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -54780,8 +54726,27 @@ 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_patch_test.F... -Compiling util_ndim_test.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... +Compiling util_mygabcast.c... +Compiling util_getppn.c... +Compiling util_units.F... +Compiling util_align.F... +Compiling util_intrsc2008.F... +./util_scalapack_info.bash +Compiling util_fadvise.c... +Compiling ga_conjg.F... +Compiling nwmolden.F... +Compiling ao_1prdm_write.F... +Compiling util_poltensor.F... +Compiling util_strips.F... +Compiling util_mygop.F... +Compiling ao_1prdm_read.F... corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -54790,7 +54755,6 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling util_perf_test.F... bgj.F:399:60: 69 | & 1, itype)) then @@ -54799,14 +54763,13 @@ 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)). -freeze_input.F:83:51: - - 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) - | 2 -...... - 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_isnan.c... +Compiling util_blasthreads.F... +Compiling util_gpu_affinity.F... +Compiling util_scalapack.F... +Compiling util_norm2.F... +Compiling util_dgedi.F... +Compiling util_dpofa.F... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -54839,17 +54802,104 @@ 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling util_test_lu.F... -Compiling util_test_eig.F... -Compiling util_dra_test.F... -Compiling util_eaf_test.F... -Compiling util_sf_test.F... -Compiling ga_lkain_2cpl3.F... -Compiling util_io.F... -Compiling util_xyz.F... -Compiling util_ma.F... -Compiling util_mpinap.c... -Compiling ga_lkain_2cpl3_ext.F... +Compiling linux_cpu.c... +Compiling linux_shift.F... +Compiling erfc.c... +Compiling linux_random.c... +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)). +Compiling linux_setfpucw.c... +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)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' +Compiling linux_printaff.c... +Making all in md5 +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' +Compiling util_version.F... +util_eaf_test.F:371:30: + + 190 | $ DMAP(iter), + | 2 +...... + 371 | ierr = eaf_write(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_eaf_test.F:371:38: + + 191 | $ buf(1), buf_sz)) + | 2 +...... + 371 | ierr = eaf_write(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +util_eaf_test.F:387:29: + + 219 | $ DMAP(iter), + | 2 +...... + 387 | ierr = eaf_read(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_eaf_test.F:387:37: + + 220 | $ buf2(1), buf_sz)) + | 2 +...... + 387 | ierr = eaf_read(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ga_lkain_2cpl3.F:111:34: + + 95 | & converge_precond)) + | 2 +...... + 111 | & acc)) acc = 1d-4*tol + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +ga_lkain_2cpl3.F:1259:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 1259 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ga_lkain_2cpl3.F:1275:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 1275 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ga_lkain_2cpl3.F:1301:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 1301 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -54890,6 +54940,7 @@ 1312 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +Compiling util_scalapack_info.F... util_patch_test.F:822:25: 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, @@ -54914,68 +54965,16 @@ 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_dgeev.F... -Compiling util_nwsort.F... -Compiling util_mygabcast.c... -util_eaf_test.F:371:30: - - 190 | $ DMAP(iter), - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:371:38: - - 191 | $ buf(1), buf_sz)) - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -util_eaf_test.F:387:29: - - 219 | $ DMAP(iter), - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:387:37: - - 220 | $ buf2(1), buf_sz)) - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -util_dra_test.F:101:38: - - 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 1 -...... - 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:18: +ga_lkain_2cpl3.F:1025:14: - 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: + 1025 | if (debug1) then + | ^ +Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] +ga_lkain_2cpl3.F:602:20: - 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_getppn.c... -Compiling util_units.F... -Compiling util_align.F... + 602 | logical debug1 + | ^ +note: 'debug1' was declared here ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -55048,7 +55047,6 @@ 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling util_intrsc2008.F... ga_it2.F:1324:60: 596 | if (.not. rtdb_put(rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -55057,50 +55055,22 @@ 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -ga_lkain_2cpl3.F:111:34: - - 95 | & converge_precond)) - | 2 -...... - 111 | & acc)) acc = 1d-4*tol - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -ga_lkain_2cpl3.F:1259:22: - - 347 | if (odebug) call ga_print(g_a) - | 2 -...... - 1259 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ga_lkain_2cpl3.F:1275:22: +ga_extra.F:52:47: - 347 | if (odebug) call ga_print(g_a) - | 2 + 44 | call ga_get(g_a, i, i, j, j, number, 1) + | 2 ...... - 1275 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ga_lkain_2cpl3.F:1301:22: + 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: - 347 | if (odebug) call ga_print(g_a) - | 2 + 46 | call ga_put(g_a,i, i, j, j, number, 1) + | 2 ...... - 1301 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_fadvise.c... -./util_scalapack_info.bash -ga_lkain_2cpl3.F:1025:14: - - 1025 | if (debug1) then - | ^ -Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] -ga_lkain_2cpl3.F:602:20: - - 602 | logical debug1 - | ^ -note: 'debug1' was declared here + 54 | call ga_put(g_a,i, i, j, j, znumber, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -55149,7 +55119,6 @@ 1870 | call ga_gather(g_a, v, iv, jv, m) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -Compiling ga_conjg.F... util_ga_test.F:1044:30: 1044 | call ga_scatter(g_a, v, iv, jv, m) @@ -55174,52 +55143,12 @@ 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 nwmolden.F... -Compiling ao_1prdm_read.F... -Compiling ao_1prdm_write.F... -Compiling util_strips.F... -Compiling util_poltensor.F... -Compiling util_mygop.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_isnan.c... -Compiling util_blasthreads.F... -Compiling util_gpu_affinity.F... -Compiling util_scalapack.F... -Compiling util_norm2.F... -Compiling util_dpofa.F... -Compiling util_dgedi.F... -Compiling linux_cpu.c... -Compiling linux_shift.F... -Compiling linux_random.c... -Compiling erfc.c... -Compiling linux_printaff.c... -Compiling linux_setfpucw.c... -Making all in md5 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' -Compiling util_version.F... -Compiling util_scalapack_info.F... Compiling md5wrap.c... Compiling md5.c... -/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX64/depend.x -I/usr/lib/x86_64-linux-gnu/mpich/include -I/usr/lib/x86_64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/x86_64-linux-gnu/mpich/include -I/usr/lib/x86_64-linux-gnu/mpich/include > dependencies md5wrap.c:116:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] 116 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) | ^~~~~~~~~~~~~~~~~~~~~~ +/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX64/depend.x -I/usr/lib/x86_64-linux-gnu/mpich/include -I/usr/lib/x86_64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/x86_64-linux-gnu/mpich/include -I/usr/lib/x86_64-linux-gnu/mpich/include > dependencies make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' ga_lkain_2cpl3_ext.F:5289:72: @@ -55274,8 +55203,8 @@ Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a md5wrap.o md5.o Compiling ga_matpow.F... -Compiling dabssum.F... Compiling util_pack.F... +Compiling dabssum.F... Compiling dabsmax.F... Compiling dfill.F... Compiling ifill.f... @@ -55291,6 +55220,11 @@ Compiling util_memcpy.c... Compiling ga_accback.c... Compiling ga_asymmetr.c... +Compiling util_gnxtval.c... +Compiling nxtask.F... +Compiling util_mirror.F... +Compiling ga_copy_dz.F... +Compiling dgami.f... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -55299,33 +55233,22 @@ 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 util_gnxtval.c... -Compiling nxtask.F... -Compiling util_mirror.F... -Compiling ga_copy_dz.F... -Compiling dgami.f... Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... Compiling util_sillysort.F... Compiling util_talker.c... Compiling icopy.f... +Compiling dsum.f... +Compiling dgefa.f... +Compiling zsum.f... +util_talker.c: In function 'util_talker_': +util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] + 23 | int sock = 0, valread; + | ^~~~~~~ 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 -ga_it_lsolve.F:235:72: - - 235 | convg_ratio = rnorm/rnorm_prev - | ^ -Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] -ga_it_lsolve.F:77:40: - - 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio - | ^ -note: 'rnorm_prev' was declared here 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 dsum.f... -Compiling dgefa.f... -Compiling zsum.f... nxtask.F:125:72: 125 | end @@ -55336,10 +55259,16 @@ 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here -util_talker.c: In function 'util_talker_': -util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] - 23 | int sock = 0, valread; - | ^~~~~~~ +ga_it_lsolve.F:235:72: + + 235 | convg_ratio = rnorm/rnorm_prev + | ^ +Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] +ga_it_lsolve.F:77:40: + + 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio + | ^ +note: 'rnorm_prev' was declared here nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] util_mirror.F:24:23: @@ -55429,165 +55358,34 @@ Compiling de_sym.c... Compiling exit.c... Compiling exit2.c... -pstein5.c: In function 'pstein5': -pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 233 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 233 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 300 | printf( " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 301 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pstein5.c:300:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 300 | printf( " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 301 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~ - | | - | Integer {aka long int} -pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~~~~ - | | - | Integer {aka long int} -pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~~~~~~ - | | - | Integer {aka long int} Compiling forLL.c... +Compiling forLU.c... +Compiling gmax.c... +Compiling inverse.c... +Compiling lu_mxm2.c... +Compiling mapdif.c... +Compiling mapdif1.c... +Compiling matmax.c... +Compiling mdif2b.c... +Compiling mdiff1.c... +Compiling mdiff2.c... +Compiling memreq.c... +Compiling memreq_f.c... +Compiling mgs5.c... +Compiling mxm25.c... +Compiling mxm88.c... +Compiling mxm_ll1.c... +Compiling mxm5x.c... +Compiling onenorm.c... +Compiling ortho.c... +Compiling pdspev_c.c... +Compiling pdspgv_c.c... +Compiling pdspevx.c... +Compiling pdspgvx.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; | ^~~~~ -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} -Compiling forLU.c... -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; - | ^~~~~~ -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; - | ^~~~ -Compiling gmax.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; - | ^~~~~ -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); - | ^~~~~~~~~~~~ -Compiling inverse.c... -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; - | ^~~~~~ 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); @@ -55595,25 +55393,12 @@ | | | | int Integer {aka long int} | %ld -pscale.c: In function 'pscale_': 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 -pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~~~ -pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~ -pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~ -pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~~~~ 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); @@ -55627,6 +55412,10 @@ | | | | int Integer {aka long int} | %ld +de_sym.c: In function 'un_load': +de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] + 250 | Integer indx, jndx, j, k, icount; + | ^~~~~~ ci_entry.c: In function 'ci_size_': 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_()); @@ -55659,6 +55448,37 @@ | | | | 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:397:19: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 397 | printf("me = %d fil_mapvec_ \n", *me); | ~^ ~~~ @@ -55695,6 +55515,7 @@ | | | | int Integer {aka long int} | %ld +Compiling pdsptri.c... 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); | ~^ ~~~ @@ -55719,12 +55540,17 @@ | | | | int Integer {aka long int} | %ld +Compiling peigs_cmod.f... 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 +mapdif.c: In function 'mapdif_': +mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 77 | Integer 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); | ~^ ~ @@ -55743,19 +55569,12 @@ | | | | int Integer {aka long int} | %ld -mgscs.c: In function 'mgscs': 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); | ~^ ~ | | | | int Integer {aka long int} | %ld -mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld 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 ) { | ^~ @@ -55771,10 +55590,105 @@ | | | | int Integer {aka long int} | %ld -de_sym.c: In function 'un_load': -de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] - 250 | Integer indx, jndx, j, k, icount; - | ^~~~~~ +choleski9.c: In function 'sub_chol0': +peigs_dlasq1.c: In function 'peigs_dlasq1': +choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~ +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 +choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~~~ +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; + | ^~~~~ +clustrxx4.c: In function 'clustrinv4_': +clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 84 | DoublePrecision eps; + | ^~~ +clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~ +clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~~~ +peigs_dlasq1.c: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); + | ^~~~~~~~~~~~ +pscale.c: In function 'pscale_': +pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~~~ +pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~ +pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 231 | Integer il, linfo, me, + | ^~ +pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] + 231 | Integer il, linfo, me, + | ^~~~~ +pstein5.c: In function 'pstein5': +pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 233 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 233 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 300 | printf( " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 301 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pstein5.c:300:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 300 | printf( " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 301 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} 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]); @@ -55788,73 +55702,55 @@ | | | | int Integer {aka long int} | %ld +mgscs.c: In function 'mgscs': +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} +mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld clustrfix.c: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:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~ + | | + | Integer {aka long int} +pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~~~ + | | + | Integer {aka long int} 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) - | ^~~~~~~~~~~~ -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); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit.c:79:65: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 79 | fprintf(stderr, "Message from calling routine: %s node id = %d \n", array, me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -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); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit.c:164:41: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit.c:164:51: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -conjug22.c: In function 'lsl_conjugation2': -conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] - 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; - | ^~~~ -conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] - 94 | Integer i, me, nvecsA, nvecsB, linfo, id; - | ^~~~~ 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); @@ -55862,70 +55758,45 @@ | | | | 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; + | ^~~ +memreq.c: In function 'memreq_': 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 lu_mxm2.c... -Compiling mapdif.c... -Compiling mapdif1.c... -inverse.c: In function 'pipe_bcst_prev_col': -inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 91 | Integer *junk, *ptr, k, isize; - | ^~~~~ -inverse.c: In function 'inverseL': -inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 225 | Integer length; - | ^~~~~~ -Compiling matmax.c... -Compiling mdif2b.c... -Compiling mdiff1.c... -mapdif.c: In function 'mapdif_': -mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 77 | Integer me; - | ^~ -Compiling mdiff2.c... -mapdif1.c: In function 'mapdif1_': -mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 79 | Integer me; +clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 134 | Integer me; | ^~ -Compiling memreq.c... -Compiling memreq_f.c... -Compiling mgs5.c... -Compiling mxm25.c... -Compiling mxm5x.c... -Compiling mxm88.c... -Compiling mxm_ll1.c... -Compiling onenorm.c... -memreq.c: In function 'memreq_': -memreq_f.c: In function 'fmemreq_': +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; + | ^~~~~~~~~~~ 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 +clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] + 127 | Integer jblk, nblk; + | ^~~~ 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 -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... +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) + | ^~~~~~~~~~~~ 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; | ^~~~~~ @@ -55956,13 +55827,43 @@ 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 pdspev_c.c... -Compiling pdspevx.c... -Compiling pdspgv_c.c... -Compiling pdspgvx.c... -Compiling pdsptri.c... -Compiling peigs_cmod.f... +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; + | ^~~~~~ +conjug22.c: In function 'lsl_conjugation2': +conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] + 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; + | ^~~~ +conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] + 94 | Integer i, me, nvecsA, nvecsB, linfo, id; + | ^~~~~ Compiling pipe_fut.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 pmmLSL.c... +Compiling pmmLUL.c... +Compiling pmmlsl2.c... +exit.c: In function 'g_exit2_': +mapdif1.c: In function 'mapdif1_': +mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 79 | Integer me; + | ^~ 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", @@ -55994,155 +55895,138 @@ | ~~ | | | Integer {aka long int} -Compiling pmmLSL.c... -pdsptri.c: In function 'pdsptri': -pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | 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} -pdspgv_c.c: In function 'pdspgv': -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 +Compiling pxerbla.c... +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); + | ~^ ~~ + | | | + | int Integer {aka long int} | %ld - 414 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -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", +exit.c:79:65: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 79 | fprintf(stderr, "Message from calling routine: %s node id = %d \n", array, me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +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); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit.c:164:41: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit.c:164:51: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +Compiling qsort.c... +pdspgvx.c: In function 'pdspgvx': +pdspgvx.c:422:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 423 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspgvx.c:422:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 423 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgvx.c:466:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ | | | int | %ld - 320 | msg, me, -linfo ); + 467 | 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", +pdspgvx.c:466:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ | | | int | %ld - 414 | msg, me, -linfo); + 467 | 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", +pdspgvx.c:512:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 513 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgvx.c:512:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", | ~^ | | | int | %ld - 320 | msg, me, -linfo ); + 513 | 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} +pdspgvx.c:532:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 532 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +Compiling resid.c... +pdspgvx.c:557:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 557 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx.c:710:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} | %ld -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 -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 pdspevx.c: In function 'pdspevx': -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 +pdspgvx.c:710:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld 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:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 229 | Integer i, j, k, isize, msize, me, nproc; - | ^~~~~ +pdspgvx.c:740:38: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld 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", | ~^ @@ -56163,75 +56047,12 @@ | ~~~~~~ | | | Integer {aka long int} -pdspev_c.c: In function 'pdspev': -pdspev_c.c:287:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c:287:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); - | ~^ ~~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c:315:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 316 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspev_c.c:315:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 316 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspev_c.c:341:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 342 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspev_c.c:341:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 342 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspev_c.c:357:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 357 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c:382:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 382 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, - | ^~~~~ -Compiling pmmLUL.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 ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld 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", | ~^ @@ -56252,6 +56073,12 @@ | ~~~~~~ | | | Integer {aka long int} +pdspgvx.c:828:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld 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", | ~^ @@ -56262,6 +56089,12 @@ | ~~ | | | Integer {aka long int} +pdspgvx.c:828:61: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld 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", | ~^ @@ -56296,109 +56129,18 @@ | | | | int Integer {aka long int} | %ld -pdspgvx.c: In function 'pdspgvx': -pdspgvx.c:422:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 423 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspgvx.c:422:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 423 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgvx.c:466:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 467 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgvx.c:466:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 467 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgvx.c:512:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 513 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgvx.c:512:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 513 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgvx.c:532:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 532 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:557:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 557 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld 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 -pdspgvx.c:710:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:710:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld 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 -pdspgvx.c:740:38: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] 289 | Integer iscale; | ^~~~~~ @@ -56429,42 +56171,228 @@ pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ -pdspgvx.c:740:66: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:828:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} +Compiling residual.c... +Compiling sfnorm.c... +Compiling shellsort.c... +pdspev_c.c: In function 'pdspev': +pdspev_c.c:287:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspev_c.c:287:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); + | ~^ ~~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdsptri.c: In function 'pdsptri': +pdspev_c.c:315:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 316 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +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 -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 -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; - | ^~~~~ -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 pmmlsl2.c... -Compiling pxerbla.c... + 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} +pdspev_c.c:315:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 316 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspev_c.c:341:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 342 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspev_c.c:341:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 342 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +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 +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} +pdspev_c.c:357:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 357 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pmmLSL.c: In function 'pmmLSL': +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} 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 qsort.c... -Compiling resid.c... -Compiling residual.c... -Compiling sfnorm.c... +pdspev_c.c:382:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 382 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +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} +pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, + | ^~~~~ +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 +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 +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; + | ^~~~~~ +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 soluf.c... +Compiling sonenorm.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; @@ -56472,8 +56400,15 @@ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ -Compiling shellsort.c... -Compiling soluf.c... +Compiling soort.c... +Compiling sort.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 sorteig.c... +Compiling tred22.c... +Compiling treesort3.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); @@ -56481,31 +56416,29 @@ | | | | int Integer {aka long int} | %ld -Compiling sonenorm.c... -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 treesort3.c... +Compiling tresid.c... +Compiling xerbla.c... +Compiling mapchk.c... +Compiling util.c... +Compiling pdiff.c... +sorteig.c: In function 'sorteig': sort.c: In function 'G_count': sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] 43 | Integer i, j, *k; | ^ -Compiling tresid.c... -sorteig.c: In function 'sorteig': +Compiling pgexit.c... 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 util.c... -Compiling xerbla.c... -Compiling mapchk.c... -Compiling pdiff.c... -Compiling pgexit.c... Compiling reducemap.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; + | ^~~~ 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++ ) @@ -56513,14 +56446,6 @@ mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' 64 | iptr++; | ^~~~ -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; - | ^~~~ 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_()); @@ -56538,11 +56463,30 @@ | ~~~~~ | | | Integer {aka long int} -Compiling pstebz10.c... -Compiling pstebz11.c... -Compiling inv_it4.c... -Compiling inv_it5.c... -Compiling inv_it3.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; + | ^~~~ +tred22.c: In function 'tred2': +tred22.c:328:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 328 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +tred22.c:354:43: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 354 | sprintf(msg, "TRED22:Error in argument %d \n", linfo); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +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 ); @@ -56570,28 +56514,13 @@ | ~~~~~~~~~ | | | Integer {aka long int} +Compiling pstebz10.c... +Compiling pstebz11.c... +Compiling inv_it4.c... +Compiling inv_it5.c... +Compiling inv_it3.c... Compiling peigs_tldlfact.c... -tred22.c: In function 'tred2': Compiling clustrf5.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); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -tred22.c:354:43: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 354 | sprintf(msg, "TRED22:Error in argument %d \n", linfo); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pgexit.c: In function 'pgexit': -pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); - | ~^ ~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld Compiling r_ritz.c... Compiling gdot.F... pstebz10.c: In function 'pstebz10_': @@ -56610,6 +56539,40 @@ 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; + | ^~~ +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:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] + 512 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz10.c:223:5: note: 'nhigh' was declared here + 223 | nhigh, numeig, isize, linfo, + | ^~~~~ +pstebz10.c:512:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] + 512 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +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; + | ^~~~~ pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -56632,40 +56595,6 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ -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; - | ^~~ -clustrf5.c: In function 'clustrf5_': -clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] - 188 | DoublePrecision ortol, xj, sepfine; - | ^~~~~ -r_ritz.c: In function 'r_ritz_': -r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] - 32 | DoublePrecision *dptr, *dscrat; - | ^~~~~~ -r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] - 32 | DoublePrecision *dptr, *dscrat; - | ^~~~ -pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] - 512 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz10.c:223:5: note: 'nhigh' was declared here - 223 | nhigh, numeig, isize, linfo, - | ^~~~~ -pstebz10.c:512:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] - 512 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz10.c:224:13: note: 'nlow' was declared here - 224 | iii, m, nlow, me, nn_procs, - | ^~~~ pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -56694,8 +56623,8 @@ Compiling dlaebz2.F... Compiling dstebz3.F... Compiling heapsort.f... -Compiling dgetavec.F... Compiling neblw2.F... +Compiling dgetavec.F... Compiling dgetavec2.f... Compiling dgetavec3.f... Compiling types1.f... @@ -56769,19 +56698,9 @@ Compiling mxbrod.F... Compiling mxcombv1.F... Compiling mxsubs.F... -Compiling maxx.F... Compiling sum.F... +Compiling maxx.F... Compiling peigs_dgop.F... -mxbrod.F:84:20: - - 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) @@ -56792,6 +56711,16 @@ 135 | integer prtnr, prtlpos | ^ note: 'prtlpos' was declared here +mxbrod.F:84:20: + + 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] make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/comm' (cd ./ctof; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/ctof' @@ -56799,49 +56728,18 @@ Compiling mxm25_f.c... Compiling mxm5x_f.c... Compiling mxm88_f.c... -Compiling ortho_f.c... Compiling onenorm_f.c... +Compiling ortho_f.c... Compiling pdspev_f.c... Compiling pdspevx_f.c... -Compiling pdspgv_f.c... Compiling pdspgvx_f.c... +Compiling pdspgv_f.c... Compiling resid_f.c... Compiling residual_f.c... Compiling sonenorm_f.c... Compiling tresid_f.c... Compiling inverse_f.c... Compiling choleski_f.c... -bortho_f.c: In function 'bortho_': -bortho_f.c:120:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 121 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -bortho_f.c:120:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 121 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -bortho_f.c:120:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 121 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} ortho_f.c: In function 'ortho_': ortho_f.c:115:46: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", @@ -56873,33 +56771,6 @@ | ~~ | | | Integer {aka long int} -pdspev_f.c: In function 'pdspev_': -pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | 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 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", @@ -56927,60 +56798,118 @@ | | | | 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", +bortho_f.c: In function 'bortho_': +bortho_f.c:120:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 121 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +bortho_f.c:120:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 121 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +bortho_f.c:120:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 121 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +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 - 180 | msg, me, -linfo ); + 160 | msg, me, -linfo ); | ~~ | | | Integer {aka long int} -pdspgvx_f.c:179:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", +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 - 180 | msg, me, -linfo ); + 160 | msg, me, -linfo ); | ~~~~~~ | | | Integer {aka long int} -pdspgvx_f.c:192:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 192 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgv_f.c: In function 'pdspgv_': -pdspgv_f.c:159:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", +pdspgv_f.c:172:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 172 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx_f.c: In function 'pdspgvx_': +pdspgvx_f.c:179:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ | | | int | %ld - 160 | msg, me, -linfo ); + 180 | 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", +pdspgvx_f.c:179:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ | | | int | %ld - 160 | msg, me, -linfo ); + 180 | msg, me, -linfo ); | ~~~~~~ | | | Integer {aka long int} -pdspgv_f.c:172:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 172 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +pdspgvx_f.c:192:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 192 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +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 make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/ctof' rm -f libpeigs.a ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpeigs.a comm/*.o ctof/*.o src/c/*.o src/f77/*.o @@ -57009,8 +56938,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/bq' Compiling bq_input.F... Compiling bq_data.F... -Compiling bq_main.F... Compiling bq_rtdb.F... +Compiling bq_main.F... Compiling bq_force.F... Compiling bq_checksum.F... bq_rtdb.F:109:50: @@ -57087,8 +57016,8 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/cons' Making libraries in NWints make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints' -Making all in simint Compiling intgrl_input.F... +Making all in simint make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/simint' Making all in module make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/simint/module' @@ -57137,6 +57066,7 @@ Compiling int_init.F... Compiling int_l1e3ov.F... Compiling int_l1eall.F... +Compiling int_l1eh1.F... cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -57144,7 +57074,11 @@ :11:0: note: this is the location of the previous definition -Compiling int_l1eh1.F... +Compiling int_l1eke.F... +Compiling int_l1epe.F... +Compiling int_l1eov.F... +Compiling int_l2e2c.F... +Compiling int_l2e3c.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS @@ -57152,11 +57086,6 @@ :11:0: note: this is the location of the previous definition -Compiling int_l1eke.F... -Compiling int_l1eov.F... -Compiling int_l1epe.F... -Compiling int_l2e2c.F... -Compiling int_l2e3c.F... Compiling int_lgen1e.F... Compiling int_mem.F... Compiling int_mpolel.F... @@ -57168,14 +57097,6 @@ Compiling intd_1eh1.F... Compiling intd_1eov.F... Compiling intd_1eke.F... -int_init.F:82:47: - - 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then - | 1 -...... - 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_1er.F... Compiling intd_2e2c.F... Compiling intd_2e3c.F... @@ -57186,39 +57107,22 @@ Compiling intbd_2e4c.F... Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... -Compiling intd_mpolel.F... Compiling intdd_1eh1.F... +Compiling intd_mpolel.F... Compiling intdd_1eov.F... Compiling intdd_2e2c.F... Compiling intdd_2e4c.F... Compiling intdd_2e3c.F... Compiling intdd_init.F... Compiling intp_1eke.F... +Compiling intp_1epe.F... Compiling intp_1eov.F... -intbd_2e4c.F:283:29: - - 227 | call ycopy (numint,eri,1,scr,1) - | 2 -...... - 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -intbd_2e4c.F:293:32: - - 227 | call ycopy (numint,eri,1,scr,1) - | 2 -...... - 293 | call ycopy((3*nint_s),0.0d00,0, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -intbdd_2e4c.F:236:25: - - 236 | call ycopy (numint,eri,1,scr,1) - | 1 -...... - 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling intp_2e2c.F... +Compiling intp_2e3c.F... +Compiling intp_mpole.F... +Compiling intp_1e1cpe.F... +Compiling intp_2e3ct.F... +Compiling intp_mpolel.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -57243,49 +57147,66 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -intd_init.F:368:50: - - 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) - | 2 -...... - 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling intp_1epe.F... -Compiling intp_2e2c.F... -exact_mem.F:71:54: +Compiling intp_txyz.F... +intbd_2e4c.F:283:29: - 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) - | 2 + 227 | call ycopy (numint,eri,1,scr,1) + | 2 ...... - 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -intdd_init.F:228:51: + 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +intbd_2e4c.F:293:32: - 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) - | 2 + 227 | call ycopy (numint,eri,1,scr,1) + | 2 ...... - 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling intp_2e3c.F... -Compiling intp_mpole.F... -Compiling intp_1e1cpe.F... -Compiling intp_2e3ct.F... -Compiling intp_mpolel.F... -Compiling intp_txyz.F... + 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 intpd_1e1cpe.F... Compiling intpd_1eke.F... Compiling intpd_1eov.F... Compiling intpd_1epe.F... Compiling intpd_2e2c.F... +int_init.F:82:47: + + 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then + | 1 +...... + 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)). +intbdd_2e4c.F:236:25: + + 236 | call ycopy (numint,eri,1,scr,1) + | 1 +...... + 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling intpd_2e3c.F... Compiling intpd_2e3ct.F... Compiling intpd_mpolel.F... Compiling intso_1e.F... Compiling intd_1eso.F... Compiling int_1epvpe.F... +intdd_init.F:228:51: + + 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) + | 2 +...... + 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)). +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 int_1epxvpe.F... Compiling int_vstat1e.F... Compiling intdd_1eecp1.F... @@ -57307,6 +57228,14 @@ Compiling int_giaos100.F... Compiling cosmo_screen.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/api' +exact_mem.F:71:54: + + 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) + | 2 +...... + 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling int_hf1sp.F... Compiling int_l2e4c.F... Compiling intb_init4c.F... @@ -57351,6 +57280,12 @@ Compiling hfnai.f... Compiling hfset.F... Compiling igamma.F... +Compiling hf_print.f... +Compiling hfreord_pq.f... +Compiling hf1_tran.F... +Compiling hf1_er.F... +Compiling hfnai_er.F... +Compiling case_impl.F... hf1.F:190:72: 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod @@ -57361,12 +57296,6 @@ 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd | ^ note: 'npp' declared here -Compiling hf_print.f... -Compiling hfreord_pq.f... -Compiling hf1_tran.F... -Compiling hf1_er.F... -Compiling hfnai_er.F... -Compiling case_impl.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/int' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/int' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwints.lock @@ -57610,6 +57539,42 @@ Compiling time.f... Compiling zeroint.F... Compiling missing.f... +Compiling texas_stubs.F... +Compiling uniq_pairs.F... +Compiling transfor.F... +Compiling gencon.f... +Compiling derivat.F... +Compiling convert.f... +Compiling test_calc2.f... +texas_stubs.F:7:0: + + 7 | #define USE_TEXAS +Warning: "USE_TEXAS" redefined +:11:0: + +note: this is the location of the previous definition +Compiling screened_op.F... +Compiling trobsa.F... +uniq_pairs.F:73:72: + + 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) + | 1 +Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:74:72: + + 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) + | 1 +Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:40:72: + + 40 | * bl(ij_uniqe) , nij_uniqe ) + | 1 +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:42:72: + + 42 | * bl(kl_uniqe) , nkl_uniqe ) + | 1 +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) @@ -57710,26 +57675,6 @@ 269 | * bl(ibut2 ),lsss,lsss,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' 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) big_service.F:805:72: 805 | s=zero @@ -57740,426 +57685,361 @@ 805 | s=zero | ^ note: 'zero' was declared here -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 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) -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: +gencon.f:352:72: - 136 | * bl(isbl_copy),maxsize) + 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:366:72: - 158 | * bl(ijpres2),bl(klpres2) ) + 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:370:72: - 158 | * bl(ijpres2),bl(klpres2) ) + 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 158 | * bl(ijpres2),bl(klpres2) ) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 180 | * ibl,bl(ijblock),igo_back ) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 180 | * ibl,bl(ijblock),igo_back ) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 180 | * ibl,bl(ijblock),igo_back ) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 180 | * ibl,bl(ijblock),igo_back ) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 180 | * ibl,bl(ijblock),igo_back ) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +texas_hf.F:470:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:84:72: +Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 84 | * bl(nblock1),nbl1,nbl2,nbl4) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + 470 | * bl(iqorder),bl(isblpoin) ) | 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: +texas_hf.F:470:72: - 122 | * bl(mxsize),bl(mxpair)) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 122 | * bl(mxsize),bl(mxpair)) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:485:72: - 122 | * bl(mxsize),bl(mxpair)) + 485 | * bl(iqorder),ngcont) | 1 -Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:485:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 485 | * bl(iqorder),ngcont) | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:493:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: +Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:493:72: - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'nblok1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 1632 | * bl(nklbd),bl(nkled)) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 1632 | * bl(nklbd),bl(nkled)) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 1632 | * bl(nklbd),bl(nkled)) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 1632 | * bl(nklbd),bl(nkled)) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 1632 | * bl(nklbd),bl(nkled)) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 1632 | * bl(nklbd),bl(nkled)) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 1632 | * bl(nklbd),bl(nkled)) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:379:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 379 | * isbl_size,isbl_point) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:379:72: +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 379 | * isbl_size,isbl_point) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: +texas_hf.F:512:72: - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + 512 | * bl(isbl_split),isplit ) | 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: +texas_hf.F:512:72: - 406 | * bl(isymm),nblspec) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: +texas_hf.F:512:72: - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) | 1 -Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) | 1 -Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:936:72: - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) | 1 -Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1404:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:936:72: - 1404 | * isbl_size,isbl_point) + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1404:72: +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: - 1404 | * isbl_size,isbl_point) + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1455:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: - 1455 | * isbl_size,isbl_point) + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1455:72: +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: - 1455 | * isbl_size,isbl_point) + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1459:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: - 1459 | * bl(map_n0), nbls_n0) + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1459:72: +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: - 1459 | * bl(map_n0), nbls_n0) + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:893:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: - 893 | * isbl_size,isbl_point) + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:893:72: +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:941:72: - 893 | * isbl_size,isbl_point) + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:897:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:941:72: - 897 | * bl(map_n0), nbls_n0) + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:897:72: +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:84:72: - 897 | * bl(map_n0), nbls_n0) + 84 | * bl(nblock1),nbl1,nbl2,nbl4) | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1793:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: - 1793 | * isbl_size,isbl_point) + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1793:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: - 1793 | * isbl_size,isbl_point) + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1815:72: +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: - 1815 | * isbl_size,isbl_point) + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1815:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: - 1815 | * isbl_size,isbl_point) + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1819:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 1819 | * bl(map_n0), nbls_n0) + 122 | * bl(mxsize),bl(mxpair)) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1819:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 1819 | * bl(map_n0), nbls_n0) + 122 | * bl(mxsize),bl(mxpair)) | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1237:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 1237 | * isbl_size,isbl_point) + 122 | * bl(mxsize),bl(mxpair)) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1237:72: +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 1237 | * isbl_size,isbl_point) + 122 | * bl(mxsize),bl(mxpair)) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: +Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: - 1241 | * bl(map_n0), nbls_n0) + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: - 1241 | * bl(map_n0), nbls_n0) + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: +Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: +Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -58460,316 +58340,311 @@ 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) -amshift.F:82:72: - - 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:141:72: - - 141 | * bl(indxx),lni*lnj,lnk*lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:168:72: +spec_calcint.F:102:72: - 168 | * bl(indxx),lni,lnj,lnk,lnl) + 102 | call doblock2(ibl,bl(ijblock),idoit) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:180:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:106:72: - 180 | * bl(indxx),lni,lnj,lnk,lnl) + 106 | call doblock2(kbl,bl(klblock),jdoit) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:195:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:96:72: - 195 | * bl(indxx),lni,lnj,lnk,lnl) + 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:219:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:111:72: - 219 | * bl(indxx),lni,lnj,lnk,lnl) + 111 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:251:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:111:72: - 251 | * bl(indxx),lni,lnj,lnk,lnl) + 111 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:299:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: - 299 | * bl(indxx),lni,lnj,lnk,lnl) + 114 | * isbdo,bl(isbl_split) ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:341:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: - 341 | * bl(indxx),lni,lnj,lnk,lnl) + 114 | * isbdo,bl(isbl_split) ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 114 | * isbdo,bl(isbl_split) ) | 1 -Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:126:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 126 | call get_nparts(isupb,bl(isbl_part),nparts) | 1 -Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:134:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 134 | * bl(isbl_copy) ) | 1 -Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:134:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 134 | * bl(isbl_copy) ) | 1 -Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:136:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 136 | * bl(isbl_copy),maxsize) | 1 -Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:136:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 136 | * bl(isbl_copy),maxsize) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 158 | * bl(ijpres2),bl(klpres2) ) | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 158 | * bl(ijpres2),bl(klpres2) ) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +spec_calcint.F:158:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 158 | * bl(ijpres2),bl(klpres2) ) | 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: +spec_calcint.F:180:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +spec_calcint.F:180:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +spec_calcint.F:180:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 180 | * ibl,bl(ijblock),igo_back ) | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 180 | * ibl,bl(ijblock),igo_back ) | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 180 | * ibl,bl(ijblock),igo_back ) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:485:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 485 | * bl(iqorder),ngcont) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:485:72: +Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 485 | * bl(iqorder),ngcont) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:493:72: +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:493:72: +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nblok1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:379:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 379 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:379:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 379 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +spec_calcint.F:386:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +spec_calcint.F:386:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:406:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 406 | * bl(isymm),nblspec) | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:406:72: - 512 | * bl(isbl_split),isplit ) + 406 | * bl(isymm),nblspec) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 512 | * bl(isbl_split),isplit ) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 512 | * bl(isbl_split),isplit ) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 512 | * bl(isbl_split),isplit ) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 512 | * bl(isbl_split),isplit ) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 512 | * bl(isbl_split),isplit ) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 512 | * bl(isbl_split),isplit ) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 512 | * bl(isbl_split),isplit ) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: +Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1404:72: - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + 1404 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1404:72: - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + 1404 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1455:72: + + 1455 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:936:72: +spec_calcint.F:1455:72: - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + 1455 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:936:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1459:72: - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + 1459 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:937:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1459:72: - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + 1459 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:937:72: +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:893:72: - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + 893 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:938:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:893:72: - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + 893 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:938:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:897:72: - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + 897 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:939:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:897:72: - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + 897 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:939:72: +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1793:72: - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + 1793 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:941:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1793:72: - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + 1793 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:941:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1815:72: - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + 1815 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -Compiling texas_stubs.F... -Compiling uniq_pairs.F... -Compiling transfor.F... -Compiling gencon.f... -Compiling derivat.F... +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1815:72: + + 1815 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) precalc2.F:34:72: 34 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1819:72: + + 1819 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1819:72: + + 1819 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) precalc2.F:42:72: 42 | * nij_uniqe,bl(ij_uniqe_p) ) @@ -58815,16 +58690,36 @@ 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1237:72: + + 1237 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) precalc2.F:357:72: 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1237:72: + + 1237 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) precalc2.F:357:72: 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1241:72: + + 1241 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1241:72: + + 1241 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) precalc2.F:1346:72: 1346 | * nij_uniqe,bl(ij_uniqe_p) ) @@ -58835,6 +58730,11 @@ 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: + + 2234 | * bl(map_ij),bl(map_kl) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) precalc2.F:1390:72: 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) @@ -58845,90 +58745,81 @@ 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -texas_face.F:1064:72: +spec_calcint.F:2234:72: - 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(8) -texas_face.F:1463:48: - - 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then - | 2 -...... - 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -texas_face.F:1552:19: +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: - 1552 | common /ganz/ ll9(9) ,na,nn4(4) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (112 vs 672 bytes) -texas_face.F:1159:19: + 2234 | * bl(map_ij),bl(map_kl) ) + | 1 +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: - 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: + 2234 | * bl(map_ij),bl(map_kl) ) + | 1 +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: - 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: + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: - 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: + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: - 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) -texas_stubs.F:7:0: + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +amshift.F:82:72: - 7 | #define USE_TEXAS -Warning: "USE_TEXAS" redefined -:11:0: + 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:141:72: -note: this is the location of the previous definition -Compiling convert.f... -gencon.f:352:72: + 141 | * bl(indxx),lni*lnj,lnk*lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:168:72: - 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) + 168 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:366:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:180:72: - 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + 180 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:370:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:195:72: - 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + 195 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -Compiling test_calc2.f... -uniq_pairs.F:73:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:219:72: - 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) + 219 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:74:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:251:72: - 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) + 251 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:40:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:299:72: - 40 | * bl(ij_uniqe) , nij_uniqe ) + 299 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:42:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:341:72: - 42 | * bl(kl_uniqe) , nkl_uniqe ) + 341 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -Compiling screened_op.F... -Compiling trobsa.F... +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) trobsa.F:292:72: 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) @@ -58959,6 +58850,44 @@ 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) | 1 Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +texas_face.F:1064:72: + + 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) + | 1 +Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(8) +texas_face.F:1463:48: + + 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then + | 2 +...... + 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +texas_face.F:1552:19: + + 1552 | common /ganz/ ll9(9) ,na,nn4(4) + | 1 +Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (112 vs 672 bytes) +texas_face.F:1159:19: + + 1159 | common /ganz/ lcore,iov,last,nganz(67) + | 1 +Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (560 vs 672 bytes) +texas_face.F:523:25: + + 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (1520016 vs 24 bytes) +texas_face.F:1757:25: + + 1757 | common /ctxs_index/ maxsh,ifp,inx(1) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) +texas_face.F:1917:25: + + 1917 | common /ctxs_index/ maxsh,ifp,inx(1) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) @@ -59217,6 +59146,11 @@ Compiling ecp_int1.F... Compiling ecp_int2.F... Compiling ecp_integral.F... +Compiling ecp_matpi.F... +Compiling ecp_matpr.F... +Compiling ecp_radint0.F... +Compiling ecp_radint1.F... +Compiling ecp_radint2.F... ecp_cart_xpd.F:117:32: 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) @@ -59225,21 +59159,6 @@ 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) -ecp_c2snorm.F:42:72: - - 42 | wa = wa/sqrt(wb*wc) - | ^ -Warning: 'wa' may be used uninitialized [-Wmaybe-uninitialized] -ecp_c2snorm.F:20:25: - - 20 | double precision wa,wb,wc,zero,half - | ^ -note: 'wa' was declared here -Compiling ecp_matpi.F... -Compiling ecp_matpr.F... -Compiling ecp_radint0.F... -Compiling ecp_radint1.F... -Compiling ecp_radint2.F... Compiling ecp_s2ccoef.f... Compiling ecp_s2cnorm.F... Compiling ecp_so_ang.F... @@ -59257,6 +59176,16 @@ Compiling ecp_t2_p0pow.F... Compiling ecp_t2_p1pow.F... Compiling ecp_up_k.f... +ecp_c2snorm.F:42:72: + + 42 | wa = wa/sqrt(wb*wc) + | ^ +Warning: 'wa' may be used uninitialized [-Wmaybe-uninitialized] +ecp_c2snorm.F:20:25: + + 20 | double precision wa,wb,wc,zero,half + | ^ +note: 'wa' was declared here Compiling ecp_local0.F... Compiling ecp_local1.F... Compiling ecp_local2.F... @@ -59276,6 +59205,7 @@ Compiling ecp_grad_b.F... Compiling ecp_hessian.F... Compiling ecp_int2_k.F... +Compiling ecp_local2_k.F... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) @@ -59286,7 +59216,6 @@ 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac | ^ note: 'prefac' was declared here -Compiling ecp_local2_k.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/ecp' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/ecp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwints.lock @@ -59319,21 +59248,6 @@ Compiling hnd_ddtxyz.F... Compiling hnd_hlf_ij.F... Compiling hnd_dervxyz.F... -hnd_sxyz.F:18:52: - - 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz - | ^ -Warning: 'bx' may be used uninitialized [-Wmaybe-uninitialized] -hnd_sxyz.F:18:56: - - 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz - | ^ -Warning: 'by' may be used uninitialized [-Wmaybe-uninitialized] -hnd_sxyz.F:18:60: - - 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz - | ^ -Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] Compiling hnd_initdd.F... Compiling hnd_dd1emem.F... Compiling hnd_stvintdd.F... @@ -59355,6 +59269,25 @@ Compiling hnd_giaspd.F... Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... +Compiling hnd_xyzgia.F... +hnd_sxyz.F:18:52: + + 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz + | ^ +Warning: 'bx' may be used uninitialized [-Wmaybe-uninitialized] +hnd_sxyz.F:18:56: + + 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz + | ^ +Warning: 'by' may be used uninitialized [-Wmaybe-uninitialized] +hnd_sxyz.F:18:60: + + 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz + | ^ +Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hnd_giahnd.F... +Compiling hnd_giaxyz.F... +Compiling hnd_jkwrys.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -59379,6 +59312,7 @@ 81 | gnm(ig,1,n+1,2)=b00(ig,n)*gnm(ig,1,n,1)+d00(ig,1)*gnm(ig,1,n+1,1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling hnd_spdgia.F... hnd_giagnm.F:82:29: 79 | do 100 n=2,nmax-1 @@ -59451,18 +59385,13 @@ 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_xyzgia.F... -Compiling hnd_giahnd.F... -Compiling hnd_giaxyz.F... -Compiling hnd_jkwrys.F... -Compiling hnd_spdgia.F... Compiling hnd_pso.F... Compiling hnd_ops.F... Compiling hnd_dso.F... Compiling hnd_wleg.F... Compiling hnd_herxyz.F... -Compiling hnd_init_1eelec.F... Compiling hnd_init_dso.F... +Compiling hnd_init_1eelec.F... Compiling hnd_init_1emtpl.F... Compiling hnd_init_pso.F... Compiling hnd_init_ops.F... @@ -59503,11 +59432,11 @@ Compiling rel_pot2.F... Compiling rel_2e4c_sf.F... Compiling rel_LLSS.F... -Compiling rel_SSLL.F... rel_onel.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_SSLL.F... rel_onel.F:14:19: 14 | c:tex- \nonumber \\ @@ -59517,25 +59446,25 @@ 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... -Compiling rel_oneld.F... Compiling rel_LLSSd.F... -rel_oneld_cosmo.F:9:19: +Compiling rel_SSLLd.F... +Compiling rel_SSSSd.F... +rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -rel_oneld_cosmo.F:14:19: +rel_oneld.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_SSLLd.F... -Compiling rel_SSSSd.F... -rel_oneld.F:9:19: +rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -rel_oneld.F:14:19: +rel_oneld_cosmo.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space @@ -59561,11 +59490,6 @@ Compiling int_pxvp_ga.F... Compiling int_1edkso_ga.F... Compiling bas_create_uncont.F... -int_1edk_ga.F:194:13: - - 194 | info = ga_cholesky('L',tempg_a,-1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) dk_input.F:110:61: 108 | if (.not. rtdb_put(rtdb, 'doug_kroll', mt_log, 1, dk_run)) @@ -59579,6 +59503,11 @@ 182 | info = ga_cholesky('L',tempg_a,-1) | 1 Warning: More actual than formal arguments in procedure call at (1) +int_1edk_ga.F:194:13: + + 194 | info = ga_cholesky('L',tempg_a,-1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/dk' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/dk' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwints.lock @@ -59617,6 +59546,13 @@ Compiling creded.F... Compiling square.F... Compiling tramad.F... +Compiling datoms.F... +Compiling guess_mem.F... +Compiling starcd.F... +Compiling writel.F... +Compiling printbasis.F... +Compiling atscf_ecp.F... +Compiling atscf_atscf.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -59635,13 +59571,6 @@ 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt | ^ note: 'tt' was declared here -Compiling datoms.F... -Compiling guess_mem.F... -Compiling starcd.F... -Compiling writel.F... -Compiling printbasis.F... -Compiling atscf_ecp.F... -Compiling atscf_atscf.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/atomscf' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/atomscf' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libguess.lock @@ -59668,11 +59597,27 @@ Compiling schwarz_pr.F... Compiling ga_orth_mos.F... Compiling schwarz_tidy.F... -Compiling int2e_balance.F... Compiling vectors.F... +Compiling int2e_balance.F... Compiling scf_sym_scr.F... Compiling ga_cont_blk.F... Compiling mull_pop.F... +Compiling matrix_exp.F... +Compiling scf_pstat.F... +Compiling schwarz_max.F... +Compiling movecs_proj.F... +Compiling movecs_rotate.F... +Compiling movecs_molden.F... +Compiling ao_fock_2e.F... +Compiling movecs_lock.F... +Compiling fock_2e.F... +Compiling fock_2e_et.F... +Compiling fock_2e_a.F... +Compiling print_aoints.F... +Compiling fock_2e_b.F... +Compiling fock_upd_blk.F... +Compiling fock_2e_cdf.F... +Compiling fock_get_blk.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -59689,15 +59634,14 @@ 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -scf_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 matrix_exp.F... +Compiling scf_vec_guess.F... +Compiling rohf.F... +Compiling rohf_nr_sol.F... +Compiling rohf_wrap.F... +Compiling rohf_k2cf.F... +Compiling rohf_precon.F... +Compiling rohf_canon.F... +Compiling rohf_shift.F... scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -59706,7 +59650,6 @@ 52 | if (.not. rtdb_put(rtdb, 'scf:maxiter', mt_int, 1, maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling scf_pstat.F... scf_input.F:79:64: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -59715,6 +59658,26 @@ 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +scf_lindep.F:69:51: + + 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 2 +...... + 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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 rohf_step.F... +Compiling rohf_rotate.F... +Compiling scf_get_info.F... +Compiling rohf_hscale.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -59731,55 +59694,6 @@ 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling schwarz_max.F... -Compiling movecs_proj.F... -Compiling movecs_rotate.F... -Compiling movecs_molden.F... -Compiling ao_fock_2e.F... -Compiling movecs_lock.F... -Compiling fock_2e.F... -Compiling fock_2e_et.F... -Compiling fock_2e_a.F... -Compiling print_aoints.F... -movecs_lock.F:77:26: - - 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) - | 2 -...... - 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling fock_2e_b.F... -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_upd_blk.F... -Compiling fock_2e_cdf.F... -Compiling fock_get_blk.F... -Compiling scf_vec_guess.F... -Compiling rohf.F... -mull_pop.F:162:44: - - 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) - | 2 -...... - 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mull_pop.F:177:40: - - 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) - | 2 - 176 | do i = 1,nbf_at - 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling rohf_nr_sol.F... fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -59828,7 +59742,20 @@ 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 rohf_wrap.F... +Compiling fock_2e_file.F... +Compiling rohf_hxx.F... +Compiling rohf_fock.F... +Compiling rohf_fock2g.F... +Compiling scf_movecs.F... +Compiling rohf_h1e.F... +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) scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -59925,31 +59852,30 @@ 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_canon.F... -Compiling rohf_k2cf.F... -Compiling rohf_precon.F... -Compiling rohf_shift.F... -Compiling rohf_step.F... -Compiling rohf_rotate.F... -Compiling scf_get_info.F... -Compiling rohf_hscale.F... -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... Compiling rohf_hessv2.F... Compiling rohf_dens.F... +Compiling movecs_phase.F... +Compiling riscf_fock.F... +Compiling riscf_init.F... +Compiling riscf_list.F... +Compiling riscf_tidy.F... +mull_pop.F:162:44: + + 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) + | 2 +...... + 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +mull_pop.F:177:40: + + 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) + | 2 + 176 | do i = 1,nbf_at + 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -59998,9 +59924,22 @@ 102 | $ zero, crohf_g_fpv) | 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... +scf_movecs.F:94:40: + + 16 | $ g_movecs)) + | 2 +...... + 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf.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_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -60009,7 +59948,43 @@ 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling riscf_list.F... +scf_get_info.F:363:58: + + 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) + | 1 +...... + 550 | $ MT_LOG, 1, okeep)) okeep = .false. + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling riscf_trans.F... +Compiling do_riscf.F... +Compiling riscf_dovecs.F... +Compiling rohf_scat.F... +Compiling uhf.F... +Compiling uhf_hessv.F... +Compiling fock_2e_rep.F... +Compiling uhf_hessv2.F... +Compiling print_integ_list.F... +Compiling print_1eints.F... +Compiling riscf_square.F... +Compiling riscf_io.F... +Compiling movecs_pr_anal.F... +Compiling rohf_lagr.F... +Compiling rohf_diis.F... +Compiling rhf_fock.F... +Compiling multipole.F... +Compiling ga_mat_to_vec.F... +Compiling movecs_frag.F... +Compiling localize.F... +Compiling int_dip_ga.F... +riscf_trans.F:96:61: + + 64 | call ga_get (g_indx, i, i, j, j, indx, 1) + | 2 +...... + 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)). rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -60042,18 +60017,62 @@ 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling riscf_tidy.F... -Compiling riscf_trans.F... -Compiling do_riscf.F... -Compiling riscf_dovecs.F... -scf_movecs.F:94:40: +vectors.F:1308:40: - 16 | $ g_movecs)) - | 2 + 1302 | ierr = eaf_read(unitno, offset, len1,lgth) + | 2 ...... - 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) + 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +vectors.F:1162:41: + + 1156 | ierr = eaf_write(unitno, offset, len1,lgth) + | 2 +...... + 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +vectors.F:195:43: + + 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +vectors.F:77:41: + + 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +vectors.F:851:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 851 | call ga_inquire(g_a, type, nrow, ncol) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:868:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 868 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:952:50: + + 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then + | 2 +...... + 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -60166,120 +60185,22 @@ 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)). -riscf_trans.F:96:61: - - 64 | call ga_get (g_indx, i, i, j, j, indx, 1) - | 2 -...... - 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)). -vectors.F:1308:40: - - 1302 | ierr = eaf_read(unitno, offset, len1,lgth) - | 2 -...... - 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). -vectors.F:1162:41: - - 1156 | ierr = eaf_write(unitno, offset, len1,lgth) - | 2 -...... - 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). -vectors.F:195:43: - - 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) - | 1 -...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -vectors.F:77:41: - - 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) - | 1 -...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -vectors.F:851:22: - - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 851 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:868:22: - - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 868 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:952:50: - - 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then - | 2 -...... - 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling rohf_scat.F... -Compiling uhf.F... -Compiling uhf_hessv.F... -Compiling fock_2e_rep.F... -Compiling uhf_hessv2.F... -Compiling print_integ_list.F... -Compiling print_1eints.F... -Compiling riscf_square.F... -Compiling riscf_io.F... -Compiling movecs_pr_anal.F... -Compiling rohf_lagr.F... -Compiling rohf_diis.F... -rohf_diis.F:164:23: - - 164 | $ g_movecs, 0.d0, g_tmp ) - | 1 -...... - 414 | $ g_tmp2, 0.d0, g_tmp1 ) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_diis.F:167:54: - - 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, - | 1 -...... - 413 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_fock, - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_diis.F:174:34: - - 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, - | 1 -Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) -riscf_square.F:75:57: - - 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) - | 2 -...... - 75 | call ga_get (g_three, first, last, in, in, three, nint) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling rhf_fock.F... +Compiling fock_xc.F... +Compiling fock_j_fit.F... +Compiling rohf_jkfac.F... +Compiling uhf_jkfac.F... +Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... +Compiling ga_get2eri.F... +Compiling scf_frozemb.F... +Compiling print_integrals.F... +Compiling rohf_hessv2_ext.F... +Compiling rohf_hessv3_ext.F... +Compiling uhf_hessv2_ext.F... +Compiling uhf_precond_ext.F... +Compiling scf_dump_evp_input.F... +Compiling cosmo_fock.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -60320,22 +60241,72 @@ 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 multipole.F... -Compiling ga_mat_to_vec.F... -Compiling movecs_frag.F... -Compiling localize.F... -Compiling int_dip_ga.F... -Compiling fock_xc.F... -Compiling fock_j_fit.F... -Compiling rohf_jkfac.F... -Compiling uhf_jkfac.F... -Compiling rohf_hessv3.F... -Compiling fock_2e_cam.F... -fock_j_fit.F:17:45: +Making all in fast +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' +riscf_square.F:75:57: - 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) + 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) + | 2 +...... + 75 | call ga_get (g_three, first, last, in, in, three, nint) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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) +fock_2e_cam.F:118:49: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:118:55: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:134:51: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:134:57: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:140:50: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:140:56: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_xc.F:117:54: 103 | & calc_type)) then @@ -60386,26 +60357,6 @@ 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 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... -Compiling scf_dump_evp_input.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 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' rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -60459,54 +60410,120 @@ 69 | $ pflg, g_movecs, oskel, noskew, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -fock_2e_cam.F:118:49: +fock_j_fit.F:17:45: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 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) +rohf_diis.F:164:23: + + 164 | $ g_movecs, 0.d0, g_tmp ) + | 1 ...... - 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, - | 1 + 414 | $ g_tmp2, 0.d0, g_tmp1 ) + | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:118:55: +rohf_diis.F:167:54: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, + | 1 ...... - 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, - | 1 + 413 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_fock, + | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:134:51: +rohf_diis.F:174:34: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 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) +rohf_hessv3_ext.F:88:11: + + 88 | & g_movecs, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +rohf_hessv3_ext.F:429:11: + + 429 | & g_movecs, ! in : MO coefficients + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +localize.F:78:24: + + 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) + | 1 ...... - 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 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) -fock_2e_cam.F:134:57: +localize.F:80:24: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 80 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) + | 1 ...... - 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 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) -fock_2e_cam.F:140:50: +localize.F:85:24: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 85 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) + | 1 ...... - 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 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) -fock_2e_cam.F:140:56: +localize.F:87:24: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 87 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) + | 1 ...... - 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 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) uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -60595,95 +60612,6 @@ 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) -rohf_hessv3_ext.F:88:11: - - 88 | & g_movecs, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -rohf_hessv3_ext.F:429:11: - - 429 | & g_movecs, ! in : MO coefficients - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -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[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' uhf_hessv2_ext.F:4115:72: 4115 | & GA_ERR) @@ -60694,6 +60622,7 @@ 2779 | & GA_ERR) | 1 Warning: Missing actual argument for argument '_formal_8' at (1) +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' Compiling fock_2e_task.F... Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... @@ -60726,6 +60655,20 @@ 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) +Compiling xlm_poles.F... +Compiling cheby.F... +Compiling fastj.F... +Compiling anlfit.F... +Compiling cart_trans.F... +Compiling gauleg.f... +Compiling solver.F... +Compiling vsint.F... +Compiling pot_shell.F... +Compiling fastj_direct.F... +Compiling fastj_range.f... +Compiling newfmm.F... +Compiling potential.F... +Compiling sint.F... ao_replicated.F:988:72: 988 | do i = ilo, ihi @@ -60746,20 +60689,16 @@ 916 | integer ilo, ihi, inprim, ingen, itype | ^ note: 'ihi' declared here -Compiling xlm_poles.F... -Compiling cheby.F... -Compiling fastj.F... -Compiling anlfit.F... -Compiling cart_trans.F... -Compiling gauleg.f... -Compiling solver.F... -Compiling vsint.F... -Compiling pot_shell.F... -Compiling fastj_direct.F... -Compiling fastj_range.f... -Compiling newfmm.F... -Compiling potential.F... -Compiling sint.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 sint.F:146:72: 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) @@ -60800,26 +60739,22 @@ 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -vsint.F:999:72: - - 999 | n4=n5 - | ^ -Warning: 'n5' is used uninitialized [-Wuninitialized] -vsint.F:999:11: - - 999 | n4=n5 - | ^ -note: 'n5' was declared here -anlfit.F:615:72: +newfmm.F:1152:26: - 615 | D(1)=PTWO - | ^ -Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] -anlfit.F:598:42: + 999 | call ifill(ncells,.false.,log_mb(k_probe),1) + | 2 +...... + 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +newfmm.F:1152:30: - 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) - | ^ -note: 'ptwo' was declared here + 999 | call ifill(ncells,.false.,log_mb(k_probe),1) + | 2 +...... + 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -60836,22 +60771,16 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -newfmm.F:1152:26: +anlfit.F:615:72: - 999 | call ifill(ncells,.false.,log_mb(k_probe),1) - | 2 -...... - 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -newfmm.F:1152:30: + 615 | D(1)=PTWO + | ^ +Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] +anlfit.F:598:42: - 999 | call ifill(ncells,.false.,log_mb(k_probe),1) - | 2 -...... - 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). + 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) + | ^ +note: 'ptwo' was declared here anlfit.F:615:72: 615 | D(1)=PTWO @@ -60882,6 +60811,37 @@ 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-mpich/src/ddscf' +newfmm.F:580:72: + + 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) + | ^ +Warning: 'xo' may be used uninitialized [-Wmaybe-uninitialized] +newfmm.F:530:37: + + 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 fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -60942,37 +60902,6 @@ 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, | ^ note: 'z' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'xo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:37: - - 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 @@ -61059,6 +60988,14 @@ 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +mointdriver.F:96:28: + + 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) + | 2 +...... + 96 | $ 1, odisk)) odisk = .false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). moints_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -61091,22 +61028,6 @@ 57 | call ga_dgop(msg_moints_stats_5,mi_mintask,1,'min') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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) -mointdriver.F:96:28: - - 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) - | 2 -...... - 96 | $ 1, odisk)) odisk = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). direct_mp2.F:118:58: 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -61144,6 +61065,14 @@ 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... @@ -61448,6 +61377,14 @@ 209 | & mt_int, 1, iterations)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +xc_inp.F: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)) @@ -61464,14 +61401,6 @@ 1114 | if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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 @@ -61502,27 +61431,11 @@ Compiling dft_spinflip.F... Compiling dft_quickguess.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft' -dft_frac_mo.F:59:9: - - 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) - | 2 -...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_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_nwmolden.F:98:30: - - 57 | call ga_brdcst(2020, io_res, inntsize, 0) - | 2 -...... - 98 | call ga_brdcst(1984, eval, ispin, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -61571,22 +61484,22 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_main0d.F:118:59: +dft_frac_mo.F:59:9: - 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) - | 2 + 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) + | 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: + 59 | & dbl_mb(k_occ)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_nwmolden.F:98:30: - 134 | if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb)) - | 2 + 57 | call ga_brdcst(2020, io_res, inntsize, 0) + | 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)). + 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_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) @@ -61608,6 +61521,22 @@ 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +dft_main0d.F:118:59: + + 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)) @@ -61722,9 +61651,9 @@ Compiling diis_bld12.F... Compiling diis_bsolve.F... Compiling diis_core.F... +Compiling diis_driver.F... Compiling diis_hamwgt.F... Compiling dft_fdist_init.F... -Compiling diis_driver.F... Compiling cdft_util.F... dft_densm.F:103:59: @@ -61760,10 +61689,10 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft' Making all in scf_dft_cg make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft_cg' -Compiling dft_cscf.F... Compiling dft_cg_answer.F... -Compiling dft_cg_info.F... +Compiling dft_cscf.F... Compiling dft_cg_guess.F... +Compiling dft_cg_info.F... Compiling dft_cg_solve.F... Compiling dft_get_conv_info.F... Compiling dft_roks_energy.F... @@ -61775,11 +61704,6 @@ Compiling dft_roks_search_precond.F... Compiling dft_roks_step_energy.F... Compiling dft_uks_energy.F... -Compiling dft_uks_hessv_2e.F... -Compiling dft_uks_hessv.F... -Compiling dft_uks_nr_solve.F... -Compiling dft_uks_search_precond.F... -Compiling dft_uks_step_energy.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -61788,6 +61712,9 @@ 39 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling dft_uks_hessv_2e.F... +Compiling dft_uks_hessv.F... +Compiling dft_uks_nr_solve.F... dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -61796,6 +61723,8 @@ 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_step_energy.F... +Compiling dft_uks_search_precond.F... dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then @@ -61804,6 +61733,14 @@ 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dft_cg_solve.F:120:11: + + 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. + | 2 +...... + 120 | & ssmear))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -61852,14 +61789,6 @@ 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)). -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 @@ -61898,21 +61827,29 @@ Compiling dft_mxovlso.F... Compiling grad_force_so.F... Compiling dft_gradients_so.F... -Compiling vectors_so.F... Compiling grad_dens_so.F... +Compiling vectors_so.F... Compiling grad1_so.F... Compiling diis_driver_so.F... Compiling diis_bsolve_so.F... Compiling diis_bld12_so.F... +Compiling diis_core_so.F... Compiling diis_hamwgt_so.F... Compiling diis_refvec_so.F... -Compiling diis_core_so.F... 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... +Compiling getv_dftxc.F... +Compiling sym_mo_adapt_so.F... +Compiling sym_char_tab_so.F... +Compiling scf_sym_adap_so.F... +Compiling sym_mo_ap_op_so.F... +Compiling sym_op_clsfy_so.F... +Compiling ga_orth_mos_so.F... +Compiling ga_orthog_so.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -61945,6 +61882,7 @@ 32 | call ga_get(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling sym_op_cname_so.F... diis_refvec_so.F:42:41: 20 | call ga_put(g_err(1),1,1,1,1,0.d0,1) @@ -61977,12 +61915,11 @@ 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_dftxc.F... -Compiling sym_mo_adapt_so.F... -Compiling sym_char_tab_so.F... -Compiling scf_sym_adap_so.F... -Compiling sym_mo_ap_op_so.F... -Compiling sym_op_clsfy_so.F... +Compiling grad_dens_so2.F... +Compiling dft_scf_utils_so.F... +Compiling xc_exso.F... +Compiling dft_frac_mo_so.F... +Compiling getv_coul_cd.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -62007,7 +61944,6 @@ 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) -Compiling ga_orth_mos_so.F... dft_gradients_so.F:526:33: 524 | call intd_init(rtdb,2,nmo) @@ -62016,8 +61952,21 @@ 526 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling ga_orthog_so.F... -Compiling sym_op_cname_so.F... +dft_frac_mo_so.F:59:9: + + 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) + | 2 +...... + 59 | & dbl_mb(k_occ)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sym_mo_adapt_so.F:436:30: + + 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') + | 2 + 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) grad_force_so.F:269:63: 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -62026,11 +61975,6 @@ 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)). -Compiling grad_dens_so2.F... -Compiling dft_scf_utils_so.F... -Compiling dft_frac_mo_so.F... -Compiling xc_exso.F... -Compiling getv_coul_cd.F... dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -62063,13 +62007,6 @@ 1885 | & mt_dbl, -etold+etnew, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sym_mo_adapt_so.F:436:30: - - 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') - | 2 - 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) dft_scf_so.F:2315:53: 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) @@ -62086,14 +62023,6 @@ 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) -dft_frac_mo_so.F:59:9: - - 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) - | 2 -...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -62124,11 +62053,11 @@ Compiling dft_mem3c.F... Compiling dft_fitcd.F... Compiling dft_fitvc.F... -Compiling dft_genspm.F... Compiling dft_get2eri.F... Compiling dft_getspm.F... Compiling dft_getvc.F... Compiling dft_n3c.F... +Compiling dft_genspm.F... dft_fitcd.F:93:33: 91 | call ycopy(nbf_cd*nfit, Tvec, 1, dbl_mb(iTvec), 1) @@ -62211,8 +62140,8 @@ Compiling qdist.F... Compiling scat_mat.F... Compiling setACmat.F... -Compiling xc_becke88.F... Compiling xc_dirac.F... +Compiling xc_becke88.F... Compiling xc_bnl.F... Compiling xc_dirac_screened.F... Compiling xc_fitv.F... @@ -62220,14 +62149,21 @@ Compiling xc_lebedev.F... Compiling xc_lyp88.F... Compiling xc_perdew91.F... -Compiling xc_pw91lda.F... Compiling xc_perdew86.F... +Compiling xc_pw91lda.F... Compiling xc_pw91ldag.F... Compiling xc_rhogen.F... Compiling xc_tabcd.F... Compiling xc_vwn_1.F... Compiling xc_vwn_1_rpa.F... Compiling xc_vwn_2.F... +Compiling xc_vwn_3.F... +Compiling xc_vwn_4.F... +Compiling xc_vwn_5.F... +Compiling xc_eval_fnl.F... +Compiling xc_fd.F... +Compiling xc_pbe96.F... +Compiling xc_hcth.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -62236,11 +62172,22 @@ 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_vwn_3.F... -Compiling xc_vwn_4.F... -Compiling xc_vwn_5.F... -Compiling xc_eval_fnl.F... -Compiling xc_fd.F... +Compiling xc_xpbe96.F... +Compiling xc_xpw91.F... +Compiling xc_tarad.F... +Compiling xc_murakn.F... +Compiling xc_mitani.F... +Compiling xc_signf.F... +Compiling xc_mitani_dmr.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_sic_pert.F... xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, @@ -62251,73 +62198,72 @@ 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -Compiling xc_pbe96.F... -Compiling xc_hcth.F... -Compiling xc_xpbe96.F... -Compiling xc_xpw91.F... -Compiling xc_tarad.F... -Compiling xc_murakn.F... -Compiling xc_mitani.F... -Compiling xc_mitani_dmr.F... -Compiling xc_signf.F... -xc_pbe96.F:1424:72: +Compiling xc_sic.F... +Compiling localize_sic.F... +Compiling xc_optx.F... +Compiling xc_optc.F... +Compiling xc_atomblock.F... +Compiling xc_replicated.F... +Compiling xc_ft97.F... +Compiling xc_lb94.F... +Compiling xc_cs00.F... +Compiling xc_op.F... +Compiling xc_kop.F... +Compiling xc_bc95.F... +Compiling xc_xm05.F... +Compiling xc_cm05.F... +Compiling xc_xpw6.F... +Compiling xc_xvs98.F... +Compiling xc_cvs98.F... +Compiling xc_xm06.F... +Compiling xc_cm06.F... +Compiling xc_spbe96.F... +xc_cm05.F:350:72: - 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) | ^ -Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:30:26: +Warning: 'sss1' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:36: - 30 | double precision fac, facl - | ^ -note: 'fac' was declared here -xc_pbe96.F:934:13: + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^ +note: 'sss1' was declared here +xc_cm05.F:350:72: - 934 | if (id_cpbe.eq.3) then - | ^ -Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:24:31: + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) + | ^ +Warning: 'sss2' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:42: - 24 | integer ipol, nq, id_cpbe - | ^ -note: 'id_cpbe' was declared here -xc_pbe96.F:374:36: + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^ +note: 'sss2' was declared here +xc_cm05.F:350:72: - 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then - | ^ -Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:18: + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) + | ^ +Warning: 'sss3' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:48: - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'lfac' was declared here -xc_pbe96.F:1423:13: + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^ +note: 'sss3' was declared here +xc_cm05.F:350:72: - 1423 | if (nlfac) then - | ^ -Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:25: + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) + | ^ +Warning: 'sss4' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:54: - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'nlfac' was declared here -Compiling xc_gill96.F... -Compiling xc_xmpw91.F... -Compiling xc_xpkzb99.F... -Compiling xc_cpkzb99.F... -Compiling xc_cMpbe96.F... -Compiling xc_xtpss03.F... -Compiling xc_oep.F... -Compiling xc_ctpss03.F... -Compiling xc_sic_pert.F... -Compiling xc_sic.F... -Compiling localize_sic.F... -Compiling xc_optx.F... -Compiling xc_optc.F... + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^ +note: 'sss4' was declared here xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac | ^ Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] +Compiling xc_kt1.F... xc_pbe96.F:30:26: 30 | double precision fac, facl @@ -62348,26 +62294,12 @@ 1423 | if (nlfac) then | ^ Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] +Compiling xc_ssbD_1.F... xc_pbe96.F:28:25: 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here -Compiling xc_atomblock.F... -Compiling xc_replicated.F... -Compiling xc_ft97.F... -Compiling xc_lb94.F... -Compiling xc_cs00.F... -Compiling xc_op.F... -Compiling xc_kop.F... -Compiling xc_bc95.F... -Compiling xc_xm05.F... -Compiling xc_cm05.F... -Compiling xc_xpw6.F... -Compiling xc_xvs98.F... -Compiling xc_cvs98.F... -Compiling xc_xm06.F... -Compiling xc_cm06.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -62478,54 +62410,8 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here -Compiling xc_spbe96.F... -Compiling xc_kt1.F... -Compiling xc_ssbD_1.F... Compiling xc_s12x.F... Compiling xc_cams12x.F... -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss1' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:36: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^ -note: 'sss1' was declared here -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss2' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:42: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^ -note: 'sss2' was declared here -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss3' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:48: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^ -note: 'sss3' was declared here -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss4' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:54: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^ -note: 'sss4' was declared here -Compiling xc_camb88.F... -Compiling xc_att_xc.F... -Compiling xc_camxpbe96.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -62566,6 +62452,9 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp4' was declared here +Compiling xc_camb88.F... +Compiling xc_att_xc.F... +Compiling xc_camxpbe96.F... Compiling xc_camxlsd.F... Compiling xc_xwpbe.F... Compiling hse08fx.F... @@ -62573,103 +62462,110 @@ Compiling xc_xmvs15.F... Compiling xc_xm11.F... Compiling xc_xmn12.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: +Compiling xc_xmn15.F... +Compiling xc_csogga.F... +Compiling xc_cm11.F... +Compiling steric_energy.F... +xc_csogga.F:65:31: - 30 | double precision fac, facl - | ^ -note: 'fac' was declared here -xc_pbe96.F:934:13: + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +Warning: 'cca[1]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:190:72: - 934 | if (id_cpbe.eq.3) then - | ^ -Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:24:31: + 190 | fa2 = CcA(2) *Ffrac**F2 + | ^ +Warning: 'cca[2]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: - 24 | integer ipol, nq, id_cpbe + 65 | double precision CcA(0:5),CcB(0:5) | ^ -note: 'id_cpbe' was declared here -xc_pbe96.F:374:36: +note: 'cca[2]' was declared here +xc_csogga.F:191:72: - 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then - | ^ -Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:18: + 191 | fa3 = CcA(3) *Ffrac**F3 + | ^ +Warning: 'cca[3]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'lfac' was declared here -xc_pbe96.F:1423:13: + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[3]' was declared here +xc_csogga.F:192:72: - 1423 | if (nlfac) then - | ^ -Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:25: + 192 | fa4 = CcA(4) *Ffrac**F4 + | ^ +Warning: 'cca[4]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'nlfac' was declared here -xc_pbe96.F:1169:72: + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[4]' was declared here +xc_csogga.F:193:72: - 1169 | D + d3fAtnumdt2dA/fAtden + 193 | fa5 = CcA(5) *Ffrac**F5 | ^ -Warning: 'dfatnumda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:107:51: +Warning: 'cca[5]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: - 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA - | ^ -note: 'dfatnumda' was declared here -xc_pbe96.F:1169:72: + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[5]' was declared here +xc_csogga.F:65:40: - 1169 | D + d3fAtnumdt2dA/fAtden + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +Warning: 'ccb[1]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:196:72: + + 196 | fb2 = CcB(2) *Fexp**F2 | ^ -Warning: 'dfatnumdt' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:107:40: +Warning: 'ccb[2]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: - 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA + 65 | double precision CcA(0:5),CcB(0:5) | ^ -note: 'dfatnumdt' was declared here -xc_pbe96.F:1085:72: +note: 'ccb[2]' was declared here +xc_csogga.F:197:72: - 1085 | fAtden3 = fAtden2*fAtden + 197 | fb3 = CcB(3) *Fexp**F3 | ^ -Warning: 'fatden2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:124:30: +Warning: 'ccb[3]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: - 124 | double precision fAtden2 - | ^ -note: 'fatden2' was declared here -xc_pbe96.F:1169:72: + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[3]' was declared here +xc_csogga.F:198:72: - 1169 | D + d3fAtnumdt2dA/fAtden + 198 | fb4 = CcB(4) *Fexp**F4 | ^ -Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:34: +Warning: 'ccb[4]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^ -note: 'd2fatnumdt2' was declared here -xc_pbe96.F:1181:72: + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[4]' was declared here +xc_csogga.F:199:72: - 1181 | B (fAtden4) + 199 | fb5 = CcB(5) *Fexp**F5 | ^ -Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:48: +Warning: 'ccb[5]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^ -note: 'd2fatnumdtda' was declared here -Compiling xc_xmn15.F... -Compiling xc_csogga.F... + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[5]' was declared here +Compiling xc_3rd_deriv.F... +Compiling xc_xpw86.F... +Compiling xc_xb86b.F... xc_xsogga.F:278:72: 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 | ^ Warning: 'cxa0' may be used uninitialized [-Wmaybe-uninitialized] +Compiling xc_xdm.F... +Compiling ts_eval_fnl.F... xc_xsogga.F:56:27: 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 @@ -62775,111 +62671,56 @@ 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^ note: 'cxb5' was declared here -Compiling xc_cm11.F... -Compiling steric_energy.F... -Compiling xc_3rd_deriv.F... -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -Warning: 'cca[1]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:190:72: - - 190 | fa2 = CcA(2) *Ffrac**F2 - | ^ -Warning: 'cca[2]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[2]' was declared here -xc_csogga.F:191:72: - - 191 | fa3 = CcA(3) *Ffrac**F3 - | ^ -Warning: 'cca[3]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[3]' was declared here -xc_csogga.F:192:72: +Compiling ts_tf.F... +Compiling ts_vw.F... +Compiling xc_xn12.F... +Compiling xc_xscan.F... +xc_pbe96.F:1424:72: - 192 | fa4 = CcA(4) *Ffrac**F4 + 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac | ^ -Warning: 'cca[4]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: +Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:30:26: - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[4]' was declared here -xc_csogga.F:193:72: + 30 | double precision fac, facl + | ^ +note: 'fac' was declared here +xc_pbe96.F:934:13: - 193 | fa5 = CcA(5) *Ffrac**F5 - | ^ -Warning: 'cca[5]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: + 934 | if (id_cpbe.eq.3) then + | ^ +Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:24:31: - 65 | double precision CcA(0:5),CcB(0:5) + 24 | integer ipol, nq, id_cpbe | ^ -note: 'cca[5]' was declared here -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -Warning: 'ccb[1]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:196:72: - - 196 | fb2 = CcB(2) *Fexp**F2 - | ^ -Warning: 'ccb[2]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[2]' was declared here -xc_csogga.F:197:72: - - 197 | fb3 = CcB(3) *Fexp**F3 - | ^ -Warning: 'ccb[3]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[3]' was declared here -xc_csogga.F:198:72: +note: 'id_cpbe' was declared here +xc_pbe96.F:374:36: - 198 | fb4 = CcB(4) *Fexp**F4 - | ^ -Warning: 'ccb[4]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: + 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then + | ^ +Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:18: - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[4]' was declared here -xc_csogga.F:199:72: + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'lfac' was declared here +xc_pbe96.F:1423:13: - 199 | fb5 = CcB(5) *Fexp**F5 - | ^ -Warning: 'ccb[5]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: + 1423 | if (nlfac) then + | ^ +Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:25: - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[5]' was declared here -Compiling xc_xpw86.F... -Compiling xc_xb86b.F... -Compiling xc_xdm.F... -Compiling ts_eval_fnl.F... -Compiling ts_tf.F... -Compiling ts_vw.F... -Compiling xc_xn12.F... -Compiling xc_xscan.F... + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'nlfac' was declared here Compiling xc_cscan.F... Compiling xc_xscanl.F... Compiling xc_cscanl.F... Compiling ts_pc.F... +Compiling xc_xncap.F... +Compiling xc_xr2scan.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -63040,15 +62881,8 @@ 211 | CC33 = -2.41834D+00 | ^ note: 'cc33' was declared here -Compiling xc_xncap.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_xr2scanl.F... +Compiling xc_cr2scan.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -63209,8 +63043,7 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here -Compiling xc_xr2scan.F... -Compiling xc_xr2scanl.F... +Compiling xc_cr2scanl.F... xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) @@ -63271,13 +63104,9 @@ 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^ note: 'dalphadt' was declared here -Compiling xc_cr2scan.F... -Compiling xc_cr2scanl.F... Compiling xc_hcth_extra.F... -Compiling xc_rhogen_adft.F... Compiling xc_tabcd_adft.F... -Compiling xc_vdw_main.F... -Compiling xc_vdw_util.F... +Compiling xc_rhogen_adft.F... xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) @@ -63308,6 +63137,16 @@ 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn | ^ note: 'dtdnb' was declared here +Compiling xc_vdw_main.F... +Compiling xc_vdw_util.F... +xc_xdm.F:29:56: + + 25 | & lxdm)) lxdm = 0 + | 2 +...... + 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). xc_vdw_main.F:516:53: 479 | if (.not.rtdb_get(rtdb,'dft:ivdw',MT_INT,1,ivdw)) @@ -63316,6 +63155,96 @@ 516 | if (.not.rtdb_get(rtdb,'dft:vdwalpha',MT_DBL,1,alpha)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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 make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/xc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/xc' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock @@ -63439,11 +63368,11 @@ Compiling grid_checks.F... Compiling grid_balance.F... Compiling grid_rtrunc.F... -Compiling grid_atom_type_info.F... Compiling grid_setquad.F... -Compiling grid_setrad.F... +Compiling grid_atom_type_info.F... Compiling grid_setang.F... Compiling grid_invariant.F... +Compiling grid_setrad.F... Compiling grid_list.F... Compiling grid_setspac_params.F... Compiling grid_acc_def.F... @@ -63455,34 +63384,12 @@ Compiling grid_neighb.F... Compiling grid_cleanup.F... Compiling grid_gaussq.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_setrad.F:121:58: - - 46 | & tol_reset)) tol_reset = .true. - | 2 -...... - 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling grid_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-mpich/src/nwdft/grid' grid_invariant.F:235:19: 151 | call ycopy(9,0d0,0,qrot, 1) @@ -63499,7 +63406,14 @@ 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 dftg_loop.F... +grid_setrad.F:121:58: + + 46 | & tol_reset)) tol_reset = .true. + | 2 +...... + 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). grid_acc_def.F:336:57: 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -63516,15 +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)). -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/grid' -grid_init.F:83:22: - - 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 2 -...... - 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -63549,6 +63454,30 @@ 116 | call ga_dgop(msg_igop_tru6,minexp,ncenters,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_update_rtdb.F:33:66: + + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 +...... + 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_update_rtdb.F:36:66: + + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 +...... + 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_init.F:83:22: + + 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) + | 2 +...... + 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling grid_pscreen.F... Compiling grid_sphere.F... Compiling grid_ssw.F... @@ -63575,45 +63504,6 @@ 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -grid_sswold.F:91:72: - - 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 - | ^ -Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] -grid_sswold.F:36:26: - - 36 | double precision ass,distnc,distnn,wsum - | ^ -note: 'ass' was declared here -grid_quadv0.F:463:72: - - 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -grid_quadv0.F:617:51: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_quadv0.F:779:60: - - 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_quadv0.F:911:47: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -63678,6 +63568,45 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +grid_sswold.F:91:72: + + 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 + | ^ +Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] +grid_sswold.F:36:26: + + 36 | double precision ass,distnc,distnn,wsum + | ^ +note: 'ass' was declared here +grid_quadv0.F:463:72: + + 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +grid_quadv0.F:617:51: + + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_quadv0.F:779:60: + + 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) + | 2 +...... + 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_quadv0.F:911:47: + + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_quadv0a.F:237:34: 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes @@ -63829,22 +63758,6 @@ 33 | . iga_dens, force, 0d0, 0, 1, natoms, | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) -dftg_gridv0b.F:332:22: - - 294 | & natoms, 1,1,1, - | 2 -...... - 332 | N natoms, curatoms, ncuratoms, 1, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dftg_gridv0b.F:574:14: - - 549 | & 0d0,0,3*ncuratoms, - | 2 -...... - 574 | & curatoms, ncuratoms, 1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_gradients.F:544:52: 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) @@ -63877,6 +63790,22 @@ 657 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dftg_gridv0b.F:332:22: + + 294 | & natoms, 1,1,1, + | 2 +...... + 332 | N natoms, curatoms, ncuratoms, 1, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dftg_gridv0b.F:574:14: + + 549 | & 0d0,0,3*ncuratoms, + | 2 +...... + 574 | & curatoms, ncuratoms, 1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling dftg_cdfit.F... Compiling dftg_quadv0b.F... Compiling dftg_grad2.F... @@ -63953,6 +63882,18 @@ Compiling tddft_fold.F... Compiling tddft_bdtensor.F... Compiling tddft_patch.F... +Compiling tddft_civecs_phase.F... +Compiling tddft_oscstr.F... +Compiling tddft_checkpoint.F... +Compiling tddft_restart.F... +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_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -63969,23 +63910,6 @@ 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_energy.F:163:54: - - 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 -...... - 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_energy.F:308:56: - - 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) - | 2 -...... - 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling tddft_civecs_phase.F... tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -64058,6 +63982,22 @@ 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +tddft_energy.F:163:54: + + 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 +...... + 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_energy.F:308:56: + + 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) + | 2 +...... + 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). tddft_davidson.F:262:51: 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) @@ -64074,49 +64014,14 @@ 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -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... -Compiling tddft_prod_v.F... -Compiling tddft_basis.F... -tddft_analysis.F:241:46: - - 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) - | 2 -...... - 241 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_analysis.F:1756:53: - - 1439 | + 1,osc_str)) then - | 2 -...... - 1756 | if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_analysis.F:1775:40: - - 1439 | + 1,osc_str)) then - | 2 -...... - 1775 | $ 'tddft:wgsrf_cosmo_vem',mt_dbl,1,wgsrf_cosmo_vem)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_analysis.F:1783:40: +tddft_basis.F:105:29: - 1439 | + 1,osc_str)) then - | 2 + 61 | call int_init(rtdb, 1, cd_bas_han) + | 2 ...... - 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) -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft' + 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_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -64125,14 +64030,14 @@ 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: +tddft_prod_v.F:161:51: - 61 | call int_init(rtdb, 1, cd_bas_han) - | 2 -...... - 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 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. @@ -64165,14 +64070,38 @@ 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: +tddft_analysis.F:241:46: - 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) + 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) | 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)). +...... + 241 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_analysis.F:1756:53: + + 1439 | + 1,osc_str)) then + | 2 +...... + 1756 | if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_analysis.F:1775:40: + + 1439 | + 1,osc_str)) then + | 2 +...... + 1775 | $ 'tddft:wgsrf_cosmo_vem',mt_dbl,1,wgsrf_cosmo_vem)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_analysis.F:1783:40: + + 1439 | + 1,osc_str)) then + | 2 +...... + 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_fock_fit.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft' @@ -64191,8 +64120,8 @@ Compiling tddft_grad_print_info.F... Compiling tddft_grad_ints.F... Compiling tddft_grad_print_header.F... -Compiling tddft_grad_root_e.F... Compiling tddft_grad_e.F... +Compiling tddft_grad_root_e.F... Compiling tddft_grad_mo.F... Compiling tddft_grad_xy.F... Compiling tddft_grad_load_mo.F... @@ -64203,6 +64132,48 @@ Compiling tddft_grad_compute_r.F... Compiling tddft_grad_trans_mo2ao.F... Compiling tddft_grad_trans_ao2mo.F... +Compiling tddft_grad_mat_to_vec.F... +Compiling tddft_grad_solve.F... +Compiling tddft_grad_epsilon.F... +Compiling tddft_grad_solve_product.F... +Compiling tddft_grad_solve_precond.F... +Compiling tddft_grad_compute_p.F... +Compiling tddft_grad_compute_w.F... +Compiling tddft_grad_g.F... +Compiling tddft_grad_compute_dao.F... +Compiling tddft_grad_get_dens.F... +Compiling tddft_grad_compute_g.F... +Compiling tddft_grad_grad_1e.F... +Compiling tddft_grad_grad_2e.F... +Compiling tddft_grad_make_2pdm.F... +Compiling tddft_grad_print_result.F... +Compiling tddft_grad_print_array.F... +Compiling tddft_grad_compute_energy.F... +Compiling tddft_grad_anti_symmetrize.F... +Compiling tddft_grad_gxc.F... +Compiling tddft_grad_irreg_acc.F... +Compiling tddft_grad_fxc_l.F... +Compiling tddft_grad_fix_exc.F... +Compiling tddft_grad_store_gradient.F... +tddft_grad_input.F:45:19: + + 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) + | 2 +...... + 45 | & 1,solve_thresh)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +tddft_grad_compute_r.F:644:60: + + 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) + | 2 +...... + 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_grad_util_print.F... +Compiling tddft_grad_solve_load_x.F... +Compiling tddft_grad_solve_save_x.F... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -64227,17 +64198,7 @@ 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_grad_input.F:45:19: - - 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) - | 2 -...... - 45 | & 1,solve_thresh)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tddft_grad_mat_to_vec.F... -Compiling tddft_grad_solve.F... -Compiling tddft_grad_epsilon.F... +Compiling tddft_grad_dxcdmat.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -64262,22 +64223,18 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_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_compute_r.F:644:60: +Compiling tddft_grad_dfxc.F... +Compiling tddft_grad_quadv0b.F... +Compiling tddft_grad_dvxc.F... +tddft_grad_solve_load_x.F:121:28: - 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) - | 2 + 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) + | 2 ...... - 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) - | 1 + 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_get_dens.F... -Compiling tddft_grad_compute_g.F... +Compiling tddft_grad_mpole.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -64286,21 +64243,6 @@ 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) -tddft_grad_compute_w.F:565:60: - - 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) - | 2 -...... - 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_grad_1e.F... -Compiling tddft_grad_grad_2e.F... -Compiling tddft_grad_make_2pdm.F... -Compiling tddft_grad_print_result.F... -Compiling tddft_grad_print_array.F... -Compiling tddft_grad_compute_energy.F... -Compiling tddft_grad_anti_symmetrize.F... tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -64325,27 +64267,14 @@ 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... -Compiling tddft_grad_solve_load_x.F... -Compiling tddft_grad_solve_save_x.F... -Compiling tddft_grad_dxcdmat.F... -Compiling tddft_grad_dfxc.F... -Compiling tddft_grad_quadv0b.F... -Compiling tddft_grad_dvxc.F... -tddft_grad_solve_load_x.F:121:28: +tddft_grad_compute_w.F:565:60: - 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) - | 2 + 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) + | 2 ...... - 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) - | 1 + 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_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 @@ -64380,6 +64309,30 @@ Compiling calc_zora_HFine.F... Compiling zora_getv_sf.F... Compiling zora_getv_so.F... +Compiling calc_EFG.F... +Compiling calc_zora_sf.F... +Compiling calc_zora_so.F... +Compiling calc_zora_facs.F... +Compiling get_ints_zora.F... +Compiling zora_recalc.F... +dft_zora_utils.F:281:32: + + 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis + | 2 +...... + 281 | & mt_log,1,skip_csAOev)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dft_zora_utils.F:213:72: + + 213 | scale_MO=scf_dbl + | ^ +Warning: 'scf_dbl' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_utils.F:44:50: + + 44 | double precision eval_scal,ener_scal,scf_dbl + | ^ +note: 'scf_dbl' was declared here dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') @@ -64387,6 +64340,14 @@ 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_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)). dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -64403,26 +64364,6 @@ 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling calc_EFG.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 calc_zora_sf.F... -Compiling calc_zora_so.F... -dft_zora_EPR.F:47:32: - - 47 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling calc_zora_facs.F... zora_getv_sf.F:293:72: 293 | g_dens(1)=g_dens0(1) @@ -64443,16 +64384,6 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -dft_zora_utils.F:213:72: - - 213 | scale_MO=scf_dbl - | ^ -Warning: 'scf_dbl' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_utils.F:44:50: - - 44 | double precision eval_scal,ener_scal,scf_dbl - | ^ -note: 'scf_dbl' was declared here zora_getv_so.F:282:72: 282 | g_dens(1)=g_dens0(1) @@ -64473,8 +64404,58 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -Compiling get_ints_zora.F... -Compiling zora_recalc.F... +dft_zora_NMR.F:1086:37: + + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +...... + 1086 | $ giaoatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_NMR.F:66:32: + + 66 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dft_zora_EPR.F:376:72: + + 376 | factor=(-0.25d0)*coeffpol*ppt + | ^ +Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_EPR.F:339:39: + + 339 | double precision toac(2),coeffpol,toscale + | ^ +note: 'coeffpol' was declared here +dft_zora_Hyperfine.F:1515:38: + + 1504 | $ 1,hfineatoms)) + | 2 +...... + 1515 | $ hfineatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_Hyperfine.F:48:32: + + 48 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 1504 | $ 1,hfineatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dft_zora_Hyperfine.F:814:72: + + 814 | & nexc) + | ^ +Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_Hyperfine.F:782:33: + + 782 | integer l_zetanuc,k_zetanuc + | ^ +note: 'k_zetanuc' declared here dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -64531,32 +64512,22 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). -dft_zora_NMR.F:1086:37: +dft_zora_EPR-NMR_tools.F:1572:37: - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 + 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) + | 2 ...... - 1086 | $ giaoatoms,atomnr)) + 1572 | call ga_get(g_z1,1,n1,m1,m1,dcpl_mb(k_z),n1) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_NMR.F:66:32: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +dft_zora_EPR-NMR_tools.F:1777:48: - 66 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 + 530 | call ga_put(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) + | 2 ...... - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_zora_EPR.F:376:72: - - 376 | factor=(-0.25d0)*coeffpol*ppt - | ^ -Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_EPR.F:339:39: - - 339 | double precision toac(2),coeffpol,toscale - | ^ -note: 'coeffpol' was declared here + 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_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) @@ -64577,48 +64548,6 @@ 458 | integer noc1 ! Total # of occupied MOs | ^ note: 'noc1' declared here -dft_zora_Hyperfine.F:1515:38: - - 1504 | $ 1,hfineatoms)) - | 2 -...... - 1515 | $ hfineatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_Hyperfine.F:48:32: - - 48 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 1504 | $ 1,hfineatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_zora_EPR-NMR_tools.F:1572:37: - - 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) - | 2 -...... - 1572 | call ga_get(g_z1,1,n1,m1,m1,dcpl_mb(k_z),n1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -dft_zora_EPR-NMR_tools.F:1777:48: - - 530 | call ga_put(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) - | 2 -...... - 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -dft_zora_Hyperfine.F:814:72: - - 814 | & nexc) - | ^ -Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_Hyperfine.F:782:33: - - 782 | integer l_zetanuc,k_zetanuc - | ^ -note: 'k_zetanuc' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/zora' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/zora' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock @@ -64677,22 +64606,19 @@ Compiling zmat_compare.F... Compiling elem_compare.F... Compiling calc_array_partitioning.F... -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_buffer2ga.F:138:39: +zmat_max_abs_elem.F:47:72: - 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)). -zmat_spectral_range.F:55:72: + 47 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_checksum.F:44:72: - 55 | $ call errquit (pname//"n1 must equal n2") + 44 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) pack_ga2buffer.F:133:39: @@ -64703,11 +64629,14 @@ 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -zmat_max_abs_elem.F:47:72: +pack_buffer2ga.F:138:39: - 47 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) + 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) + | 2 +...... + 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). dmat_io.F:52:72: 52 | $ call errquit (pname//"n1 must equal n2") @@ -64825,6 +64754,9 @@ Compiling rt_tddft_restart.F... Compiling rt_tddft_mocap.F... Compiling rt_tddft_calc_dip_contribs.F... +Compiling rt_tddft_spatialcap.F... +Compiling rt_tddft_spatial_potential.F... +Compiling rt_tddft_complex_evals.F... rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) @@ -64875,17 +64807,6 @@ 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_spatialcap.F... -Compiling rt_tddft_spatial_potential.F... -Compiling rt_tddft_complex_evals.F... -rt_tddft_calc_dip_contribs.F:207:25: - - 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) - | 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) @@ -64902,6 +64823,14 @@ 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_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_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -64960,6 +64889,31 @@ 412 | call rt_tddft_vec_zero (fvec) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). +rt_tddft_movecs_import.F:330:72: + + 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_movecs_import.F:363:72: + + 363 | $ mo_nsets, mo_ns_mo) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_movecs_import.F:386:72: + + 386 | $ dbl_mb(iocc), dbl_mb(ievals)) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_movecs_import.F:576:72: + + 576 | call rt_tddft_movecs_fname (params, rt_movecs_fname) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_movecs_import.F:642:72: + + 642 | $ dbl_mb(iocc), dbl_mb(ievals)) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_complex_evals.F:246:29: 242 | call ga_brdcst(100001, diff, msglen, 0) @@ -64968,6 +64922,11 @@ 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_movecs_import.F:661:72: + + 661 | $ dbl_mb(iocc), dbl_mb(ievals)) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_calc.F:363:31: 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) @@ -64996,36 +64955,6 @@ 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_movecs_import.F:330:72: - - 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:363:72: - - 363 | $ mo_nsets, mo_ns_mo) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:386:72: - - 386 | $ dbl_mb(iocc), dbl_mb(ievals)) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:576:72: - - 576 | call rt_tddft_movecs_fname (params, rt_movecs_fname) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:642:72: - - 642 | $ dbl_mb(iocc), dbl_mb(ievals)) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:661:72: - - 661 | $ dbl_mb(iocc), dbl_mb(ievals)) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -65141,13 +65070,13 @@ 110 | $ mt_dbl,1,tol_zero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -rt_tddft_input_visualization.F:131:59: +rt_tddft_input_mocap.F:120:61: - 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) - | 2 + 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) + | 2 ...... - 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) - | 1 + 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_spatialcap.F:227:60: @@ -65173,14 +65102,6 @@ 239 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmax',mt_dbl,3,qmax)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_input_mocap.F:120:61: - - 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) - | 2 -...... - 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input.F:136:22: 65 | $ mt_int,1,nfields)) @@ -65204,6 +65125,19 @@ 404 | $ "invalid exponentiation method: "//method) | 1 Warning: Missing actual argument for argument '_formal_6' at (1) +rt_tddft_input_excite.F:223:72: + + 223 | call rt_tddft_excite_rtdb_put (rtdb, nexcites, excite) + | 1 +Warning: Type mismatch in argument 'excite' at (1); passed TYPE(rt_excite_t) to TYPE(rt_excite_t) +rt_tddft_input_visualization.F:131:59: + + 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) + | 2 +...... + 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_field.F:218:72: 218 | call rt_tddft_field_rtdb_get (rtdb, i, prev_field) @@ -65214,11 +65148,6 @@ 467 | call rt_tddft_field_rtdb_put (rtdb, nfields, this_field) | 1 Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_input_excite.F:223:72: - - 223 | call rt_tddft_excite_rtdb_put (rtdb, nexcites, excite) - | 1 -Warning: Type mismatch in argument 'excite' at (1); passed TYPE(rt_excite_t) to TYPE(rt_excite_t) make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/rt_tddft/input' 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_input_put_defaults.o rt_tddft_input_field.o rt_tddft_input_print.o rt_tddft_input_excite.o rt_tddft_input_tolerances.o rt_tddft_input_visualization.o rt_tddft_input_mocap.o rt_tddft_input_spatialcap.o rt_tddft_input.o @@ -65247,14 +65176,6 @@ 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 @@ -65290,6 +65211,14 @@ 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-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 @@ -65299,8 +65228,8 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/rt_tddft/init' Making all in canorg make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/rt_tddft/canorg' -Compiling canorg_check.F... Compiling canorg_init.F... +Compiling canorg_check.F... Compiling canorg_clean.F... Compiling canorg_trans.F... canorg_trans.F:108:72: @@ -65340,14 +65269,14 @@ Compiling prop_magnus_ord2_interpol.F... Compiling prop_magnus_ord2_step.F... Compiling prop_rk4.F... -exp_diag.F:66:72: +exp_pseries.F:81:72: - 66 | $ call errquit (pname//"n1 must equal n2") + 81 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -exp_pseries.F:81:72: +exp_diag.F:66:72: - 81 | $ call errquit (pname//"n1 must equal n2") + 66 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/rt_tddft/propagators' @@ -65529,16 +65458,16 @@ 576 | if (.not. ga_destroy(g_P)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -calc_x2c_hfc_scalar.F:227:72: - - 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_13' at (1) calc_x2c_1e_scalar_ga.F: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) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/x2c' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a calc_x2c_w_scalar.o x2c_getw_scalar.o x2c_getw_efg_scalar.o x2c_getw_moment_scalar.o calc_x2c_1e_scalar_ga.o calc_x2c_efg_scalar.o calc_x2c_moment_scalar.o calc_x2c_wefg_scalar.o calc_x2c_wmoment_scalar.o calc_x2c_hfc_scalar.o write_x2c_pc_dip.o read_x2c_pc_dip.o x2c_utils.o x2c_scf.o @@ -65569,20 +65498,12 @@ Compiling get_3cints.F... Compiling rimp2.F... Compiling dgecop.F... +Compiling lnblnk.f... Compiling max_v_diag.F... Compiling rimp2_parm.F... Compiling rimp2_timers.F... -Compiling lnblnk.f... Compiling pr_corr_map.F... Compiling prog_report.F... -rimp2_parm.F:31:20: - - 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) - | 2 -...... - 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling xf3ci_mem12.F... Compiling iamax.f... Compiling rimp2_e_mem.F... @@ -65611,6 +65532,14 @@ 124 | $ Mem_Avail, MA_ERR) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +rimp2_parm.F:31:20: + + 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) + | 2 +...... + 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling rimp2_denom.F... Compiling sum_pairs.F... Compiling xf3ci_s12a.F... @@ -65645,35 +65574,19 @@ Compiling stpr_mgeom.f... Compiling stpr_mkstep.F... Compiling stpr_mktri.f... -Compiling stpr_place.F... Compiling stpr_output.F... +Compiling stpr_place.F... Compiling stpr_pmat.f... Compiling stpr_prntpd.f... Compiling stpr_projec.f... Compiling stpr_putbck.f... Compiling stpr_readsq.F... -stpr_face.F:13:61: - - 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) - | 1 -...... - 484 | if (.not.rtdb_get(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling stpr_save.F... -stpr_face.F:454:62: - - 437 | if (.not.rtdb_put(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) - | 2 -...... - 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_setmass.f... Compiling stpr_stepcor.F... Compiling stpr_stepper.f... -Compiling stpr_sumstc.F... Compiling stpr_tprntd.f... +Compiling stpr_sumstc.F... Compiling stpr_uprcase.f... Compiling stpr_wlkchk.F... Compiling stpr_wrtsq.F... @@ -65693,6 +65606,22 @@ 176 | $ okeepgeom)) okeepgeom = .false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +stpr_face.F:13:61: + + 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) + | 1 +...... + 484 | if (.not.rtdb_get(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +stpr_face.F:454:62: + + 437 | if (.not.rtdb_put(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) + | 2 +...... + 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)). stpr_gh_at.F:244:72: 244 | & ('stpr_gen_hess_at: reference point energy+grad failed',7) @@ -65857,15 +65786,6 @@ 598 | if (.not. rtdb_put(rtdb,'oniom:energy',mt_dbl,1,energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling driver_input.F... -driver_input.F:60:60: - - 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) - | 2 -...... - 60 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). opt_drv.F:3480:23: 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) @@ -65905,6 +65825,15 @@ 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling driver_input.F... +driver_input.F:60:60: + + 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) + | 2 +...... + 60 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/driver' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/driver' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libdriver.lock @@ -65944,15 +65873,6 @@ Compiling mepgs_drv.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' Compiling mepgs_input.F... -mepgs_input.F:57:58: - - 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) - | 2 -...... - 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' mepgs_drv.F:2728:11: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) @@ -66000,6 +65920,15 @@ 3287 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +mepgs_input.F:57:58: + + 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) + | 2 +...... + 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/liboptim.a mepgs_drv.o mepgs_input.o @@ -66011,6 +65940,7 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/tropt' Compiling tropt_drv.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/tropt' +Compiling tropt_input.F... tropt_drv.F:2288:11: 1868 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) @@ -66034,7 +65964,6 @@ 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling tropt_input.F... tropt_input.F:48:59: 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) @@ -66170,6 +66099,22 @@ Compiling cphf_solve2.F... Compiling cphf_solve3.F... Compiling cphf_solve4.F... +cphf_solve4.F:153:11: + + 151 | $ precond_tol)) precond_tol=1d-4 + | 2 + 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, + 153 | $ max_precond_iter)) max_precond_iter = 100 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +cphf_solve4.F:206:61: + + 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_poliz.F:133:52: 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) @@ -66194,22 +66139,6 @@ 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_solve4.F:153:11: - - 151 | $ precond_tol)) precond_tol=1d-4 - | 2 - 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, - 153 | $ max_precond_iter)) max_precond_iter = 100 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve4.F:206:61: - - 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve2.F:166:11: 159 | $ lshift)) lshift=0.0 @@ -66274,6 +66203,107 @@ Compiling ccsd_idx34.F... Compiling ccsd_tengy.F... Compiling ccsd_trpdrv.F... +Compiling ccsd_trpdrv_nb.F... +Compiling ccsd_trpdrv_omp.F... +Compiling ccsd_trpdrv_omp_mixprec.F... +Compiling moints_trp.F... +Compiling ccsd.F... +Compiling ccsd_aux.F... +Compiling ccsd_get_param.F... +Compiling ccsd_iterdrv2.F... +Compiling ccsd_mktask.F... +Compiling ccsd_mkt2.F... +Compiling ccsd_pdiis.F... +Compiling ccsd_trpmo.F... +Compiling ccsd_rdtrpo.F... +Compiling qstat.F... +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... +ccsd_input.F:71:57: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 71 | if (.not. rtdb_put(rtdb, 'ccsd:thresh', mt_dbl, 1, convi)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ccsd_input.F:106:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 106 | $ 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) +ccsd_input.F:114:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 114 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ccsd_input.F:122:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 122 | $ 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) +ccsd_input.F:130:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 130 | $ 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) +ccsd_input.F:138:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 138 | $ 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) +ccsd_input.F:146:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 146 | $ 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) +ccsd_input.F:154:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 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) +ccsd_get_param.F:21:22: + + 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. + | 2 + 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', + 21 | $ MT_INT, 1, maxit)) maxit = 20 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +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)). ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -66314,10 +66344,12 @@ 596 | if (eaf_write(sxy_hl,faddr,eri1,blocksize).ne.0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_trpdrv_nb.F... -Compiling ccsd_trpdrv_omp.F... -Compiling ccsd_trpdrv_omp_mixprec.F... -Compiling moints_trp.F... +Compiling ccsd_zsig2.F... +Compiling ccsd_z2pm.F... +Compiling ccsd_tzinta.F... +Compiling ccsd_tzintb.F... +Compiling ccsd_mem.F... +Compiling ccsd_pstat.F... aoccsd2.F:319:11: 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -66326,18 +66358,24 @@ 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.F... -Compiling ccsd_aux.F... -Compiling ccsd_get_param.F... -ccsd_get_param.F:21:22: +ccsd_iterdrv2.F:173:60: - 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. - | 2 - 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', - 21 | $ MT_INT, 1, maxit)) maxit = 20 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ccsd_iterdrv2.F... + 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) + | 2 +...... + 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +ccsd_iterdrv2.F:243:60: + + 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) + | 2 +...... + 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling convert_single_double.F... +Compiling ccsd_aosig.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -66473,115 +66511,6 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling ccsd_mktask.F... -Compiling ccsd_mkt2.F... -Compiling ccsd_pdiis.F... -Compiling ccsd_trpmo.F... -Compiling ccsd_rdtrpo.F... -Compiling qstat.F... -Compiling cputime.F... -Compiling rddcom.F... -Compiling ccsd_input.F... -Compiling ccsd_graddrv.F... -ccsd_input.F:71:57: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 71 | if (.not. rtdb_put(rtdb, 'ccsd:thresh', mt_dbl, 1, convi)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ccsd_input.F:106:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 106 | $ 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) -ccsd_input.F:114:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 114 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ccsd_input.F:122:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 122 | $ 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) -ccsd_input.F:130:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 130 | $ 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) -ccsd_input.F:138:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 138 | $ 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) -ccsd_input.F:146:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 146 | $ 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) -ccsd_input.F:154:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 154 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -qstat.F:182:34: - - 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') - | 2 -...... - 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_zvecs.F... -ccsd_iterdrv2.F:173:60: - - 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) - | 2 -...... - 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -ccsd_iterdrv2.F:243:60: - - 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 2 -...... - 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling ccsd_pzamp.F... -Compiling ccsd_zsig1.F... -Compiling ccsd_zsig2.F... -Compiling ccsd_z2pm.F... -Compiling ccsd_tzinta.F... -Compiling ccsd_tzintb.F... -Compiling ccsd_mem.F... -Compiling ccsd_pstat.F... -Compiling convert_single_double.F... -Compiling ccsd_aosig.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ccsd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ccsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libccsd.lock @@ -66604,8 +66533,8 @@ Compiling vib_dtrngl.F... Compiling vib_eckart.F... Compiling vib_gtors.F... -Compiling vib_hmass.F... Compiling vib_libe.F... +Compiling vib_hmass.F... Compiling vib_nmass.F... Compiling vib_prdata.F... Compiling vib_prntpd.F... @@ -66624,14 +66553,14 @@ Compiling vib_zone_input.F... Compiling vib_input.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vib' -vib_rdinp.F:95:44: +vib_input.F:70:51: - 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then - | 2 + 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) + | 2 ...... - 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)). + 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)) @@ -66652,14 +66581,22 @@ 46 | double precision Temp | ^ note: 'temp' was declared here -vib_input.F:70:51: +vib_zone_input.F:138:26: - 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) - | 2 + 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) + | 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)). + 138 | > dbl_mb(kvs(1)))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +vib_rdinp.F:95:44: + + 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then + | 2 +...... + 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)). vib_istep.F:252:33: 248 | & mt_dbl,1,step_size)) then @@ -66676,14 +66613,6 @@ 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -vib_zone_input.F:138:26: - - 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) - | 2 -...... - 138 | > dbl_mb(kvs(1)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -66744,14 +66673,9 @@ 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_ci.F:158:59: - - 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) - | 2 -...... - 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling detci_aux.F... +Compiling detci_intf.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/mcscf/detci' mcscf_b.F:222:52: 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) @@ -66784,6 +66708,14 @@ 902 | if (.not.rtdb_put(rtdb,'scf:pstat',MT_LOG,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +mcscf_ci.F:158:59: + + 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) + | 2 +...... + 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mcscf_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then @@ -66872,9 +66804,6 @@ 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) -Compiling detci_aux.F... -Compiling detci_intf.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/mcscf/detci' detci_intf.F:919:22: 373 | call ga_dgop(msg_detci_maxsync, detci_absync_etime, @@ -66916,8 +66845,8 @@ Compiling pre_atom_index.F... Compiling pre_atrad.F... Compiling pre_atype.F... -Compiling pre_bnd.F... Compiling pre_base.F... +Compiling pre_bnd.F... Compiling pre_bonds.F... Compiling pre_boxsiz.F... Compiling pre_center.F... @@ -66931,17 +66860,28 @@ Compiling pre_dimens.F... Compiling pre_disres.F... Compiling pre_dummy.F... -pre_charge.F:190:51: - - 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) - | 2 -...... - 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling pre_equiv.F... Compiling pre_excl.F... Compiling pre_ffield.F... +Compiling pre_fix.F... +Compiling pre_frgsiz.F... +Compiling pre_frgrd.F... +Compiling pre_gensgm.F... +Compiling pre_his.F... +Compiling pre_hnames.F... +Compiling pre_imp.F... +Compiling pre_hybrid.F... +Compiling pre_input.F... +Compiling pre_links.F... +Compiling pre_master.F... +Compiling pre_merge.F... +Compiling pre_misfit.F... +Compiling pre_mkfrg.F... +Compiling pre_mklist.F... +Compiling pre_mknoe.F... +Compiling pre_mkrst.F... +Compiling pre_mkseq.F... +Compiling pre_mksgm.F... pre_admin.F:178:72: 178 | return @@ -66952,16 +66892,39 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here -Compiling pre_fix.F... -Compiling pre_frgsiz.F... -Compiling pre_frgrd.F... -Compiling pre_gensgm.F... -Compiling pre_his.F... -Compiling pre_hnames.F... -Compiling pre_hybrid.F... -Compiling pre_imp.F... -Compiling pre_input.F... -Compiling pre_links.F... +pre_links.F:251:9: + + 251 | if(pre_protein(cseq(1,i))) goto 14 + | 1 +Warning: Missing actual argument for argument '_formal_15' at (1) +pre_charge.F:190:51: + + 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) + | 2 +...... + 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)). +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 pre_collaps.F:45:26: 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) @@ -66978,19 +66941,29 @@ 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) | ^ note: 'tran[2]' was declared here -Compiling pre_master.F... -Compiling pre_merge.F... -pre_links.F:251:9: - - 251 | if(pre_protein(cseq(1,i))) goto 14 - | 1 -Warning: Missing actual argument for argument '_formal_15' at (1) -Compiling pre_misfit.F... -Compiling pre_mkfrg.F... -Compiling pre_mklist.F... -Compiling pre_mknoe.F... -Compiling pre_mkrst.F... -Compiling pre_mkseq.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... +Compiling pre_nucleic.F... +Compiling pre_orient.F... +Compiling pre_params.F... +Compiling pre_parcnv.F... +Compiling pre_paths.F... +Compiling pre_paths2.F... +Compiling pre_pdbseq.F... +Compiling pre_pdbsiz.F... +Compiling pre_protein.F... +Compiling pre_rdgeom.F... +Compiling pre_rdpdb.F... +Compiling pre_rstmod.F... +Compiling pre_rdrst.F... +Compiling pre_rdseq.F... +Compiling pre_rdsgm.F... +Compiling pre_removw.F... +Compiling pre_rename.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -67041,32 +67014,6 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling pre_mksgm.F... -Compiling pre_mktop.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_modify.F... -Compiling pre_multip.F... -Compiling pre_namiup.F... -Compiling pre_natyps.F... pre_ffield.F:264:9: 264 | if(icomb.ne.jcomb) then @@ -67077,39 +67024,29 @@ 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb | ^ note: 'jcomb' was declared here -Compiling pre_nonbon.F... -Compiling pre_nucleic.F... -Compiling pre_orient.F... -Compiling pre_params.F... -Compiling pre_parcnv.F... -Compiling pre_paths.F... -Compiling pre_paths2.F... -Compiling pre_pdbseq.F... -Compiling pre_pdbsiz.F... -Compiling pre_protein.F... -Compiling pre_rdgeom.F... -Compiling pre_rdpdb.F... -Compiling pre_rstmod.F... -Compiling pre_rdrst.F... -Compiling pre_rdseq.F... -Compiling pre_rdsgm.F... -Compiling pre_removw.F... -Compiling pre_rename.F... Compiling pre_repeat.F... -Compiling pre_rot.F... Compiling pre_rotate.F... +Compiling pre_rot.F... Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... Compiling pre_rtdbsq.F... Compiling pre_select.F... Compiling pre_seqsiz.F... Compiling pre_sgmfil.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_sgmndx.F... +Compiling pre_sgmnum.F... +Compiling pre_sgmsiz.F... +Compiling pre_short.F... +Compiling pre_slvnum.F... +Compiling pre_slvrd.F... +Compiling pre_slvsiz.F... +Compiling pre_solvat.F... +Compiling pre_task.F... +Compiling pre_term.F... +Compiling pre_third.F... +Compiling pre_toprd.F... +Compiling pre_topsiz.F... +Compiling pre_torang.F... pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -67126,6 +67063,7 @@ 96 | if(.not.rtdb_get(irtdb,'prep:icount',mt_int,ncount,icount)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling pre_transl.F... pre_rtdbin.F:101:52: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -67150,20 +67088,11 @@ 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_sgmnum.F... -Compiling pre_sgmsiz.F... -Compiling pre_short.F... -Compiling pre_slvnum.F... -Compiling pre_slvrd.F... -Compiling pre_slvsiz.F... -Compiling pre_solvat.F... -Compiling pre_task.F... -Compiling pre_term.F... -Compiling pre_third.F... -Compiling pre_toprd.F... -Compiling pre_topsiz.F... -Compiling pre_torang.F... -Compiling pre_transl.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_wrtnam.F... Compiling pre_wrtnoe.F... Compiling pre_wrtpdb.F... @@ -67207,6 +67136,7 @@ Compiling esp_rms.F... Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... +Compiling esp_jacobi.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -67231,15 +67161,6 @@ 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) -esp_grid.F:70:31: - - 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) - | 2 -...... - 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling esp_jacobi.F... esp_rtdbin.F:67:53: 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 @@ -67264,6 +67185,14 @@ 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +esp_grid.F:70:31: + + 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) + | 2 +...... + 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/esp' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/esp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libesp.lock @@ -67306,11 +67235,11 @@ Making all in dft make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' -Compiling hess_anal.F... Compiling xc_d2expl.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' +Compiling hess_anal.F... Compiling hess_init.F... Compiling hess_energyinit.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' Compiling hess_check.F... Compiling nucdd_cont.F... Compiling nucdd_calc.F... @@ -67326,6 +67255,17 @@ Compiling hess_cphf.F... Compiling hess_pxfy.F... Compiling hess_sxsy.F... +Compiling sx_dra.F... +Compiling hess_wrt.F... +Compiling hess_restart.F... +Compiling hess_hssout.F... +Compiling hess_print.F... +Compiling hess_tidy.F... +Compiling uhf_fock_setup.F... +Compiling uhf_fock_finish.F... +Compiling print_dens_bit.F... +Compiling shell_fock_build_ext.F... +Compiling hess_utils.F... hess_energyinit.F:63:60: 32 | $ call errquit('hess_energyinit: theory not specified',555, @@ -67358,6 +67298,14 @@ 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)). +sx_dra.F:105:51: + + 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) + | 2 +...... + 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -67374,41 +67322,6 @@ 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 sx_dra.F... -shell_fock_build.F:851:26: - - 418 | call ga_igop(375,dorep_glob,1, '+') - | 2 -...... - 851 | call ga_igop(65331, cache_hitmiss, 12, '+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -shell_fock_build.F:1329:32: - - 626 | D d_ij,1,d_kl,1) - | 2 -...... - 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... -Compiling hess_restart.F... -Compiling hess_hssout.F... -Compiling hess_print.F... -Compiling hess_tidy.F... -sx_dra.F:105:51: - - 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) - | 2 -...... - 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling uhf_fock_setup.F... -Compiling uhf_fock_finish.F... -Compiling print_dens_bit.F... -Compiling shell_fock_build_ext.F... -Compiling hess_utils.F... hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) @@ -67417,6 +67330,11 @@ 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 xc_cpks_coeff.F... +Compiling xc_exit_index.F... +Compiling xc_init_index.F... +Compiling xc_nucder_gen.F... +Compiling dft_3dacc.F... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -67425,11 +67343,22 @@ 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 xc_cpks_coeff.F... -Compiling xc_exit_index.F... -Compiling xc_init_index.F... -Compiling dft_3dacc.F... -Compiling xc_nucder_gen.F... +shell_fock_build.F:851:26: + + 418 | call ga_igop(375,dorep_glob,1, '+') + | 2 +...... + 851 | call ga_igop(65331, cache_hitmiss, 12, '+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +shell_fock_build.F:1329:32: + + 626 | D d_ij,1,d_kl,1) + | 2 +...... + 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) xc_nucder_gen.F:26:43: 26 | , g_dens, nactive, oactive, hess, 0, 2) @@ -67440,9 +67369,9 @@ 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libhessian.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libhessian.a @@ -67487,26 +67416,6 @@ Compiling selci_renorm.f... Compiling selci_sread.f... Compiling selci_swrite.f... -tqlrat.f:145:72: - - 145 | h = g * p / r - | ^ -Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] -tqlrat.f:49:24: - - 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag - | ^ -note: 'b' was declared here -tqlrat.f:108:16: - - 108 | if (e2(m) .le. c) go to 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -tqlrat.f:49:26: - - 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag - | ^ -note: 'c' was declared here Compiling pkcon.F... Compiling wthcon.f... Compiling wtconf.f... @@ -67527,6 +67436,45 @@ Compiling conf.F... Compiling ci.F... Compiling initci.F... +Compiling rdhead.F... +Compiling load.F... +tqlrat.f:145:72: + + 145 | h = g * p / r + | ^ +Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] +tqlrat.f:49:24: + + 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag + | ^ +note: 'b' was declared here +tqlrat.f:108:16: + + 108 | if (e2(m) .le. c) go to 120 + | ^ +Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] +tqlrat.f:49:26: + + 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag + | ^ +note: 'c' was declared here +Compiling loada.F... +Compiling mkinta.F... +Compiling pconls.F... +Compiling makeh.F... +Compiling mkindb.f... +Compiling eij.F... +Compiling eijeji.F... +Compiling makehd.F... +Compiling makef.F... +Compiling loadg.F... +Compiling getij.F... +Compiling makehs.F... +Compiling eirerj.F... +Compiling loadab.F... +Compiling couple.c... +Compiling gtijkl.F... +Compiling eijkj.F... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -67585,32 +67533,14 @@ 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 rdhead.F... -Compiling load.F... -Compiling loada.F... -Compiling pconls.F... -Compiling mkinta.F... -Compiling makeh.F... -Compiling mkindb.f... -Compiling eij.F... -davids.F:185:26: - - 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) - | 2 -...... - 185 | call ga_brdcst(102, ndone, mitob(1), 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) +Compiling makhdb.F... +Compiling eijil.F... +Compiling mknsneed.F... +Compiling eijkl.F... +Compiling putinb.F... +Compiling inicij.F... +Compiling ointer.F... +Compiling oeq.f... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -67654,25 +67584,24 @@ 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 makehd.F... -Compiling eijeji.F... -Compiling makef.F... -Compiling getij.F... -Compiling loadg.F... -Compiling makehs.F... -Compiling loadab.F... -Compiling couple.c... -Compiling eirerj.F... -Compiling gtijkl.F... -Compiling eijkj.F... -Compiling makhdb.F... -Compiling eijil.F... -Compiling mknsneed.F... -Compiling eijkl.F... -Compiling putinb.F... -Compiling inicij.F... -Compiling ointer.F... -Compiling oeq.f... +davids.F:185:26: + + 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) + | 2 +...... + 185 | call ga_brdcst(102, ndone, mitob(1), 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +davids.F:101:72: + + 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) + | 1 +Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) +davids.F:101:72: + + 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) + | 1 +Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) Compiling selci_select.F... Compiling selci.F... Compiling ptidy.F... @@ -67686,39 +67615,10 @@ Compiling mpdele.F... Compiling stool.F... Compiling restk.F... -ptidy.F:46:22: - - 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) - | 2 -...... - 46 | call snd(23, ept, mdtob(nroot), node0, isync) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ptidy.F:49:22: - - 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) - | 2 -...... - 49 | call snd(26, irange, mitob(21), node0, isync) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ptidy.F:74:25: - - 64 | call rcv(21, new, mitob(1), len, islave, node, isync) - | 2 -...... - 74 | call rcv(23, eptn, mdtob(nroot), len, islave, node, isync) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ptidy.F:78:25: - - 64 | call rcv(21, new, mitob(1), len, islave, node, isync) - | 2 -...... - 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling restin.F... +Compiling orbanal.F... +Compiling selci_hpp.F... +Compiling mxma.f... selci_select.F:45:24: 43 | call ga_brdcst(81,nconmx,mitob(1),0) @@ -67735,7 +67635,6 @@ 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling orbanal.F... selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -67768,6 +67667,38 @@ 228 | $ mt_dbl, nroot, rootspt)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ptidy.F:46:22: + + 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) + | 2 +...... + 46 | call snd(23, ept, mdtob(nroot), node0, isync) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ptidy.F:49:22: + + 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) + | 2 +...... + 49 | call snd(26, irange, mitob(21), node0, isync) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ptidy.F:74:25: + + 64 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 74 | call rcv(23, eptn, mdtob(nroot), len, islave, node, isync) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ptidy.F:78:25: + + 64 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -67800,8 +67731,6 @@ 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling selci_hpp.F... -Compiling mxma.f... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/selci' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/selci' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libselci.lock @@ -67844,14 +67773,42 @@ 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)). -get_transden.F:104:44: +dplot_dos.F:86:11: + + 84 | & 1,nstep)) nstep=1000 + | 2 + 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, + 86 | & 1,sigma)) sigma=0.025d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ao_rdm_read.F:123:72: + + 123 | return + | ^ +Warning: '__result_ao_rdm_read' may be used uninitialized [-Wmaybe-uninitialized] +ao_rdm_read.F:1:34: + + 1 | logical function ao_rdm_read(filename,basis, g_dens) + | ^ +note: '__result_ao_rdm_read' was declared here +dplot.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) | 2 104 | call ga_brdcst(Msg_Vec_NMO+MSGINT, tda, logisize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -get_transden.F:107:44: +get_diffden.F:107:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -67859,7 +67816,7 @@ 107 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nocc, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_transden.F:108:44: +get_diffden.F:108:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -67867,7 +67824,7 @@ 108 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_transden.F:109:44: +get_diffden.F:109:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -67875,7 +67832,7 @@ 109 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfc, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_transden.F:110:44: +get_diffden.F:110:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -67883,7 +67840,7 @@ 110 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfv, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_transden.F:111:44: +get_diffden.F:111:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -67891,32 +67848,14 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ao_rdm_read.F:123:72: - - 123 | return - | ^ -Warning: '__result_ao_rdm_read' may be used uninitialized [-Wmaybe-uninitialized] -ao_rdm_read.F:1:34: - - 1 | logical function ao_rdm_read(filename,basis, g_dens) - | ^ -note: '__result_ao_rdm_read' was declared here -dplot_dos.F:86:11: - - 84 | & 1,nstep)) nstep=1000 - | 2 - 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, - 86 | & 1,sigma)) sigma=0.025d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -get_diffden.F:104:44: +get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 104 | call ga_brdcst(Msg_Vec_NMO+MSGINT, tda, logisize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -get_diffden.F:107:44: +get_transden.F:107:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -67924,7 +67863,7 @@ 107 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nocc, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_diffden.F:108:44: +get_transden.F:108:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -67932,7 +67871,7 @@ 108 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_diffden.F:109:44: +get_transden.F:109:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -67940,7 +67879,7 @@ 109 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfc, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_diffden.F:110:44: +get_transden.F:110:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -67948,7 +67887,7 @@ 110 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfv, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_diffden.F:111:44: +get_transden.F:111:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -67956,16 +67895,6 @@ 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 @@ -67981,9 +67910,9 @@ Compiling mp2_energy.F... Compiling mp2_grad_doit.F... Compiling mp2_make_cphf_rhs.F... +Compiling mp2_make_tot_dens.F... Compiling mp2_make_tot_wdens.F... Compiling mp2_make_dip_mom.F... -Compiling mp2_make_tot_dens.F... Compiling mp2_pstat.F... Compiling mp2_input.F... Compiling mp2_make_piy.F... @@ -68005,6 +67934,14 @@ 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)). +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_memory.F... +Compiling mp2_make_tuhf.F... mp2_grad_doit.F:179:51: 143 | if(rtdb_get(rtdb,'mp2:scratchdisk',mt_dbl,1,avail_file)) then @@ -68037,14 +67974,6 @@ 647 | if(.not. rtdb_put(rtdb,'mp2:correlation energy',mt_dbl,1,e2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling mp2_back_transform.F... -Compiling mp2_read_tiajb.F... -Compiling mp2_wijab_uhf.F... -Compiling mp2_pijab_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: 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -68053,20 +67982,20 @@ 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mp2_lai_uhf.F:84:55: +mp2_wijab_uhf.F:102:55: - 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 84 | 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_wijab_uhf.F:102:55: +mp2_lai_uhf.F:84:55: - 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 84 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_memory.F:242:24: @@ -68162,6 +68091,30 @@ Compiling wnbofile.F... Compiling wefgfile.F... Compiling whypfile.F... +Compiling wgshiftfile.F... +Compiling wshldfile.F... +Compiling hnd_prp_get_dens.F... +Compiling hnd_prp_vec_read.F... +Compiling hnd_prop_dens_make.F... +Compiling hnd_property.F... +Compiling giaofock.F... +Compiling hnd_giaox.F... +Compiling hnd_hyperfine_zora.F... +Compiling hnd_gshift_zora.F... +Compiling hnd_giaox_zora.F... +Compiling int_giao_1ega.F... +Compiling giao_aotomo.F... +Compiling hnd_diag.F... +Compiling hnd_spinspin.F... +Compiling hnd_sdfc.F... +Compiling hnd_psoten.F... +Compiling hnd_dsoten.F... +Compiling prop_atom.F... +Compiling aoresponse_driver.F... +Compiling aoresponse_driver_new.F... +Compiling int_mpole_1ega.F... +Compiling aoresponse_beta.F... +Compiling aoresponse.F... prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -68170,8 +68123,6 @@ 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling wgshiftfile.F... -Compiling wshldfile.F... hnd_spind.F:214:59: 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) @@ -68180,6 +68131,28 @@ 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_property.F:96:50: + + 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then + | 2 +...... + 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)). +Compiling aor_write_roadata.F... +Compiling aoresponse_beta2.F... +Compiling fiao_f1_movecs.F... +Compiling aor_r1_tensor.F... +Compiling aor_r1_tensor_giao.F... +Compiling aor_r1_beta.F... prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) @@ -68196,6 +68169,22 @@ 876 | if(.not.inp_f(f3(i))) exit | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +hnd_efgmap.F:115:15: + + 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) + | 2 +...... + 115 | & dbl_mb(k_efcc))) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hnd_efgmap.F:255:49: + + 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) + | 2 + 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) + 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_elfmap.F:140:35: 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) @@ -68211,23 +68200,22 @@ 275 | call ecce_print1('EField',MT_DBL,elfld,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling hnd_prp_get_dens.F... -hnd_efgmap.F:115:15: +aoresponse_driver.F:215:21: - 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) - | 2 + 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 ...... - 115 | & dbl_mb(k_efcc))) call - | 1 + 215 | & mt_dbl, 1,gamwidth)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_efgmap.F:255:49: +aoresponse_driver.F:942:26: - 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) + 704 | if (.not.ga_destroy(g_temp)) call + | 2 +...... + 942 | if (.not.ga_destroy(g_vectors)) call + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -68236,70 +68224,83 @@ 147 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -hnd_mtpole.F:485:60: +hnd_spinspin.F:318:54: - 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) - | 2 + 310 | call ecce_print1('index atom one',MT_INT,i,1) + | 2 ...... - 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) - | 1 + 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_mtpole.F:938:72: +int_giao_1ega.F:155:10: - 938 | do i = 1, ndens + 155 | if (type.lt.9) then + | ^ +Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] +int_giao_1ega.F:42:18: + + 42 | integer type + | ^ +note: 'type' declared here +int_giao_1ega.F:168:72: + + 168 | max1e = max1e*nblocks | ^ -Warning: 'ndens' is used uninitialized [-Wuninitialized] -hnd_mtpole.F:783:29: +Warning: 'nblocks' may be used uninitialized [-Wmaybe-uninitialized] +int_giao_1ega.F:45:21: - 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) - | ^ -note: 'ndens' was declared here -Compiling hnd_prp_vec_read.F... -Compiling hnd_prop_dens_make.F... -Compiling hnd_property.F... -Compiling giaofock.F... -Compiling hnd_giaox.F... -Compiling hnd_hyperfine_zora.F... -Compiling hnd_gshift_zora.F... -hnd_property.F:96:50: + 45 | integer nblocks + | ^ +note: 'nblocks' was declared here +aoresponse_beta.F:568:58: - 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then - | 2 + 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 ...... - 96 | status=rtdb_get(rtdb,'prop:gshift',MT_INT,1,gshift) ! FA-09-16-10 - | 1 + 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)). -hnd_property.F:188:13: +Compiling aor_r1_beta_anl.F... +Compiling giao_b1_movecs.F... +Compiling fiao_b1_movecs.F... +Compiling get_vecB1.F... +Compiling get_vecF1.F... +Compiling aor_get_fiaoints.F... +Compiling aor_get_giaoints.F... +aoresponse_beta2.F:452:58: - 182 | & job_grid_acc))call errquit('hnd_property:rtdbput failed', - | 2 + 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 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_giaox_zora.F... -Compiling int_giao_1ega.F... -whypfile.F:302:72: - - 302 | open (lfn, file=fname_hyp, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -whypfile.F:82:17: + 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling aoresponse_giao_rhs.F... +fiao_f1_movecs.F:333:56: - 82 | integer lfn - | ^ -note: 'lfn' was declared here -Compiling giao_aotomo.F... -wshldfile.F:296:72: + 290 | & mt_int, 1,index4cphf)) call + | 2 +...... + 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling get_alfaorbeta_reim.F... +aoresponse_driver_new.F:256:21: - 296 | open (lfn, file=fname_shield, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wshldfile.F:73:17: + 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: - 73 | integer lfn - | ^ -note: 'lfn' was declared here + 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_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -68340,8 +68341,61 @@ 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling hnd_diag.F... -Compiling hnd_spinspin.F... +hnd_mtpole.F:485:60: + + 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) + | 2 +...... + 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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 CalcPerturbedTDPmat1.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 +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 +hnd_mtpole.F:938:72: + + 938 | do i = 1, ndens + | ^ +Warning: 'ndens' is used uninitialized [-Wuninitialized] +hnd_mtpole.F:783:29: + + 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) + | ^ +note: 'ndens' was declared here +giao_b1_movecs.F:355:26: + + 217 | & mt_int, 1,ndata)) call + | 2 +...... + 355 | & mt_log, 1,.true.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -68350,7 +68404,6 @@ 287 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling hnd_sdfc.F... hnd_giaox.F:832:60: 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) @@ -68359,85 +68412,91 @@ 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_psoten.F... -hnd_spinspin.F:318:54: +aor_get_giaoints.F:269:61: - 310 | call ecce_print1('index atom one',MT_INT,i,1) - | 2 + 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 ...... - 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling hnd_dsoten.F... -Compiling prop_atom.F... -wgshiftfile.F:316:72: + 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)). +wshldfile.F:296:72: - 316 | open (lfn, file=fname_gshift, status='unknown') + 296 | open (lfn, file=fname_shield, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wgshiftfile.F:85:17: +wshldfile.F:73:17: - 85 | integer lfn + 73 | integer lfn | ^ note: 'lfn' was declared here -Compiling aoresponse_driver.F... -Compiling aoresponse_driver_new.F... -int_giao_1ega.F:155:10: - - 155 | if (type.lt.9) then - | ^ -Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] -int_giao_1ega.F:42:18: +Compiling CalcPerturbedTDPmat1_opt.F... +aoresponse_giao_rhs.F:294:64: - 42 | integer type - | ^ -note: 'type' declared here -int_giao_1ega.F:168:72: + 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 ibo_localization.F... +Compiling pm_localization.F... +Compiling hnd_vec_write.F... +Compiling giao_b1_movecs_tools.F... +Compiling aor_r1_beta_anl_tools.F... +Compiling task_raman.F... +Compiling raman.F... +Compiling raman_input.F... +Compiling waimfile.F... +Compiling hnd_eldmap_grid.F... +Compiling prop_moldenfile.F... +Compiling prop_grid.F... +giaofock.F:930:72: - 168 | max1e = max1e*nblocks + 930 | g_dens=g_dens0 | ^ -Warning: 'nblocks' may be used uninitialized [-Wmaybe-uninitialized] -int_giao_1ega.F:45:21: +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: - 45 | integer nblocks - | ^ -note: 'nblocks' was declared here -Compiling int_mpole_1ega.F... -aoresponse_driver.F:215:21: + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here +Compiling prop_polfromsos.F... +localization_driver.F:496:53: - 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 ...... - 215 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -aoresponse_driver.F:942:26: + 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: - 704 | if (.not.ga_destroy(g_temp)) call - | 2 + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 ...... - 942 | if (.not.ga_destroy(g_vectors)) call - | 1 + 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -aoresponse_driver_new.F:256:21: +raman_input.F:93:58: - 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 + 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) + | 2 ...... - 256 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -giaofock.F:930:72: + 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)). +aor_r1_tensor.F:391:72: - 930 | g_dens=g_dens0 + 391 | & g_temp) ! in : scratch GA array | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:31: +Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] +aor_r1_tensor.F:128:52: - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here -Compiling aoresponse.F... + 128 | double precision ga_trace_diag,coeffre,coeffim + | ^ +note: 'coeffim' was declared here hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -68462,43 +68521,70 @@ 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aoresponse_beta.F... -Compiling aor_write_roadata.F... -Compiling aoresponse_beta2.F... -Compiling fiao_f1_movecs.F... -Compiling aor_r1_tensor.F... -Compiling aor_r1_tensor_giao.F... -Compiling aor_r1_beta.F... -giaofock.F:930:72: +hnd_eldmap_grid.F:111:35: - 930 | g_dens=g_dens0 + 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) + | 2 +...... + 111 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +get_alfaorbeta_reim.F:405:72: + + 405 | ahi(3) = ind1 | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:31: +Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:367:25: - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here -giaofock.F:151:72: + 367 | & caseAO,ind1,ind2 + | ^ +note: 'ind1' was declared here +get_alfaorbeta_reim.F:411:72: - 151 | cam_beta1 =factor_cam*cam_beta + 411 | bhi(3) = ind2 | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:42:33: +Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:367:30: - 42 | double precision factor_cam,cam_alpha1,cam_beta1 - | ^ -note: 'factor_cam' was declared here -giaofock.F:127:72: + 367 | & caseAO,ind1,ind2 + | ^ +note: 'ind2' was declared here +waimfile.F:618:61: - 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) + | 2 +...... + 618 | $ , MT_DBL,1,etot)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +get_alfaorbeta_reim.F:241:72: + + 241 | ahi(3) = ind1 | ^ -Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:23:23: +Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:206:25: - 23 | integer npol,ntot - | ^ -note: 'ntot' was declared here + 206 | & caseAO,ind1,ind2 + | ^ +note: 'ind1' was declared here +get_alfaorbeta_reim.F:247:72: + + 247 | bhi(3) = ind2 + | ^ +Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:206:30: + + 206 | & caseAO,ind1,ind2 + | ^ +note: 'ind2' was declared here +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_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -68523,216 +68609,106 @@ 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aor_r1_beta_anl.F... -Compiling giao_b1_movecs.F... -Compiling fiao_b1_movecs.F... -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: +ibo_localization.F:633:9: - 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: + 633 | if(noff+n1 > nbf) call errquit (pname// + | ^ +Warning: 'noff' may be used uninitialized [-Wmaybe-uninitialized] +ibo_localization.F:66:33: - 366 | integer npol,ntot - | ^ -note: 'ntot' was declared here -Compiling get_vecB1.F... -Compiling get_vecF1.F... -Compiling aor_get_fiaoints.F... -fiao_f1_movecs.F:333:56: + 66 | integer n1, n2, nsing, noff + | ^ +note: 'noff' declared here +ibo_localization.F:633:9: - 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)). -fiao_b1_movecs.F:217:26: + 633 | if(noff+n1 > nbf) call errquit (pname// + | ^ +Warning: 'n1' may be used uninitialized [-Wmaybe-uninitialized] +ibo_localization.F:66:16: - 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)). -aoresponse.F:636:58: + 66 | integer n1, n2, nsing, noff + | ^ +note: 'n1' declared here +ibo_localization.F:643:72: - 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)). -giao_b1_movecs.F:355:26: + 643 | do jmo = 1,n2 + | ^ +Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] +ibo_localization.F:66:20: - 217 | & mt_int, 1,ndata)) call - | 2 -...... - 355 | & mt_log, 1,.true.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -aoresponse_beta.F:568:58: + 66 | integer n1, n2, nsing, noff + | ^ +note: 'n2' declared here +giaofock.F:930:72: - 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)). -aoresponse_beta2.F:452:58: + 930 | g_dens=g_dens0 + | ^ +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: - 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling aor_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: + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here +giao_b1_movecs_tools.F:78:60: - 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 + 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) + | 1 ...... - 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_r1_tensor.F:391:72: - - 391 | & g_temp) ! in : scratch GA array - | ^ -Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] -aor_r1_tensor.F:128:52: - - 128 | double precision ga_trace_diag,coeffre,coeffim - | ^ -note: 'coeffim' was declared here -Compiling pm_localization.F... -aor_get_giaoints.F:269:61: + 758 | $ calc_type_save)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +raman.F:576:61: - 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) | 2 ...... - 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) + 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) (INTEGER(8)/LOGICAL(8)). -Compiling hnd_vec_write.F... -Compiling giao_b1_movecs_tools.F... -localization_driver.F:496:53: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +raman.F:1164:31: - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 + 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 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: + 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)). +task_raman.F:525:51: - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 + 487 | & rmmodes*4, rminfo(1,1))) + | 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 aor_r1_beta_anl_tools.F... -hnd_hyperfine_zora.F:213:10: - - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:46: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:213:10: - - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:46: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:569:43: - - 569 | & skew*conv2MHz, - | ^ -Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:37:52: - - 37 | double precision a(6),axs(3,3),eig(3),conv2MHz - | ^ -note: 'conv2mhz' was declared here -Compiling task_raman.F... -Compiling raman_input.F... -Compiling raman.F... -get_alfaorbeta_reim.F:405:72: - - 405 | ahi(3) = ind1 - | ^ -Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:367:25: - - 367 | & caseAO,ind1,ind2 - | ^ -note: 'ind1' was declared here -get_alfaorbeta_reim.F:411:72: - - 411 | bhi(3) = ind2 - | ^ -Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:367:30: - - 367 | & caseAO,ind1,ind2 - | ^ -note: 'ind2' was declared here -raman_input.F:93:58: + 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_raman.F:1268:14: - 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) + 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 | 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... -get_alfaorbeta_reim.F:241:72: + 1268 | $ gamwidth_in)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +giaofock.F:151:72: - 241 | ahi(3) = ind1 + 151 | cam_beta1 =factor_cam*cam_beta | ^ -Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:206:25: +Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:42:33: - 206 | & caseAO,ind1,ind2 - | ^ -note: 'ind1' was declared here -get_alfaorbeta_reim.F:247:72: + 42 | double precision factor_cam,cam_alpha1,cam_beta1 + | ^ +note: 'factor_cam' was declared here +giaofock.F:127:72: - 247 | bhi(3) = ind2 + 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb | ^ -Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:206:30: +Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:23:23: - 206 | & caseAO,ind1,ind2 - | ^ -note: 'ind2' was declared here -Compiling hnd_eldmap_grid.F... + 23 | integer npol,ntot + | ^ +note: 'ntot' was declared here hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -68741,7 +68717,6 @@ 2750 | status=rtdb_get(rtdb,'prop:shldfile' ,mt_int,1,shldfile) ! for NLMO analysis | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling prop_moldenfile.F... hnd_gshift_zora.F:4308:19: 3123 | & vectors, ! in: MOs @@ -68782,102 +68757,56 @@ 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 prop_grid.F... -hnd_eldmap_grid.F:111:35: - - 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) - | 2 -...... - 111 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -waimfile.F:618:61: - - 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) - | 2 -...... - 618 | $ , MT_DBL,1,etot)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling prop_polfromsos.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: +giaofock.F:503:72: - 633 | if(noff+n1 > nbf) call errquit (pname// - | ^ -Warning: 'n1' may be used uninitialized [-Wmaybe-uninitialized] -ibo_localization.F:66:16: + 503 | cam_beta1 =factor_cam*cam_beta + | ^ +Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:388:44: - 66 | integer n1, n2, nsing, noff - | ^ -note: 'n1' declared here -ibo_localization.F:643:72: + 388 | & cam_alpha1,cam_beta1,factor_cam + | ^ +note: 'factor_cam' was declared here +giaofock.F:478:72: - 643 | do jmo = 1,n2 + 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb | ^ -Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] -ibo_localization.F:66:20: +Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:366:23: - 66 | integer n1, n2, nsing, noff - | ^ -note: 'n2' declared here -giao_b1_movecs_tools.F:78:60: + 366 | integer npol,ntot + | ^ +note: 'ntot' was declared here +hnd_hyperfine_zora.F:213:10: - 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)). -prop_grid.F:38:55: + 213 | if (ac_occ(1) .ne. ac_occ(2)) then + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:46: - 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: + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:213:10: - 487 | & rmmodes*4, rminfo(1,1))) - | 2 -...... - 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_raman.F:1268:14: + 213 | if (ac_occ(1) .ne. ac_occ(2)) then + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:46: - 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 - | 2 -...... - 1268 | $ gamwidth_in)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -raman.F:576:61: + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:569:43: - 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: + 569 | & skew*conv2MHz, + | ^ +Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:37:52: - 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)). + 37 | double precision a(6),axs(3,3),eig(3),conv2MHz + | ^ +note: 'conv2mhz' was declared here hnd_gshift_zora.F:5074:34: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -68933,10 +68862,10 @@ Compiling mnsol_interface.F... Compiling mnsol.F... Compiling solv_data.F... +Compiling cosmo_smd_output.F... +Compiling cosmo_vem_output.F... Compiling cosmo_lebedev.F... Compiling cosmo_fibonacci.F... -Compiling cosmo_vem_output.F... -Compiling cosmo_smd_output.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/solvation' mnsol_interface.F:62:58: @@ -69009,12 +68938,20 @@ Compiling cosmo_input.F... Compiling cosmo_initialize.F... Compiling cosmo_tidy.F... -Compiling cosmo_charges.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)) @@ -69023,6 +68960,14 @@ 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)). +grad_hnd_cos.F:197:23: + + 188 | $ dbl_mb(k_rad)) + | 2 +...... + 197 | $ int_mb(k_efciat))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hnd_coschg.F:619:43: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -69071,30 +69016,6 @@ 1295 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cosmo_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)) - | 2 -...... - 197 | $ int_mb(k_efciat))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cosmo_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, @@ -69127,16 +69048,14 @@ 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: +cosmo_charges.F:102:55: - 263 | integer ndens,nvirt(2) - | ^ -note: 'ndens' declared here + 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:419:72: 419 | $ *cosff((rr-rin(iat1))/(rout(iat1)-rin(iat1)))) @@ -69157,6 +69076,16 @@ 129 | double precision dE, qfac, fact, dx, dy, dz, rr | ^ note: 'fact' was declared here +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_cosmo_lib.F:897:55: 894 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) @@ -69203,14 +69132,6 @@ Compiling nwpw_vectors_input.F... Making all in nwpwlib make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib' -nwpw_default.F:165:54: - - 151 | > frac_coord) - | 2 -...... - 165 | > btdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). nwpw_vectors_input.F:243:51: 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -69235,6 +69156,14 @@ 436 | value = rtdb_put(rtdb,'band:dos-grid',mt_int,3,cell_expand) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +nwpw_default.F:165:54: + + 151 | > frac_coord) + | 2 +...... + 165 | > btdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). nwpw_input.F:1467:33: 1462 | > mt_int,2,loop)) then @@ -69845,8 +69774,8 @@ 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... @@ -70607,8 +70536,8 @@ 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.F... Compiling K1dB-mpi.F... +Compiling K1dB.F... K1dB-mpi.F:73:27: 30 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, @@ -71058,8 +70987,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/TMatrix' Compiling dgemm_omp.F... Compiling dgamm_omp.F... -Compiling daxpy_omp.F... Compiling saxpy_omp.F... +Compiling daxpy_omp.F... Compiling dscal_omp.F... Compiling zscal_omp.F... Compiling ffm_multiply_omp_group.F... @@ -71099,6 +71028,13 @@ 56 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_check_header.F:58:25: + + 57 | call iread(4,version,1) + | 2 + 58 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:74:49: 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) @@ -71107,6 +71043,14 @@ 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) @@ -71147,21 +71091,6 @@ 141 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_check_header.F:58:25: - - 57 | call iread(4,version,1) - | 2 - 58 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_check_header.F:80:52: - - 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_get_header.F:45:22: 44 | call iread(4,version,1) @@ -71518,22 +71447,6 @@ 1710 | call ycopy(n2ft3d,0.0d0,0,r,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -balance.F:483:24: - - 416 | > A(indx), - | 2 -...... - 483 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). -balance.F:501:24: - - 434 | > A(indx), - | 2 -...... - 501 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). c_balance.F:457:24: 390 | > A(indx), @@ -71550,6 +71463,22 @@ 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), + | 2 +...... + 483 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). +balance.F:501:24: + + 434 | > A(indx), + | 2 +...... + 501 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). pack.F:2993:66: 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) @@ -71681,8 +71610,8 @@ Compiling ion.F... Compiling katm_list.F... Compiling fcoord.f... -Compiling seperate_pointcharge.F... Compiling seperate_molpsp.F... +Compiling seperate_pointcharge.F... Compiling ion_scaling_atoms.F... seperate_molpsp.F:199:72: @@ -71916,6 +71845,22 @@ Compiling pauli.c... Compiling dirac.c... Compiling zora.c... +Compiling dft.c... +Compiling hartree.c... +Compiling dirac_exchange.c... +Compiling perdew_wang.c... +Compiling perdew_zunger.c... +Compiling vosko.c... +Compiling pbe_exchange.c... +Compiling pbe_correlation.c... +Compiling revpbe_exchange.c... +Compiling revpbe_correlation.c... +Compiling becke_exchange.c... +Compiling lyp_correlation.c... +Compiling hamann.c... +Compiling troullier.c... +Compiling xpansion.c... +Compiling gaussj.c... hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; @@ -71941,6 +71886,8 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ +Compiling vanderbilt.c... +Compiling xpansion2.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); @@ -71954,44 +71901,15 @@ | | | | | double * | long unsigned int -Compiling dft.c... -teter_parse.c: In function 'teter_parse_': -teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 101 | int argc; - | ^~~~ -teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] - 90 | double r0,xx; - | ^~ -qmmm_parse.c: In function 'qmmm_parse_': -qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 93 | int argc; - | ^~~~ -qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] - 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; - | ^~~~~~~ -Compiling hartree.c... -dirac.c: In function 'R_Dirac': -dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] - 43 | L2, L0, +Compiling psp1d.c... +Compiling generate_rho_semicore.c... +Compiling debug.c... +Compiling rhamann.c... +Compiling rtroullier.c... +zora.c: In function 'R_ZORA': +zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] + 45 | L2, L0, | ^~ -dirac.c: In function 'R_Dirac_Fixed_E': -dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] - 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; - | ^~ -dirac.c: In function 'R_Dirac_FixedLogDeriv': -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; - | ^ -dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] - 459 | sum, a, scale, m1scale, - | ^~~~~ -dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] - 459 | sum, a, scale, m1scale, - | ^ 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; @@ -72020,9 +71938,6 @@ carter_parse.c:82:7: warning: unused variable 'pspl' [-Wunused-variable] 82 | **pspl; | ^~~~ -dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] - 457 | L2, L0, - | ^~ carter_parse.c:81:7: warning: unused variable 'psil' [-Wunused-variable] 81 | **psil, | ^~~~ @@ -72041,9 +71956,6 @@ carter_parse.c:80:30: warning: unused variable 'tmp2' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~ -dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] - 449 | int i, j, iteration, node, Ninf, Ngrid; - | ^~~~ carter_parse.c:80:24: warning: unused variable 'tmp' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~ @@ -72059,29 +71971,7 @@ 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; - | ^~~~ -Compiling dirac_exchange.c... -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; - | ^ -zora.c: In function 'R_ZORA': -zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] - 45 | L2, L0, - | ^~ +Compiling rpsp.c... 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; @@ -72090,35 +71980,41 @@ pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 365 | node, | ^~~~ -atom.c: In function 'solve_Atom': -atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] - 314 | int it, converged, sz; - | ^~ -atom.c: In function 'solve_Scattering_State_Atom': -atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] - 546 | int st; - | ^~ -atom.c: In function 'print_Atom': -atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] - 640 | int i, st; - | ^~ -Compiling perdew_wang.c... -dft.c: In function 'R_Screening_Cut': -dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] - 140 | int k,NN,n0,n1=0; - | ^~ +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; + | ^~~~ +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; + | ^~~~~~~ perdew_wang.c: In function 'R_Perdew_Wang': +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; + | ^~ perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 46 | double sevensixth; | ^~~~~~~~~~ perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 45 | double onesixth; | ^~~~~~~~ -Compiling perdew_zunger.c... -Compiling vosko.c... -Compiling pbe_exchange.c... -Compiling pbe_correlation.c... -Compiling revpbe_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; + | ^~~~~~~~~~~~~~~ +vosko.c:85:40: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 85 | double onesixth,onethird,fourthird,twothird; + | ^~~~~~~~ +vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] + 85 | double onesixth,onethird,fourthird,twothird; + | ^~~~~~~~~ perdew_zunger.c: In function 'R_Perdew_Zunger': perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 56 | double two_to_onethird; @@ -72136,40 +72032,35 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ +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; + | ^~ +get_word.c: In function 'get_line': +In file included from pspsolve.c:19: +rpspsolve.c: In function 'rpspsolve_': +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; + | ^ +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; + | ^ 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; | ^~~~~~~~ -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; - | ^~~~~~~~~~~~~~~ -vosko.c:85:40: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 85 | double onesixth,onethird,fourthird,twothird; - | ^~~~~~~~ -vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] - 85 | double onesixth,onethird,fourthird,twothird; - | ^~~~~~~~~ -Compiling 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; - | ^~~~~~~~ -dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] - 162 | m = (v1-v0)/(r1-r0); - | ~~~^~~~ -dft.c:141:11: note: 'r0' was declared here - 141 | double r0,r1=0.0,v0,v1=0.0,m,b; - | ^~ -dft.c:162:14: warning: 'v0' may be used uninitialized [-Wmaybe-uninitialized] - 162 | m = (v1-v0)/(r1-r0); - | ~~~^~~~ -dft.c:141:21: note: 'v0' was declared here - 141 | double r0,r1=0.0,v0,v1=0.0,m,b; - | ^~ -Compiling becke_exchange.c... -Compiling lyp_correlation.c... -Compiling hamann.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; @@ -72177,16 +72068,10 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ -Compiling troullier.c... -Compiling xpansion.c... -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 gaussj.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; + | ^~~~~~~~ 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; @@ -72221,43 +72106,95 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ -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; - | ^~~~~ -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 xpansion2.c... +atom.c: In function 'solve_Atom': +atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] + 314 | int it, converged, sz; + | ^~ +dirac.c: In function 'R_Dirac': +dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] + 43 | L2, L0, + | ^~ +atom.c: In function 'solve_Scattering_State_Atom': +atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] + 546 | int st; + | ^~ +dirac.c: In function 'R_Dirac_Fixed_E': +dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] + 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; + | ^~ +atom.c: In function 'print_Atom': +atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] + 640 | int i, st; + | ^~ +dirac.c: In function 'R_Dirac_FixedLogDeriv': +dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] + 459 | sum, a, scale, m1scale, + | ^~~~~ +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; + | ^~~~~~~~~~~ +dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] + 459 | sum, a, scale, m1scale, + | ^ +dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] + 457 | L2, L0, + | ^~ +dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] + 449 | int i, j, iteration, node, Ninf, Ngrid; + | ^~~~ 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; | ^~~ -Compiling psp1d.c... xpansion2.c: In function 'ddp_xpansion2': xpansion2.c:89:27: warning: variable 'r10' set but not used [-Wunused-but-set-variable] 89 | double r1,r2,r4,r6,r8,r10; | ^~~ xpansion2.c: In function 'dddp_xpansion2': +troullier.c: In function 'solve_Troullier': xpansion2.c:115:27: warning: variable 'r9' set but not used [-Wunused-but-set-variable] 115 | double r1,r2,r3,r5,r7,r9; | ^~ +troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 191 | double al,amesh,rmax,Zion; + | ^~~~~ xpansion2.c: In function 'ddddp_xpansion2': 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 debug.c... -Compiling rhamann.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; + | ^~~~~ +rtroullier.c: In function 'solve_RelTroullier': +rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 173 | double al, amesh, rmax, Zion; + | ^~~~~ rhamann.c: In function 'Suggested_Param_RelHamann': rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; | ^~~~ -Compiling rtroullier.c... -Compiling rpsp.c... -Making all in paw_atom +rpsp.c: In function 'init_RelPsp': +rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] + 76 | char *w, *tc; + | ^~ +rpsp.c:73:14: warning: unused variable 'p2' [-Wunused-variable] + 73 | int p, p1, p2; + | ^~ +rpsp.c:73:10: warning: unused variable 'p1' [-Wunused-variable] + 73 | int p, p1, p2; + | ^~ +rpsp.c: At top level: +rpsp.c:53:23: warning: 'clocal' defined but not used [-Wunused-variable] + 53 | static double rlocal, clocal; + | ^~~~~~ +rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] + 53 | static double rlocal, clocal; + | ^~~~~~ gaussj.c: In function 'gaussj': gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] 62 | if (irow != icol) @@ -72271,11 +72208,20 @@ gaussj.c:27:14: note: 'irow' was declared here 27 | int icol,irow; | ^~~~ +Making all in paw_atom make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' -rtroullier.c: In function 'solve_RelTroullier': -rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 173 | double al, amesh, rmax, Zion; - | ^~~~~ +dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] + 162 | m = (v1-v0)/(r1-r0); + | ~~~^~~~ +dft.c:141:11: note: 'r0' was declared here + 141 | double r0,r1=0.0,v0,v1=0.0,m,b; + | ^~ +dft.c:162:14: warning: 'v0' may be used uninitialized [-Wmaybe-uninitialized] + 162 | m = (v1-v0)/(r1-r0); + | ~~~^~~~ +dft.c:141:21: note: 'v0' was declared here + 141 | double r0,r1=0.0,v0,v1=0.0,m,b; + | ^~ hamann.c: In function 'solve_Hamann': hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 455 | R_Screening_Cut(Vc); @@ -72283,23 +72229,6 @@ hamann.c:209:23: note: 'w1l_prime' was declared here 209 | double *w1l,*w1l_prime, | ^~~~~~~~~ -rpsp.c: In function 'init_RelPsp': -rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] - 76 | char *w, *tc; - | ^~ -rpsp.c:73:14: warning: unused variable 'p2' [-Wunused-variable] - 73 | int p, p1, p2; - | ^~ -rpsp.c:73:10: warning: unused variable 'p1' [-Wunused-variable] - 73 | int p, p1, p2; - | ^~ -rpsp.c: At top level: -rpsp.c:53:23: warning: 'clocal' defined but not used [-Wunused-variable] - 53 | static double rlocal, clocal; - | ^~~~~~ -rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] - 53 | static double rlocal, clocal; - | ^~~~~~ 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); @@ -72314,10 +72243,6 @@ schrodin.c:46:16: note: 'de' was declared here 46 | double E, de, | ^~ -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; - | ^~~~~~~~~~ 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); @@ -72333,6 +72258,10 @@ 376 | double ddelta; | ^~~~~~ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' +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 paw_atom_driver.c... Compiling paw_atom.c... Compiling paw_basis.c... @@ -72343,8 +72272,8 @@ Compiling paw_kinetic_energy.c... Compiling paw_potential.c... Compiling paw_dirac_exchange.c... -Compiling paw_hartree.c... Compiling paw_vosko.c... +Compiling paw_hartree.c... Compiling paw_core.c... Compiling paw_comp_charge.c... Compiling paw_ion.c... @@ -72353,6 +72282,27 @@ Compiling paw_loggrid.c... Compiling paw_bisect.c... Compiling paw_error_function.c... +Compiling paw_get_inverse.c... +Compiling paw_my_constants.c... +Compiling paw_utilities.c... +Compiling paw_output.c... +Compiling paw_sdir.c... +Compiling paw_my_memory.c... +paw_output.c: In function 'paw_generate_basis_file': +paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] + 39 | double** psi_ps0; + | ^~~~~~~ +paw_scattering.c: In function 'paw_solve_paw_scattering': +paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] + 26 | double tmp; + | ^~~ +paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 110 | int Ngrid; + | ^~~~~ +paw_basis.c: In function 'paw_init_paw_basis': +paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 116 | double *rgrid; + | ^~~~~ paw_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); @@ -72360,10 +72310,6 @@ paw_atom_driver.c:103:14: warning: unused variable 'argc' [-Wunused-variable] 103 | int argc; | ^~~~ -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:102:14: warning: unused variable 'comment' [-Wunused-variable] 102 | char comment[255]; | ^~~~~~~ @@ -72382,10 +72328,7 @@ paw_atom_driver.c:96:26: warning: unused variable 'qchrg' [-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_orbitals.c: In function 'paw_solve_scattering_orbitals': paw_atom_driver.c:96:20: warning: unused variable 'fchrg' [-Wunused-variable] 96 | double rchrg,fchrg,qchrg,pi; | ^~~~~ @@ -72401,19 +72344,17 @@ paw_atom_driver.c:95:21: warning: unused variable 'rcore' [-Wunused-variable] 95 | double r2well,rcore[10],e99,e999; | ^~~~~ +paw_atom.c: In function 'paw_init_paw_atom': paw_atom_driver.c:95:14: warning: unused variable 'r2well' [-Wunused-variable] 95 | double r2well,rcore[10],e99,e999; | ^~~~~~ paw_atom_driver.c:94:29: warning: unused variable 'pspxc' [-Wunused-variable] 94 | int pspdat,pspcode,pspxc; | ^~~~~ -paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': -paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 356 | node, - | ^~~~ paw_atom_driver.c:94:21: warning: unused variable 'pspcode' [-Wunused-variable] 94 | int pspdat,pspcode,pspxc; | ^~~~~~~ +paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': paw_atom_driver.c:94:14: warning: unused variable 'pspdat' [-Wunused-variable] 94 | int pspdat,pspcode,pspxc; | ^~~~~~ @@ -72432,6 +72373,9 @@ paw_atom_driver.c:91:19: warning: unused variable 'locp' [-Wunused-variable] 91 | int lmax,locp,lmaxp; | ^~~~ +paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 453 | double *rgrid; + | ^~~~~ paw_atom_driver.c:91:14: warning: unused variable 'lmax' [-Wunused-variable] 91 | int lmax,locp,lmaxp; | ^~~~ @@ -72441,7 +72385,9 @@ paw_atom_driver.c:89:14: warning: unused variable 'drl' [-Wunused-variable] 89 | double drl,rmax; | ^~~ -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:88:7: warning: unused variable 'pspl' [-Wunused-variable] 88 | **pspl; | ^~~~ @@ -72451,6 +72397,9 @@ 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_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 356 | node, + | ^~~~ 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, | ^~~~~~~ @@ -72466,9 +72415,6 @@ paw_atom_driver.c:86:24: warning: unused variable 'tmp' [-Wunused-variable] 86 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~ -paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 316 | double *rgrid; - | ^~~~~ 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, | ^~ @@ -72523,14 +72469,17 @@ 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_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_generate_projectors_vanderbilt': paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 645 | double max_phi; | ^~~~~~~ +paw_potential.c: In function 'paw_print_paw_potential_to_file': +paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] + 649 | fclose(fp); + | ^~~~~~~~~~ +paw_potential.c:647:9: note: call to 'fclose' here + 647 | fclose(fp); + | ^~~~~~~~~~ paw_basis.c: In function 'paw_generate_projectors_blochl': paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] 854 | double **test_matrix; @@ -72542,19 +72491,6 @@ paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 1453 | int Ngrid; | ^~~~~ -paw_potential.c: In function 'paw_print_paw_potential_to_file': -paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] - 649 | fclose(fp); - | ^~~~~~~~~~ -paw_potential.c:647:9: note: call to 'fclose' here - 647 | fclose(fp); - | ^~~~~~~~~~ -Compiling paw_get_inverse.c... -Compiling paw_my_constants.c... -Compiling paw_utilities.c... -Compiling paw_output.c... -Compiling paw_sdir.c... -Compiling paw_my_memory.c... paw_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]); @@ -72583,13 +72519,6 @@ 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]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -paw_output.c: In function 'paw_generate_basis_file': -paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] - 39 | double** psi_ps0; - | ^~~~~~~ -paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] - 26 | double tmp; - | ^~~ paw_basis.c: In function 'paw_print_basis_to_file': paw_basis.c:1217:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); @@ -72649,25 +72578,9 @@ Compiling is_sORd.F... Compiling psi_filefind.F... Compiling v_psi_filefind.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -pair_distab.F:61:43: - - 60 | call Parallel_Brdcst_values(MASTER,1,volume) - | 2 - 61 | call Parallel_Brdcst_values(MASTER,9,unita) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cpmd_properties.F:163:36: - - 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) - | 2 -...... - 163 | > mt_dbl,9,unita)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling getfilling.F... -Compiling densityofstates.F... Compiling CIF_write.F... +Compiling densityofstates.F... Compiling MOTION_nframes.F... Compiling spdf_name.F... Compiling cell.F... @@ -72683,18 +72596,18 @@ Compiling nwpw_double_factorial.F... Compiling nwpw_kbpp_ray.F... Compiling nwpw_talker.c... -cpsi_data.F:529:36: - - 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) - | 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_expression.F... Compiling nwpw_emachine.c... Compiling BA_memory.F... Compiling btdb.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' +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) analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -72703,8 +72616,14 @@ 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling beom.F... -Compiling task_paulsmatrix.F... +cpmd_properties.F:163:36: + + 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) + | 2 +...... + 163 | > mt_dbl,9,unita)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwpw_talker.c: In function 'nwpw_talker_': nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] 62 | int sock = 0, valread; @@ -72713,12 +72632,26 @@ nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] 250 | int sock = 0, valread; | ^~~~~~~ -Compiling nwpw_gaunt.F... -Compiling nwpw_cosmo.F... -Compiling nwpw_born.F... -Compiling nwpw_cdft.F... -Compiling nwpw_compcharge.F... -Compiling nwpw_fftpack3d.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_emachine.c: In function 'nwpw_emachine': +nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] + 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_fmachine': +nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] + 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_emachine_parse_': +nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] + 971 | int i; + | ^ +Compiling beom.F... nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -72743,40 +72676,19 @@ 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -nwpw_emachine.c: In function 'nwpw_gencode': -nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~~ -nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine': -nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] - 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_fmachine': -nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] - 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine_parse_': -nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] - 971 | int i; - | ^ -Compiling nwpw_gintegrals3.F... -Compiling nwpw_xc.F... -Compiling nwpw_vosko.F... -Compiling nwpw_gga.F... -Compiling nwpw_SpecialKummer.F... -Compiling nwpw_GaussBessel.F... -nwpw_born.F:156:60: +Compiling task_paulsmatrix.F... +Compiling nwpw_cosmo.F... +Compiling nwpw_born.F... +Compiling nwpw_cdft.F... +Compiling nwpw_fftpack3d.F... +cpsi_data.F:529:36: - 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) - | 2 + 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) + | 2 ...... - 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling nwpw_WGaussian.F... + 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) nwpw_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) @@ -72833,6 +72745,22 @@ 344 | call dcfftf(nx,tmp,tmp(tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_cdft.F:65:32: + + 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) + | 2 +...... + 65 | > nion,dbl_mb(qcdft(1)))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +nwpw_born.F:156:60: + + 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) + | 2 +...... + 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -72897,15 +72825,17 @@ 256 | > btdb_put(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling nwpw_gaunt.F... +Compiling nwpw_compcharge.F... +Compiling nwpw_gintegrals3.F... +Compiling nwpw_xc.F... +Compiling nwpw_vosko.F... +Compiling nwpw_gga.F... +Compiling nwpw_SpecialKummer.F... +Compiling nwpw_GaussBessel.F... +Compiling nwpw_WGaussian.F... Compiling nwpw_gauss_weights.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)). +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))) @@ -72927,7 +72857,6 @@ 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) | 1 Warning: Missing actual argument for argument '_formal_74' at (1) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1260:72: 1260 | > dbl_mb(tmp(1))) @@ -74418,8 +74347,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' Compiling md_xs_input.F... -Compiling md_xs.F... Compiling feff6Lib.F... +Compiling md_xs.F... md_xs_input.F:125:50: 113 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,icenter) @@ -74605,6 +74534,13 @@ Compiling nwpwxc_c_vwn1_rpa.F... Compiling nwpwxc_c_vwn2.F... Compiling nwpwxc_c_vwn3.F... +Compiling nwpwxc_c_vwn4.F... +Compiling nwpwxc_c_vwn5.F... +Compiling nwpwxc_c_op.F... +Compiling nwpwxc_cs00.F... +Compiling nwpwxc_vdw3b.F... +Compiling nwpwxc_vdw3c.F... +Compiling nwpwxcP_xc_b97.c... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -74615,22 +74551,8 @@ 104 | double precision zeta, ccc | ^ note: 'ccc' was declared here -Compiling nwpwxc_c_vwn4.F... -Compiling nwpwxc_c_vwn5.F... -Compiling nwpwxc_c_op.F... -Compiling nwpwxc_cs00.F... -Compiling nwpwxc_vdw3b.F... -Compiling nwpwxc_vdw3c.F... -Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.F... Compiling nwpwxc_c_b97.F... -nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': -nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] - 551 | double Gec_a0=0.0,Gec_b0=0.0; - | ^~~~~~ -nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] - 551 | double Gec_a0=0.0,Gec_b0=0.0; - | ^~~~~~ Compiling nwpwxc_xc_kt1.F... Compiling nwpwxc_c_spbe.F... Compiling nwpwxc_x_ssbD_1.F... @@ -74638,23 +74560,23 @@ Compiling nwpwxc_c_perdew86.F... Compiling nwpwxc_x_pw91.F... Compiling nwpwxc_x_pw6.F... +nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': +nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] + 551 | double Gec_a0=0.0,Gec_b0=0.0; + | ^~~~~~ +nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] + 551 | double Gec_a0=0.0,Gec_b0=0.0; + | ^~~~~~ +Compiling nwpwxc_x_b86b.F... +Compiling nwpwxc_x_scan.F... +Compiling nwpwxc_c_scan.F... +./build_dftd3a.sh +using existing dftd3.tgz 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' -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; - | ^~~~~~~~~ nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -74735,18 +74657,25 @@ 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... -Compiling nwpwxc_x_scan.F... -Compiling nwpwxc_c_scan.F... -./build_dftd3a.sh +patching file nwpwxc_vdw3a.F +Compiling nwpwxc_vdw3a.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; + | ^~~~~~~~~ nwpwxc_vdw3b.F:1337:6: 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) | ^ Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] -using existing dftd3.tgz -patching file nwpwxc_vdw3a.F -Compiling nwpwxc_vdw3a.F... nwpwxc_vdw3a.F:1785:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -74947,21 +74876,9 @@ Compiling psi_history.F... Compiling psi_write_filename.F... Compiling psi_read_filename.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) - | 2 -...... - 805 | call ycopy(n*n,0.0d0,0,MM,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling polarizability.F... +Compiling berry_phase_pol.F... +Compiling rho_symmetrizer.F... rho_read.F:82:25: 81 | call iread(5,version,1) @@ -74969,6 +74886,21 @@ 82 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_read.F:104:56: + + 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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) v_psi_read.F:89:22: 88 | call iread(5,version,1) @@ -74984,22 +74916,6 @@ 92 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_read.F:104:56: - - 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Grassman.F:805:29: - - 142 | call ycopy(2*n*nfft3d,A,1,C,1) - | 2 -...... - 805 | call ycopy(n*n,0.0d0,0,MM,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). v_psi_read.F:100:56: 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) @@ -75016,51 +74932,19 @@ 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_dmatrix.F:338:20: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_dmatrix.F:269:22: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_write_filename.F:92:26: - - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:95:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 95 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:243:26: +v_psi_write.F:101:26: - 91 | call iwrite(6,version,1) + 100 | call iwrite(6,version,1) | 2 -...... - 243 | call iwrite(6,nfft,3) + 101 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:246:26: +v_psi_write.F:104:26: - 91 | call iwrite(6,version,1) + 100 | call iwrite(6,version,1) | 2 ...... - 246 | call iwrite(6,ne,2) + 104 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:76:22: @@ -75126,6 +75010,69 @@ 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) +Grassman.F:805:21: + + 142 | call ycopy(2*n*nfft3d,A,1,C,1) + | 2 +...... + 805 | call ycopy(n*n,0.0d0,0,MM,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Grassman.F:805:29: + + 142 | call ycopy(2*n*nfft3d,A,1,C,1) + | 2 +...... + 805 | call ycopy(n*n,0.0d0,0,MM,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +psi_write_filename.F:92:26: + + 91 | call iwrite(6,version,1) + | 2 + 92 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:95:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 95 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:243:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 243 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:246:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 246 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_dmatrix.F:338:20: + + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 +...... + 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psi_dmatrix.F:269:22: + + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 +...... + 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) @@ -75134,19 +75081,67 @@ 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -v_psi_write.F:101:26: +psi_write.F:105:26: - 100 | call iwrite(6,version,1) + 104 | call iwrite(6,version,1) | 2 - 101 | call iwrite(6,nfft,3) + 105 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:104:26: +psi_write.F:108:26: - 100 | call iwrite(6,version,1) + 104 | call iwrite(6,version,1) | 2 ...... - 104 | call iwrite(6,ne,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: @@ -75276,72 +75271,6 @@ 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling polarizability.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) -Compiling berry_phase_pol.F... -Compiling rho_symmetrizer.F... psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -75646,6 +75575,14 @@ Compiling psi_H.F... Compiling psi_Hv4.F... Compiling electron.F... +psi_H.F:113:42: + + 107 | > dbl_mb(Hpsi_r(1))) + | 2 +...... + 113 | > 2*nfft3d,dcpl_mb(vall(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi_Hv4.F:112:39: 104 | > dbl_mb(Hpsi_r(1))) @@ -75662,14 +75599,6 @@ 611 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(vpsi(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi_H.F:113:42: - - 107 | > dbl_mb(Hpsi_r(1))) - | 2 -...... - 113 | > 2*nfft3d,dcpl_mb(vall(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi_H.F:583:72: 583 | call D3dB_r_Zero(1,dbl_mb(Horb_r(1))) @@ -75781,8 +75710,8 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/coulomb' Compiling coulomb.F... Compiling coulomb2.F... -Compiling coulomb_screened_small.F... Compiling coulomb_screened.F... +Compiling coulomb_screened_small.F... Compiling coulomb_filter.F... coulomb2.F:399:27: @@ -75880,6 +75809,7 @@ Making all in vdw-DF make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' +make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_all.F... Compiling v_exc.F... Compiling v_dirac.F... @@ -75891,7 +75821,6 @@ Compiling pbesol.f... Compiling revpbe.f... Compiling blyp.f... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling b3lyp.F... Compiling bnl2007_x.F... Compiling hsepbe.F... @@ -75901,6 +75830,47 @@ Compiling tpss03.f... Compiling scan.f... Compiling r2scan.f... +Compiling pw91c.f... +Compiling pbe96x.f... +Compiling pbe96c.f... +Compiling m06.f... +Compiling m06-l.f... +nwpw_meta_gga.F:163:39: + + 45 | > dbl_mb(dfdtau(1))) + | 2 +...... + 163 | > dcpl_mb(dpsi(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_meta_gga.F:290:36: + + 190 | call D3dB_r_Zero_Ends(1,dbl_mb(tau(1)+(ms-1)*n2ft3d)) + | 2 +...... + 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)). +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:36: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:36: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -76001,47 +75971,6 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here -nwpw_meta_gga.F:163:39: - - 45 | > dbl_mb(dfdtau(1))) - | 2 -...... - 163 | > dcpl_mb(dpsi(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_meta_gga.F:290:36: - - 190 | call D3dB_r_Zero_Ends(1,dbl_mb(tau(1)+(ms-1)*n2ft3d)) - | 2 -...... - 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)). -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -Compiling pw91c.f... -Compiling pbe96x.f... -Compiling pbe96c.f... -Compiling m06.f... -Compiling m06-l.f... v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -76082,10 +76011,10 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here -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) @@ -76355,8 +76284,8 @@ 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: @@ -76419,26 +76348,6 @@ 762 | call D3dB_r_dsum(1,dbl_mb(tmp1(1)),ss) | 2 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 semicore.F:841:24: 593 | call D3dB_r_SMul1(1,scal2*scal2,Aus) @@ -76493,36 +76402,26 @@ 35 | integer G(3),npack1,nion,nu | ^ note: 'g[2]' was declared here -psp_U.F:394:72: - - 394 | > dbl_mb(asum(1)+3*(n-1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:18: - - 200 | integer G(3),npack1,nion,nu - | ^ -note: 'g[0]' was declared here -psp_U.F:396:72: +psp_U.F:825:72: - 396 | > dbl_mb(asum(1)+1+3*(n-1))) + 825 | density_total = density(1)+density(ispin) | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:18: +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:38: - 200 | integer G(3),npack1,nion,nu - | ^ -note: 'g[1]' was declared here -psp_U.F:398:72: + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^ +note: 'density' declared here +psp_U.F:825:72: - 398 | > dbl_mb(asum(1)+2+3*(n-1))) + 825 | density_total = density(1)+density(ispin) | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:18: +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:38: - 200 | integer G(3),npack1,nion,nu - | ^ -note: 'g[2]' was declared here + 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) @@ -76714,6 +76613,36 @@ 4495 | > fion) | 1 Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) +psp_U.F:394:72: + + 394 | > dbl_mb(asum(1)+3*(n-1))) + | ^ +Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:200:18: + + 200 | integer G(3),npack1,nion,nu + | ^ +note: 'g[0]' was declared here +psp_U.F:396:72: + + 396 | > dbl_mb(asum(1)+1+3*(n-1))) + | ^ +Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:200:18: + + 200 | integer G(3),npack1,nion,nu + | ^ +note: 'g[1]' was declared here +psp_U.F:398:72: + + 398 | > dbl_mb(asum(1)+2+3*(n-1))) + | ^ +Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:200:18: + + 200 | integer G(3),npack1,nion,nu + | ^ +note: 'g[2]' was declared here psp.F:4339:22: 4337 | call iread(5,psp_type,1) @@ -77085,11 +77014,6 @@ 1120 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[2]' was declared here -paw.F:3420:23: - - 3420 | real*8 wij,taunt - | ^ -Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] psp.F:2033:72: 2033 | > dbl_mb(xtmp(1)),fion(1,ii)) @@ -77120,6 +77044,11 @@ 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))) @@ -77167,6 +77096,62 @@ 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_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_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) @@ -77207,22 +77192,6 @@ 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs3.F:80:40: - - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs3.F:93:25: - - 86 | > dbl_mb(ss(1)), - | 2 -...... - 93 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) @@ -77256,53 +77225,13 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs.F:116:55: - - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_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 + + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),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) + 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-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 @@ -77421,37 +77350,31 @@ Compiling integrate_stress_ray.F... Compiling aorbs_formatter.F... Compiling kbpp_orb.F... -kbpp_orb.F:103:48: - - 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 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) -kbpp_orb.F:275:23: - - 274 | call iwrite(2,version,1) - | 2 - 275 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_orb.F:280:23: - - 276 | call dwrite(2,unita,9) - | 2 -...... - 280 | call dwrite(2,rcut,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_orb.F:281:23: +Compiling integrate_kbpp_orb.F... +Compiling integrate_pawppv1.F... +Compiling integrate_paw_ray.F... +Compiling kbppv3d.F... +Compiling kbppv3d_stress.F... +Compiling integrate_kbppv3d.f... +Compiling integrate_d_stress.F... +Compiling integrate_kbppv3d_new.f... +Compiling integrate_d_stress_new.F... +Compiling kbppv3e.F... +Compiling kbppv3e_stress.F... +psp_formatter_input.F:238:36: - 276 | call dwrite(2,unita,9) - | 2 + 192 | > mt_int,1,kbpp_number)) + | 2 ...... - 281 | call dwrite(2,lmbda,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) + 238 | > mt_dbl,1,rlocal)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling integrate_kbppv3e.f... +Compiling integrate_kbppv3e_new.f... +Compiling integrate_kbppv3e_ray.f... +Compiling integrate_e_stress.F... +Compiling integrate_e_stress_new.F... +Compiling integrate_e_stress_ray.F... kbppv3-stress.F:100:27: 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -77475,14 +77398,86 @@ 322 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_formatter_input.F:238:36: +hghppv1.F:121:27: - 192 | > mt_int,1,kbpp_number)) - | 2 + 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 ...... - 238 | > 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)). +hghppv1.F:359:23: + + 357 | call iwrite(2,psp_type,1) + | 2 + 358 | call iwrite(2,version,1) + 359 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghppv1.F:362:23: + + 360 | call dwrite(2,unita,9) + | 2 + 361 | call cwrite(2,atom,2) + 362 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:363:23: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 363 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:380:41: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 380 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:382:23: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 382 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psp_stress_formatter.F:79:33: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 79 | > mt_dbl,1,rlocal) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +psp_stress_formatter.F:108:58: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psp_formatter.F:78:33: + + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 78 | > mt_dbl,1,rlocal) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +psp_formatter.F:98:58: + + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3.F:110:48: 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -77531,6 +77526,37 @@ 393 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_orb.F:103:48: + + 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 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) +kbpp_orb.F:275:23: + + 274 | call iwrite(2,version,1) + | 2 + 275 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_orb.F:280:23: + + 276 | call dwrite(2,unita,9) + | 2 +...... + 280 | call dwrite(2,rcut,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_orb.F:281:23: + + 276 | call dwrite(2,unita,9) + | 2 +...... + 281 | call dwrite(2,lmbda,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) @@ -77635,135 +77661,6 @@ 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: - - 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 -...... - 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hghppv1.F:359:23: - - 357 | call iwrite(2,psp_type,1) - | 2 - 358 | call iwrite(2,version,1) - 359 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghppv1.F:362:23: - - 360 | call dwrite(2,unita,9) - | 2 - 361 | call cwrite(2,atom,2) - 362 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:363:23: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 363 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:380:41: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 380 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:382:23: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 382 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp_stress_formatter.F:79:33: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 79 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_stress_formatter.F:108:58: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_formatter.F:78:33: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 78 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_formatter.F:98:58: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbpp_orb.F... -Compiling integrate_pawppv1.F... -Compiling integrate_paw_ray.F... -Compiling kbppv3d.F... -Compiling kbppv3d_stress.F... -Compiling integrate_kbppv3d.f... -Compiling integrate_d_stress.F... -Compiling integrate_kbppv3d_new.f... -Compiling integrate_d_stress_new.F... -kbppv3d.F:431:23: - - 429 | call iwrite(2,psp_type,1) - | 2 - 430 | call iwrite(2,version,1) - 431 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d.F:434:23: - - 432 | call dwrite(2,unita,9) - | 2 - 433 | call cwrite(2,atom,2) - 434 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3d.F:435:23: - - 432 | call dwrite(2,unita,9) - | 2 -...... - 435 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3d.F:452:41: - - 432 | call dwrite(2,unita,9) - | 2 -...... - 452 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3d.F:453:23: - - 432 | call dwrite(2,unita,9) - | 2 -...... - 453 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -77787,13 +77684,29 @@ 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 kbppv3e.F... -Compiling kbppv3e_stress.F... -Compiling integrate_kbppv3e.f... -Compiling integrate_kbppv3e_new.f... -Compiling integrate_kbppv3e_ray.f... -Compiling integrate_e_stress.F... -Compiling integrate_e_stress_new.F... +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) @@ -77850,29 +77763,46 @@ 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: +kbppv3d.F:431:23: - 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 112 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 + 429 | call iwrite(2,psp_type,1) + | 2 + 430 | call iwrite(2,version,1) + 431 | call iwrite(2,ngrid,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e_stress.F:113:49: +kbppv3d.F:434:23: - 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 + 432 | call dwrite(2,unita,9) + | 2 + 433 | call cwrite(2,atom,2) + 434 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3d.F:435:23: + + 432 | call dwrite(2,unita,9) + | 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: + 435 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3d.F:452:41: - 341 | call iwrite(2,version,1) + 432 | call dwrite(2,unita,9) + | 2 +...... + 452 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3d.F:453:23: + + 432 | call dwrite(2,unita,9) | 2 - 342 | call iwrite(2,ngrid,3) +...... + 453 | call dwrite(2,rcore,1) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3d.F:297:72: 297 | > ierr) @@ -77933,7 +77863,6 @@ 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx | ^ note: 'sc_r_indx' declared here -Compiling integrate_e_stress_ray.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/kbpp' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/kbpp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -77965,37 +77894,11 @@ Compiling silvestrelli_overlap_old.F... Compiling silvestrelli_minimize_old.F... Compiling pspw_wannier2.F... -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)). +Compiling pspw_translate.F... +Compiling expand_cell.F... +Compiling wvfnc_expand_cell.F... +Compiling band_reformat_c_wvfnc.F... +Compiling makenodefunctions.F... pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) @@ -78004,99 +77907,112 @@ 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -wvfnc_ionize.F:84:19: +makenodefunctions.F:113:72: - 83 | call iread(5,version,1) + 113 | call psi_derivative_f(itype,gx,gy,gz,psir) + | 1 +Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) +makenodefunctions.F:133:28: + + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 +...... + 133 | call Pack_c_copy(1,psir,psiout(shift1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +makenodefunctions.F:133:33: + + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 +...... + 133 | call Pack_c_copy(1,psir,psiout(shift1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_expand_cell.F:61:19: + + 60 | call iread(5,version,1) | 2 - 84 | call iread(5,ngrid,3) + 61 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:87:19: +wvfnc_expand_cell.F:64:19: - 83 | call iread(5,version,1) + 60 | call iread(5,version,1) | 2 ...... - 87 | call iread(5,ne,2) + 64 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:102:20: +wvfnc_expand_cell.F:91:20: - 101 | call iwrite(6,version,1) + 90 | call iwrite(6,version,1) | 2 - 102 | call iwrite(6,ngrid,3) + 91 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:105:20: +wvfnc_expand_cell.F:94:20: - 101 | call iwrite(6,version,1) + 90 | call iwrite(6,version,1) | 2 ...... - 105 | call iwrite(6,nne,2) + 94 | call iwrite(6,dne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:128:23: +wvfnc_expand_cell.F:121:23: - 85 | call dread(5,unita,9) + 62 | call dread(5,unita,9) | 2 ...... - 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + 121 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_ionize.F:134:26: +wvfnc_expand_cell.F:132:24: - 103 | call dwrite(6,unita,9) - | 2 + 92 | call dwrite(6,unita,9) + | 2 ...... - 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 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)). -wvfnc_new.F:169:20: +v_wvfnc_new.F:60:20: - 168 | call iwrite(6,version,1) + 59 | call iwrite(6,version,1) | 2 - 169 | call iwrite(6,ngrid,3) + 60 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:172:20: +v_wvfnc_new.F:63:20: - 168 | call iwrite(6,version,1) + 59 | call iwrite(6,version,1) | 2 ...... - 172 | call iwrite(6,ne,2) + 63 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:199:26: +v_wvfnc_new.F:73:22: - 170 | call dwrite(6,unita,9) - | 2 + 61 | call dwrite(6,unita,9) + | 2 ...... - 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 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:297:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 297 | call dwrite(6,fz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:299:30: +v_wvfnc_init_input.F:154:35: - 170 | call dwrite(6,unita,9) - | 2 + 144 | > mt_int,1,nup)) + | 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: + 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:46:59: - 170 | call dwrite(6,unita,9) - | 2 + 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(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) + 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_adjust.F:163:19: 162 | call iread(5,version,1) @@ -78104,6 +78020,21 @@ 163 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_init.F:90:20: + + 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) wvfnc_adjust.F:166:19: 162 | call iread(5,version,1) @@ -78112,6 +78043,14 @@ 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:103:22: + + 91 | call dwrite(6,unita,9) + | 2 +...... + 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_adjust.F:172:20: 171 | call iwrite(6,version,1) @@ -78199,254 +78138,234 @@ 404 | call iread(4,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:67:19: +wvfnc_adjust.F:407:19: - 66 | call iread(5,version,1) + 162 | call iread(5,version,1) | 2 - 67 | call iread(5,ngrid,3) +...... + 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:70:19: +expand_cell.F:51:44: - 66 | call iread(5,version,1) - | 2 + 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) + | 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:60:19: + 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +wvfnc_init_input.F:244:43: - 59 | call iread(5,version,1) - | 2 - 60 | call iread(5,ngrid,3) - | 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_init.F:56:57: + + 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) + | 2 +...... + 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_init.F:115:20: + + 114 | call iwrite(6,version,1) + | 2 + 115 | call iwrite(6,ngrid,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:82:20: +wvfnc_init.F:118:20: - 81 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 - 82 | call iwrite(6,ngrid,3) +...... + 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_convert_restricted.F:63:19: +wvfnc_init.F:141:22: - 59 | call iread(5,version,1) - | 2 + 116 | call dwrite(6,unita,9) + | 2 ...... - 63 | call iread(5,ne,2) + 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +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) -wvfnc_reformat.F:85:20: +band_reformat_c_wvfnc.F:52:19: - 81 | call iwrite(6,version,1) - | 2 + 48 | call iread(5,version,1) + | 2 ...... - 85 | call iwrite(6,ne,2) - | 1 + 52 | 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: +band_reformat_c_wvfnc.F:67:20: - 77 | call iwrite(6,version,1) + 66 | call iwrite(6,version,1) | 2 - 78 | call iwrite(6,ngrid,3) + 67 | 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: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_convert_restricted.F:81:20: +band_reformat_c_wvfnc.F:70:20: - 77 | call iwrite(6,version,1) + 66 | call iwrite(6,version,1) | 2 ...... - 81 | call iwrite(6,nne,2) + 70 | 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:123:24: - - 83 | call dwrite(6,unita2,9) - | 2 -...... - 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:102:23: +band_reformat_c_wvfnc.F:116:23: - 61 | call dread(5,unita,9) + 50 | call dread(5,unita,9) | 2 ...... - 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + 116 | call dread(5,dcpl_mb(cfull_in(1)),2*nfft3d_in) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:105:24: +band_reformat_c_wvfnc.F:120:23: - 79 | call dwrite(6,unita,9) - | 2 + 68 | call dwrite(6,unita,9) + | 2 ...... - 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 120 | 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: +band_reformat_c_wvfnc.F:197:19: - 59 | call iread(5,version,1) + 48 | call iread(5,version,1) | 2 ...... - 118 | call iread(5,ne,2) + 197 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_adjust.F:407:19: +band_reformat_c_wvfnc.F:200:19: - 162 | call iread(5,version,1) + 48 | call iread(5,version,1) | 2 ...... - 407 | call iread(4,ne0,2) + 200 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:46:59: - - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 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_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) -v_wvfnc_init.F:90:20: +band_reformat_c_wvfnc.F:215:20: - 89 | call iwrite(6,version,1) + 66 | call iwrite(6,version,1) | 2 - 90 | call iwrite(6,ngrid,3) +...... + 215 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init_input.F:249:45: - - 234 | > mt_int,1,nup)) - | 2 -...... - 249 | > mt_int,(4*ndown+1),down_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -wvfnc_init_input.F:254:35: - - 234 | > mt_int,1,nup)) - | 2 -...... - 254 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -v_wvfnc_init.F:93:20: +band_reformat_c_wvfnc.F:218:20: - 89 | call iwrite(6,version,1) + 66 | call iwrite(6,version,1) | 2 ...... - 93 | call iwrite(6,ne,2) + 218 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:103:22: - - 91 | call dwrite(6,unita,9) - | 2 -...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:63:19: +band_reformat_c_wvfnc.F:346:19: - 62 | call iread(5,version,1) + 48 | call iread(5,version,1) | 2 - 63 | call iread(5,ngrid,3) +...... + 346 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:56:57: - - 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_expander.F:66:19: +band_reformat_c_wvfnc.F:349:19: - 62 | call iread(5,version,1) + 48 | call iread(5,version,1) | 2 ...... - 66 | call iread(5,ne,2) + 349 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:115:20: +band_reformat_c_wvfnc.F:364:20: - 114 | call iwrite(6,version,1) + 66 | call iwrite(6,version,1) | 2 - 115 | call iwrite(6,ngrid,3) +...... + 364 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:118:20: +band_reformat_c_wvfnc.F:367:20: - 114 | call iwrite(6,version,1) + 66 | call iwrite(6,version,1) | 2 ...... - 118 | call iwrite(6,ne,2) + 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:141:22: - - 116 | call dwrite(6,unita,9) - | 2 -...... - 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:76:20: +wvfnc_new.F:169:20: - 75 | call iwrite(6,version,1) + 168 | call iwrite(6,version,1) | 2 - 76 | call iwrite(6,dngrid,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_expander.F:79:20: +wvfnc_new.F:172:20: - 75 | call iwrite(6,version,1) + 168 | call iwrite(6,version,1) | 2 ...... - 79 | 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_expander.F:109:23: +wvfnc_new.F:199:26: - 64 | call dread(5,unita,9) - | 2 + 170 | call dwrite(6,unita,9) + | 2 ...... - 109 | 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_expander.F:116:24: +wvfnc_new.F:297:30: - 77 | call dwrite(6,unita,9) - | 2 + 170 | call dwrite(6,unita,9) + | 2 ...... - 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). + 297 | call dwrite(6,fz,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_new.F:299:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 299 | call dwrite(6,fy,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_new.F:301:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 301 | call dwrite(6,fx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -78473,216 +78392,226 @@ 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 -Compiling pspw_translate.F... -Compiling expand_cell.F... -silvestrelli_overlap.F:187:72: - - 187 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:168:22: - - 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^ -note: 'rgrid' declared here -Compiling wvfnc_expand_cell.F... -Compiling band_reformat_c_wvfnc.F... -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)). -wvfnc_expand_cell.F:61:19: +wvfnc_reformat.F:67:19: - 60 | call iread(5,version,1) + 66 | call iread(5,version,1) | 2 - 61 | 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) -wvfnc_expand_cell.F:64:19: +wvfnc_reformat.F:70:19: - 60 | call iread(5,version,1) + 66 | call iread(5,version,1) | 2 ...... - 64 | call iread(5,ne,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_expand_cell.F:91:20: +wvfnc_reformat.F:82:20: - 90 | call iwrite(6,version,1) + 81 | call iwrite(6,version,1) | 2 - 91 | call iwrite(6,dngrid,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_expand_cell.F:94:20: +wvfnc_reformat.F:85:20: - 90 | call iwrite(6,version,1) + 81 | call iwrite(6,version,1) | 2 ...... - 94 | call iwrite(6,dne,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_expand_cell.F:121:23: +wvfnc_reformat.F:122:24: - 62 | call dread(5,unita,9) - | 2 + 68 | call dread(5,unita,9) + | 2 ...... - 121 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 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_expand_cell.F:132:24: +wvfnc_reformat.F:123:24: - 92 | call dwrite(6,unita,9) + 83 | call dwrite(6,unita2,9) | 2 ...... - 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + 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)). -band_reformat_c_wvfnc.F:49:19: +wvfnc_convert_restricted.F:60:19: - 48 | call iread(5,version,1) + 59 | call iread(5,version,1) | 2 - 49 | call iread(5,ngrid,3) + 60 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_reformat_c_wvfnc.F:52:19: +wvfnc_convert_restricted.F:63:19: - 48 | call iread(5,version,1) + 59 | call iread(5,version,1) | 2 ...... - 52 | call iread(5,ne,2) + 63 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_reformat_c_wvfnc.F:67:20: +wvfnc_convert_restricted.F:78:20: - 66 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 - 67 | 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) -band_reformat_c_wvfnc.F:70:20: +wvfnc_convert_restricted.F:81:20: - 66 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 ...... - 70 | 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) -band_reformat_c_wvfnc.F:116:23: +wvfnc_convert_restricted.F:102:23: - 50 | call dread(5,unita,9) + 61 | call dread(5,unita,9) | 2 ...... - 116 | call dread(5,dcpl_mb(cfull_in(1)),2*nfft3d_in) + 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)). -band_reformat_c_wvfnc.F:120:23: +wvfnc_convert_restricted.F:105:24: - 68 | call dwrite(6,unita,9) - | 2 + 79 | call dwrite(6,unita,9) + | 2 ...... - 120 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 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)). -band_reformat_c_wvfnc.F:197:19: +wvfnc_convert_restricted.F:115:19: - 48 | call iread(5,version,1) + 59 | call iread(5,version,1) | 2 ...... - 197 | call iread(5,ngrid,3) + 115 | 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:200:19: +wvfnc_convert_restricted.F:118:19: - 48 | call iread(5,version,1) + 59 | call iread(5,version,1) | 2 ...... - 200 | call iread(5,ne,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) -band_reformat_c_wvfnc.F:215:20: +wvfnc_expander.F:63:19: - 66 | call iwrite(6,version,1) - | 2 + 62 | call iread(5,version,1) + | 2 + 63 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:66:19: + + 62 | call iread(5,version,1) + | 2 ...... - 215 | call iwrite(6,ngrid,3) + 66 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:76:20: + + 75 | call iwrite(6,version,1) + | 2 + 76 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_reformat_c_wvfnc.F:218:20: +wvfnc_expander.F:79:20: - 66 | call iwrite(6,version,1) + 75 | call iwrite(6,version,1) | 2 ...... - 218 | call iwrite(6,ne,2) + 79 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_reformat_c_wvfnc.F:346:19: +wvfnc_expander.F:109:23: - 48 | call iread(5,version,1) - | 2 + 64 | call dread(5,unita,9) + | 2 ...... - 346 | call iread(5,ngrid,3) + 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_expander.F:116:24: + + 77 | call dwrite(6,unita,9) + | 2 +...... + 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_ionize.F:84:19: + + 83 | call iread(5,version,1) + | 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) -band_reformat_c_wvfnc.F:349:19: +wvfnc_ionize.F:87:19: - 48 | call iread(5,version,1) + 83 | call iread(5,version,1) | 2 ...... - 349 | call iread(5,ne,2) + 87 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_reformat_c_wvfnc.F:364:20: +wvfnc_ionize.F:102:20: - 66 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 -...... - 364 | 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) -band_reformat_c_wvfnc.F:367:20: +wvfnc_ionize.F:105:20: - 66 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 ...... - 367 | 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) -makenodefunctions.F:113:72: - - 113 | call psi_derivative_f(itype,gx,gy,gz,psir) - | 1 -Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) -makenodefunctions.F:133:28: +wvfnc_ionize.F:128:23: - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 + 85 | call dread(5,unita,9) + | 2 ...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -makenodefunctions.F:133:33: + 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: - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 + 103 | call dwrite(6,unita,9) + | 2 ...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 + 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +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 +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 make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/makepsi' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/makepsi' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -78699,24 +78628,32 @@ Compiling cpsdv5.F... Compiling cpmdv5.F... Compiling mmsdv1.F... -Compiling mm_loop.F... Compiling inner_loop_md.F... +Compiling mm_loop.F... Compiling psi_lmbda.f... Compiling psi_lmbda_sic.f... Compiling psi_lmbda_paw.f... Compiling psi_lmbda2.f... Compiling psi_lmbda3.f... Compiling psi_lmbda_omp.F... +cpsdv5.F:790:2: + + 790 | #warning backspace + | 1~~~~~~ +Warning: #warning backspace [-Wcpp] Compiling fei_output.F... Compiling dipole_motion.F... Compiling pspw_et.F... Compiling runsocket.F... Compiling inner_loop.F... -cpsdv5.F:790:2: +cpsd_input.F:136:54: - 790 | #warning backspace - | 1~~~~~~ -Warning: #warning backspace [-Wcpp] + 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, @@ -78733,12 +78670,12 @@ 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: +cpmd_input.F:172:54: - 116 | > geometry_optimize) + 155 | > geometry_optimize) | 2 ...... - 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) + 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)). runsocket.F:100:42: @@ -78749,22 +78686,6 @@ 100 | call nwpw_talker_read(sock,unita,9*8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -inner_loop.F:477:27: - - 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) - | 2 -...... - 477 | > dcpl_mb(tmp1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop.F:538:30: - - 473 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) - | 2 -...... - 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)). runsocket.F:148:43: 94 | call nwpw_talker_write(sock,statebuffer,12) @@ -78773,14 +78694,6 @@ 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(*)). -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)). inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -78797,6 +78710,22 @@ 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)). +inner_loop.F:477:27: + + 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) + | 2 +...... + 477 | > dcpl_mb(tmp1(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +inner_loop.F:538:30: + + 473 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) + | 2 +...... + 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)). cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) @@ -78858,16 +78787,20 @@ Compiling cgmontecarlov1.F... Compiling cgoptimize1.F... Compiling cgmdv5.F... +Compiling mmmdv1.F... Compiling cgsd_noit_energy.F... Compiling cgsd_energy.F... -Compiling mmmdv1.F... Compiling cgsd_excited.F... -Compiling cgminimize.F... Compiling cgsd_oep_eigenvalues.F... +Compiling cgminimize.F... Compiling cgminimize2.F... Compiling cgminimizeABC.F... Compiling bfgsminimize.F... Compiling bfgsminimize2.F... +Compiling bfgsminimize3.F... +Compiling bfgsminimizeABC.F... +Compiling bybminimize0.F... +Compiling bybminimize.F... pspw_energy.F:65:51: 49 | > runme)) @@ -78884,6 +78817,12 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling bybminimize2.F... +Compiling sdminimize.F... +Compiling nominimize.F... +Compiling md_energy.F... +Compiling kp_structure.F... +Compiling pspw_director.F... cgsd_input.F:445:54: 437 | > frac_coord) @@ -78892,42 +78831,74 @@ 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 bfgsminimize3.F... -Compiling bfgsminimizeABC.F... -Compiling bybminimize0.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-1) +pspw_director.F:215:34: + + 215 | common /pspw_director_lines/ lines,nlines + | 1 +Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +pspw_director.F:179:34: + + 179 | common /pspw_director_lines/ lines,nlines + | 1 +Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +pspw_director.F:154:34: + + 154 | common /pspw_director_lines/ lines,nlines + | 1 +Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +pspw_director.F:135:34: + + 135 | common /pspw_director_lines/ lines,nlines + | 1 +Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +cgsd_energy.F:281:36: + + 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) + | 2 + 280 | call ecce_print1('iterative total energy difference', + 281 | > mt_dbl, deltae, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cgsd_energy.F:1209:19: + + 101 | call ycopy(40,0.0d0,0,E,1) + | 2 +...... + 1209 | call ycopy(9,tstress,1,xcstress,1) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsdv5.F:727:25: +cgsd_energy.F:1547:19: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 + 101 | call ycopy(40,0.0d0,0,E,1) + | 2 ...... - 727 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling bybminimize.F... + 1547 | call ycopy(9,tstress,1,xcstress,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -78968,55 +78939,38 @@ 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:719:25: +cgsdv5.F:709:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,dipole) + 709 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:729:25: +cgsdv5.F:712:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 729 | > 9,stress) + 712 | > 3,cdipole) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mmmdv1.F:732:25: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgsdv5.F:724:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 732 | > 6,lstress) + 724 | > 9,stress) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsd_energy.F:281:36: - - 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) - | 2 - 280 | call ecce_print1('iterative total energy difference', - 281 | > mt_dbl, deltae, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cgsd_energy.F:1209:19: - - 101 | call ycopy(40,0.0d0,0,E,1) - | 2 -...... - 1209 | call ycopy(9,tstress,1,xcstress,1) - | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling bybminimize2.F... -cgsd_energy.F:1547:19: +cgsdv5.F:727:25: - 101 | call ycopy(40,0.0d0,0,E,1) - | 2 + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 ...... - 1547 | call ycopy(9,tstress,1,xcstress,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) + 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) @@ -79049,7 +79003,6 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling sdminimize.F... cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -79082,10 +79035,6 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling nominimize.F... -Compiling md_energy.F... -Compiling kp_structure.F... -Compiling pspw_director.F... bybminimize.F:270:72: 270 | deltae = Enew-Eold @@ -79096,26 +79045,6 @@ 45 | real*8 Enew,Eold,alpha | ^ note: 'enew' was declared here -pspw_director.F:215:34: - - 215 | common /pspw_director_lines/ lines,nlines - | 1 -Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -pspw_director.F:179:34: - - 179 | common /pspw_director_lines/ lines,nlines - | 1 -Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -pspw_director.F:154:34: - - 154 | common /pspw_director_lines/ lines,nlines - | 1 -Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -pspw_director.F:135:34: - - 135 | common /pspw_director_lines/ lines,nlines - | 1 -Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] kp_structure.F:28:33: 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV @@ -79132,16 +79061,6 @@ 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here -cgsdv5.F:648:13: - - 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ - | ^ -Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] -cgsdv5.F:61:20: - - 61 | real*8 EV,EVQ,pi,rs - | ^ -note: 'evq' was declared here cgoptimize1.F:429:13: 429 | if (opt_algorithm.eq.0) then @@ -79152,6 +79071,16 @@ 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 cgmontecarlov1.F:832:72: 832 | > dbl_mb(ion_rion_ptr())) @@ -79175,9 +79104,9 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' Compiling analysis_input.F... Compiling analysis.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' Compiling orb_pop.F... Compiling orb_pop_kawai.F... Compiling orb_pop_aorb.F... @@ -79327,16 +79256,6 @@ 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)) @@ -79361,6 +79280,16 @@ 324 | call ycopy(9,unita,1,unita3,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +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:497:19: 156 | call ycopy(9,0.0d0,0,ke_stress, 1) @@ -79530,6 +79459,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-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' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.a pspw_LJ.o echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.a @@ -79538,7 +79468,6 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Making all in pspw_Q make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' Compiling pspw_Q.F... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' @@ -79785,21 +79714,13 @@ Compiling lcao_make_psi.F... Compiling lcao_write_psi.F... Compiling lcaov1.F... -lcao_generate_vhxcmatrix.F:172:31: - - 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 -...... - 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -lcao_generate_vhxcmatrix.F:172:44: +wvfnc_new_lcao_density.F:371:29: - 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 + 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) + | 2 ...... - 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) - | 1 + 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: @@ -79833,14 +79754,32 @@ 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: +lcao_generate_vhxcmatrix.F:172:31: - 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) - | 2 + 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 ...... - 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) - | 1 + 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +lcao_generate_vhxcmatrix.F:172:44: + + 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 +...... + 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +lcao_generate_vlmatrix.F:40:72: + + 40 | vpsi = vlr_l(1) + | ^ +Warning: 'vlr_l' may be used uninitialized [-Wmaybe-uninitialized] +lcao_generate_vlmatrix.F:20:28: + + 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi + | ^ +note: 'vlr_l' declared here lcao_write_psi.F:73:23: 72 | call iwrite(6,version,1) @@ -79872,16 +79811,6 @@ 188 | call iwrite(6,ne_excited,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -lcao_generate_vlmatrix.F:40:72: - - 40 | vpsi = vlr_l(1) - | ^ -Warning: 'vlr_l' may be used uninitialized [-Wmaybe-uninitialized] -lcao_generate_vlmatrix.F:20:28: - - 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi - | ^ -note: 'vlr_l' declared here 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 @@ -79924,8 +79853,8 @@ Compiling integrate.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_utils' f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -Compiling io_utils.F... Compiling paw_utils.F... +Compiling io_utils.F... Compiling chkerr.F... Compiling double_factorial.f... Compiling bessel_transform.F... @@ -80248,8 +80177,8 @@ 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' @@ -80887,8 +80816,8 @@ 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... @@ -81077,8 +81006,8 @@ Compiling paw_cgminimize.F... Compiling paw_bfgsminimize.F... Compiling paw_nominimize.F... -Compiling paw_cgsd_noit_energy.F... Compiling paw_sdminimize.F... +Compiling paw_cgsd_noit_energy.F... paw_minimizer.F:500:25: 497 | value = btdb_put(rtdb,'paw:energy',mt_dbl,1,EV) @@ -81221,8 +81150,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band' Compiling band_input.F... Making all in minimizer -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' band_input.F:282:54: 279 | > mulliken) @@ -81260,13 +81189,13 @@ Compiling c_cgsd_energy_gradient.F... Compiling c_cgsd_energy_stress.F... Compiling c_cgsd_excited.F... -Compiling c_cgminimize.F... Compiling c_cgminimize2.F... Compiling c_cgminimizeABC.F... +Compiling c_cgminimize.F... Compiling c_bfgsminimize.F... Compiling c_bfgsminimizeABC.F... -Compiling c_bybminimize.F... Compiling c_bybminimize0.F... +Compiling c_bybminimize.F... Compiling c_bybminimize2.F... Compiling c_sdminimize.F... Compiling c_nominimize.F... @@ -81646,8 +81575,8 @@ Compiling setup_kbpp_band.f... Compiling integrate_kbpp_band_local.F... Compiling integrate_kbpp_band_nonlocal.F... -Compiling kbpp_band_ray.F... Compiling integrate_kbpp_band_orb.F... +Compiling kbpp_band_ray.F... Compiling integrate_kbpp_band_ray.F... Compiling integrate_kbpp_band_local_new.F... Compiling integrate_kbpp_band_nonlocal_new.F... @@ -81657,6 +81586,25 @@ Compiling integrate_kbpp_band_stress_nonlocal.F... Compiling integrate_kbpp_band_stress_ray.F... Compiling integrate_kbpp_band_stress_local_new.F... +Compiling integrate_kbpp_band_stress_nonlocal_new.F... +Compiling HGH_band_local.F... +Compiling HGH_band_nonlocal.F... +Compiling Tesseral_band.F... +Compiling Spherical_band.F... +Compiling hghpp_band.F... +Compiling rkbpp_band.F... +Compiling kbpp_e_band.F... +Compiling integrate_kbpp_e_band_nonlocal.F... +Compiling integrate_kbpp_e_band_nonlocal_new.F... +Compiling integrate_kbpp_e_band_local.F... +Compiling integrate_kbpp_e_band_local_new.F... +Compiling integrate_kbpp_e_band_ray.F... +Compiling kbpp_e_band_stress.F... +Compiling integrate_kbpp_e_band_stress_local.F... +Compiling integrate_kbpp_e_band_stress_local_new.F... +Compiling integrate_kbpp_e_band_stress_ray.F... +Compiling integrate_kbpp_e_band_stress_nonlocal.F... +Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... kbpp_band_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -81688,7 +81636,6 @@ 246 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_band_stress_nonlocal_new.F... kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -81751,61 +81698,6 @@ 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 HGH_band_local.F... -Compiling HGH_band_nonlocal.F... -Compiling Tesseral_band.F... -Compiling Spherical_band.F... -Compiling hghpp_band.F... -Compiling rkbpp_band.F... -hghpp_band.F:123:27: - - 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 -...... - 123 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hghpp_band.F:374:23: - - 372 | call iwrite(2,psp_type,1) - | 2 - 373 | call iwrite(2,version,1) - 374 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghpp_band.F:377:23: - - 375 | call dwrite(2,unita,9) - | 2 - 376 | call cwrite(2,atom,2) - 377 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:378:23: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 378 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:395:23: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 395 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:472:25: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling kbpp_e_band.F... kbpp_e_band.F:125:48: 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -81854,6 +81746,77 @@ 405 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band_stress.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) +kbpp_e_band_stress.F:118:49: + + 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 118 | 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_stress.F:336:23: + + 335 | call iwrite(2,version,1) + | 2 + 336 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghpp_band.F:123:27: + + 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 +...... + 123 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hghpp_band.F:374:23: + + 372 | call iwrite(2,psp_type,1) + | 2 + 373 | call iwrite(2,version,1) + 374 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghpp_band.F:377:23: + + 375 | call dwrite(2,unita,9) + | 2 + 376 | call cwrite(2,atom,2) + 377 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:378:23: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 378 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:395:23: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 395 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:472:25: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 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)). rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -81917,16 +81880,6 @@ 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling integrate_kbpp_e_band_nonlocal.F... -Compiling integrate_kbpp_e_band_nonlocal_new.F... -Compiling integrate_kbpp_e_band_local.F... -Compiling integrate_kbpp_e_band_local_new.F... -Compiling integrate_kbpp_e_band_ray.F... -Compiling kbpp_e_band_stress.F... -Compiling integrate_kbpp_e_band_stress_local.F... -Compiling integrate_kbpp_e_band_stress_local_new.F... -Compiling integrate_kbpp_e_band_stress_ray.F... -Compiling integrate_kbpp_e_band_stress_nonlocal.F... rkbpp_band.F:854:72: 854 | return @@ -81937,30 +81890,6 @@ 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) - | 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) -kbpp_e_band_stress.F:118:49: - - 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 118 | 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_stress.F:336:23: - - 335 | call iwrite(2,version,1) - | 2 - 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_nonlocal_new.F... rkbpp_band.F:761:72: 761 | f(k)=a*vv*rho(k) @@ -82357,14 +82286,6 @@ 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_semicore.F:459:32: - - 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) - | 2 -...... - 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:542:22: 335 | > orb2, npack1) @@ -82397,6 +82318,14 @@ 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) @@ -82549,11 +82478,6 @@ 1566 | > orb2, npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsp_stress.F:249:56: - - 249 | integer nproj,l_prj,psi1_shift,occ1_tag,occ1_shift,occ_shift - | ^ -Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp_relativistic.F:570:72: 570 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -82584,6 +82508,11 @@ 383 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[2]' was declared here +cpsp_stress.F:249:56: + + 249 | integer nproj,l_prj,psi1_shift,occ1_tag,occ1_shift,occ_shift + | ^ +Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp_relativistic.F:837:72: 837 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -82975,18 +82904,40 @@ Compiling v_cpsi_new.F... Compiling v_cpsi_read.F... Compiling v_cpsi_write.F... +Compiling c_rho_symmetrizer.F... +Compiling cpsi_printeigall.F... +crho_write.F:90:26: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_write.F:92:23: + + 91 | call iwrite(6,version,1) + | 2 + 92 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_write.F:101:23: + + 91 | call iwrite(6,version,1) + | 2 +...... + 101 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -Compiling c_rho_symmetrizer.F... cpsi_lmbda2.F:85:72: 85 | > failed) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -Compiling cpsi_printeigall.F... crho_read.F:87:25: 86 | call iread(5,version,1) @@ -83002,13 +82953,6 @@ 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) -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) @@ -83048,37 +82992,6 @@ 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: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) -BGrsm.F:113:34: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -BGrsm.F:138:23: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 138 | call ycopy(nsize,A,1,C,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_write.F:108:26: 107 | call iwrite(6,version,1) @@ -83158,6 +83071,22 @@ 598 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +BGrsm.F:113:34: + + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +BGrsm.F:138:23: + + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 138 | call ycopy(nsize,A,1,C,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -83838,8 +83767,8 @@ Making all in minimizer make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' Compiling ofpw_energy.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' Compiling task_ofpw.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw' Compiling ofpw_minimizer.F... @@ -83976,6 +83905,37 @@ 89 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:73:22: + + 72 | call iread(5,version,1) + | 2 + 73 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:76:22: + + 72 | call iread(5,version,1) + | 2 +...... + 76 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:84:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 83 | msglen = 3 + 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:90:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:60:19: 59 | call iread(5,version,1) @@ -84022,37 +83982,6 @@ 106 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -chi_read.F:73:22: - - 72 | call iread(5,version,1) - | 2 - 73 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:76:22: - - 72 | call iread(5,version,1) - | 2 -...... - 76 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:84:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 83 | msglen = 3 - 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:90:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/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 @@ -84172,9 +84101,9 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/fftpack' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/fftpack' Compiling dcfftb.F... +Compiling scfftb.F... Compiling dcfftf.F... Compiling scfftf.F... -Compiling scfftb.F... Compiling dcffti.F... Compiling scffti.F... Compiling dcftb1.F... @@ -84185,12 +84114,27 @@ Compiling scfti1.F... Compiling dpssb.F... Compiling spssb.F... -Compiling spssb2.F... Compiling dpssb2.F... -Compiling dpssb3.F... +Compiling spssb2.F... Compiling spssb3.F... +Compiling dpssb3.F... Compiling dpssb4.F... Compiling spssb4.F... +Compiling dpssb5.F... +Compiling spssb5.F... +Compiling dpssf.F... +Compiling spssf.F... +Compiling dpssf2.F... +Compiling spssf2.F... +Compiling dpssf3.F... +Compiling spssf3.F... +Compiling dpssf4.F... +Compiling spssf4.F... +Compiling dpssf5.F... +Compiling spssf5.F... +Compiling drfftb.F... +Compiling srfftb.F... +Compiling drfftf.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -84207,6 +84151,43 @@ 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 srfftf.F... +Compiling drffti.F... +dpssb3.F:46:41: + + 33 | do 103 i=2,ido,2 + | 2 +...... + 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssb3.F:47:43: + + 33 | do 103 i=2,ido,2 + | 2 +...... + 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssb3.F:48:41: + + 33 | do 103 i=2,ido,2 + | 2 +...... + 48 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssb3.F:49:43: + + 33 | do 103 i=2,ido,2 + | 2 +...... + 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling srffti.F... +Compiling drftb1.F... +Compiling srftb1.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -84255,61 +84236,24 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:46:41: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:47:43: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:48:41: +Compiling drftf1.F... +Compiling srftf1.F... +dpssf2.F:25:41: - 33 | do 103 i=2,ido,2 + 20 | do 103 i=2,ido,2 | 2 ...... - 48 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 + 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:49:43: +dpssf2.F:26:43: - 33 | do 103 i=2,ido,2 + 20 | do 103 i=2,ido,2 | 2 ...... - 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 + 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dcfti1.F:19:72: - - 19 | if (j.gt.4) ntry = ntry + 2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -dcfti1.F:18:22: - - 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 dpssb5.F... -Compiling spssb5.F... -Compiling dpssf.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -84374,117 +84318,86 @@ 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 spssf.F... -Compiling dpssf2.F... -Compiling spssf2.F... -Compiling dpssf3.F... -Compiling spssf3.F... -Compiling dpssf4.F... -Compiling spssf4.F... -dpssf4.F:51:43: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 51 | ch(i-1,k,2) = wa1(i-1)*cr2+wa1(i)*ci2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:52:41: +dpssf3.F:44:41: - 34 | do 103 i=2,ido,2 + 31 | do 103 i=2,ido,2 | 2 ...... - 52 | ch(i,k,2) = wa1(i-1)*ci2-wa1(i)*cr2 + 44 | 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) -dpssf4.F:53:43: +dpssf3.F:45:43: - 34 | do 103 i=2,ido,2 + 31 | do 103 i=2,ido,2 | 2 ...... - 53 | ch(i-1,k,3) = wa2(i-1)*cr3+wa2(i)*ci3 + 45 | 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) -dpssf4.F:54:41: +dpssf3.F:46:41: - 34 | do 103 i=2,ido,2 + 31 | do 103 i=2,ido,2 | 2 ...... - 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 + 46 | 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) -dpssf4.F:55:43: +dpssf3.F:47:43: - 34 | do 103 i=2,ido,2 + 31 | do 103 i=2,ido,2 | 2 ...... - 55 | ch(i-1,k,4) = wa3(i-1)*cr4+wa3(i)*ci4 + 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:56:41: +dpssf4.F:51:43: 34 | do 103 i=2,ido,2 | 2 ...... - 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 - | 1 + 51 | ch(i-1,k,2) = wa1(i-1)*cr2+wa1(i)*ci2 + | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf3.F:44:41: +dpssf4.F:52:41: - 31 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 44 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 + 52 | ch(i,k,2) = wa1(i-1)*ci2-wa1(i)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf3.F:45:43: +dpssf4.F:53:43: - 31 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 45 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 + 53 | ch(i-1,k,3) = wa2(i-1)*cr3+wa2(i)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf3.F:46:41: +dpssf4.F:54:41: - 31 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 46 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 + 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf3.F:47:43: +dpssf4.F:55:43: - 31 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 + 55 | ch(i-1,k,4) = wa3(i-1)*cr4+wa3(i)*ci4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssf5.F... -Compiling spssf5.F... -dpssf2.F:25:41: +dpssf4.F:56:41: - 20 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 + 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) -dpssf2.F:26:43: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling drfftb.F... -Compiling srfftb.F... -Compiling drfftf.F... -Compiling srfftf.F... -Compiling drffti.F... -Compiling srffti.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 @@ -84549,15 +84462,13 @@ 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 drftb1.F... -Compiling srftb1.F... -Compiling drftf1.F... -Compiling srftf1.F... Compiling drfti1.F... 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 @@ -84574,6 +84485,30 @@ 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) +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 sradb4.F... +Compiling dradb5.F... +scfti1.F:14:72: + + 14 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +scfti1.F:12:10: + + 12 | 102 ntry = ntryh(j) + | ^ +note: 'ntry' was declared here +Compiling sradb5.F... +Compiling dradbg.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -84606,145 +84541,150 @@ 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradb3.F... -Compiling dradb4.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 sradb4.F... -Compiling dradb5.F... -Compiling sradb5.F... -dradb4.F:54:44: +Compiling sradbg.F... +dradb5.F:71:44: - 37 | do i = 1, ((ido - 1)/2) + 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 54 | ch(i*2,k,2) = wa1(i*2-1)*cr2 - wa1(i*2)*ci2 + 71 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:55:46: +dradb5.F:72:46: - 37 | do i = 1, ((ido - 1)/2) + 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 55 | ch(1+i*2,k,2) = wa1(i*2-1)*ci2 + wa1(i*2)*cr2 + 72 | ch(1+i*2,k,2) = wa1(i*2-1)*di2 + wa1(i*2)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:56:44: +dradb5.F:73:44: - 37 | do i = 1, ((ido - 1)/2) + 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 56 | ch(i*2,k,3) = wa2(i*2-1)*cr3 - wa2(i*2)*ci3 + 73 | ch(i*2,k,3) = wa2(i*2-1)*dr3 - wa2(i*2)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:57:46: +dradb5.F:74:46: - 37 | do i = 1, ((ido - 1)/2) + 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 57 | ch(1+i*2,k,3) = wa2(i*2-1)*ci3 + wa2(i*2)*cr3 + 74 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:58:44: +dradb5.F:75:44: - 37 | do i = 1, ((ido - 1)/2) + 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 58 | ch(i*2,k,4) = wa3(i*2-1)*cr4 - wa3(i*2)*ci4 + 75 | ch(i*2,k,4) = wa3(i*2-1)*dr4 - wa3(i*2)*di4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:59:46: +dradb5.F:76:46: - 37 | do i = 1, ((ido - 1)/2) + 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 + 76 | ch(1+i*2,k,4) = wa3(i*2-1)*di4 + wa3(i*2)*dr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb5.F:71:44: +dradb5.F:77:44: 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 71 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 + 77 | ch(i*2,k,5) = wa4(i*2-1)*dr5 - wa4(i*2)*di5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb5.F:72:46: +dradb5.F:78:46: 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 72 | ch(1+i*2,k,2) = wa1(i*2-1)*di2 + wa1(i*2)*dr2 + 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) -dradb5.F:73:44: +Compiling dradf2.F... +Compiling sradf2.F... +dradb4.F:54:44: - 44 | do i = 1, ((ido - 1)/2) + 37 | do i = 1, ((ido - 1)/2) | 2 ...... - 73 | ch(i*2,k,3) = wa2(i*2-1)*dr3 - wa2(i*2)*di3 + 54 | ch(i*2,k,2) = wa1(i*2-1)*cr2 - wa1(i*2)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb5.F:74:46: +dradb4.F:55:46: - 44 | do i = 1, ((ido - 1)/2) + 37 | do i = 1, ((ido - 1)/2) | 2 ...... - 74 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 + 55 | ch(1+i*2,k,2) = wa1(i*2-1)*ci2 + wa1(i*2)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb5.F:75:44: +dradb4.F:56:44: - 44 | do i = 1, ((ido - 1)/2) + 37 | do i = 1, ((ido - 1)/2) | 2 ...... - 75 | ch(i*2,k,4) = wa3(i*2-1)*dr4 - wa3(i*2)*di4 + 56 | ch(i*2,k,3) = wa2(i*2-1)*cr3 - wa2(i*2)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb5.F:76:46: +dradb4.F:57:46: - 44 | do i = 1, ((ido - 1)/2) + 37 | do i = 1, ((ido - 1)/2) | 2 ...... - 76 | ch(1+i*2,k,4) = wa3(i*2-1)*di4 + wa3(i*2)*dr4 + 57 | ch(1+i*2,k,3) = wa2(i*2-1)*ci3 + wa2(i*2)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb5.F:77:44: +Compiling dradf3.F... +dradb4.F:58:44: - 44 | do i = 1, ((ido - 1)/2) + 37 | do i = 1, ((ido - 1)/2) | 2 ...... - 77 | ch(i*2,k,5) = wa4(i*2-1)*dr5 - wa4(i*2)*di5 + 58 | ch(i*2,k,4) = wa3(i*2-1)*cr4 - wa3(i*2)*ci4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb5.F:78:46: +dradb4.F:59:46: - 44 | do i = 1, ((ido - 1)/2) + 37 | do i = 1, ((ido - 1)/2) | 2 ...... - 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 + 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradbg.F... -Compiling sradbg.F... -Compiling dradf2.F... -Compiling sradf2.F... -Compiling dradf3.F... Compiling sradf3.F... +dradf2.F:29:44: + + 28 | do i = 1, ((ido - 1)/2) + | 2 + 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) +dradf2.F:30:46: + + 28 | do i = 1, ((ido - 1)/2) + | 2 + 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + 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) +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 dradf4.F... Compiling sradf4.F... -Compiling dradf5.F... -Compiling sradf5.F... -Compiling dradfg.F... -Compiling sradfg.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -84776,21 +84716,10 @@ 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) -dradf2.F:29:44: - - 28 | do i = 1, ((ido - 1)/2) - | 2 - 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) -dradf2.F:30:46: - - 28 | do i = 1, ((ido - 1)/2) - | 2 - 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - 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 dradf5.F... +Compiling sradf5.F... +Compiling dradfg.F... +Compiling sradfg.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -84915,8 +84844,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/pfft' Compiling blktrn.F... Compiling drain.F... -Compiling mapfil.F... Compiling fillup.F... +Compiling mapfil.F... Compiling mapchk.F... Compiling prlst2.F... Compiling xstop.F... @@ -84989,8 +84918,8 @@ Compiling ana_define.F... Compiling ana_diel.F... Compiling ana_esppt.F... -Compiling ana_groups.F... Compiling ana_finish.F... +Compiling ana_groups.F... Compiling ana_hbond.F... Compiling ana_index.F... Compiling ana_init.F... @@ -85006,6 +84935,36 @@ Compiling ana_rdtop.F... Compiling ana_report.F... Compiling ana_rmsdev.F... +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... +Compiling ana_wthdr.F... +Compiling ana_wrtpdb.F... +Compiling ana_wrtxyz.F... +Compiling ana_xaver.F... +Compiling ana_covar.F... +Compiling analyz.F... +ana_report.F:135:58: + + 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) + | ^ +Warning: 'timf' may be used uninitialized [-Wmaybe-uninitialized] +ana_report.F:71:40: + + 71 | real*8 ctime,ptime,dtime,timi,timf + | ^ +note: 'timf' was declared here +ana_tag.F:124:29: + + 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) + | 2 + 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(*)). ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -85021,26 +84980,6 @@ 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_rtdbin.F... -Compiling ana_select.F... -ana_pltgrd.F:159:29: - - 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) - | 2 - 158 | call ga_brdcst(mag_d02,xmin,3*ma_sizeof(mt_dbl,1,mt_byte),0) - 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -ana_report.F:135:58: - - 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) - | ^ -Warning: 'timf' may be used uninitialized [-Wmaybe-uninitialized] -ana_report.F:71:40: - - 71 | real*8 ctime,ptime,dtime,timi,timf - | ^ -note: 'timf' was declared here ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) @@ -85056,20 +84995,14 @@ 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_sizref.F... -Compiling ana_tag.F... -Compiling ana_task.F... -Compiling ana_torsion.F... -ana_tag.F:124:29: +ana_pltgrd.F:159:29: - 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) + 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 2 - 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) + 158 | call ga_brdcst(mag_d02,xmin,3*ma_sizeof(mt_dbl,1,mt_byte),0) + 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -Compiling ana_wtfram.F... -Compiling ana_wthdr.F... -Compiling ana_wrtpdb.F... +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). ana_task.F:1004:72: 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) @@ -85085,10 +85018,6 @@ 1303 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling ana_wrtxyz.F... -Compiling ana_xaver.F... -Compiling ana_covar.F... -Compiling analyz.F... ana_groups.F:424:24: 424 | real*8 xa(3),xb(3),xc(3) @@ -85337,21 +85266,13 @@ Compiling cf_pairs.F... Compiling cf_pbc.F... Compiling cf_rdgeom.F... -Compiling cf_rdtop.F... Compiling cf_shake.F... Compiling cf_grid.F... +Compiling cf_rdtop.F... Compiling cf_uhop.F... Compiling pme_init.F... -Compiling pme_fft.F... -cf_rdgeom.F:162:28: - - 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) - | 2 -...... - 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 pme_grid.F... +Compiling pme_fft.F... cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) @@ -85368,6 +85289,14 @@ 472 | call ga_brdcst(mcf_69,iffld,numbi,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +cf_rdgeom.F:162:28: + + 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) + | 2 +...... + 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)). pme_grid.F:522:49: 361 | + jlsl+maxy-1,grid(minx,miny,k),mgrx) @@ -85796,8 +85725,8 @@ Compiling rstat.F... Compiling rpath.F... Compiling rgeom.F... -Compiling rphwrt.F... Compiling rgsad.F... +Compiling rphwrt.F... Compiling drdy_sort.F... Compiling react.F... Compiling potset_nwchem.F... @@ -85815,14 +85744,6 @@ Compiling react2.F... Compiling saddle.F... Compiling setpth.F... -drdy_input.F:113:55: - - 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) - | 2 -...... - 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 diagf.F... Compiling pmlqsp.F... Compiling mxlneq.F... @@ -85833,8 +85754,16 @@ Compiling euler.F... Compiling pmlqa.F... Compiling dsdt.F... -Compiling rsp.F... Compiling pmcube.F... +Compiling rsp.F... +drdy_input.F:113:55: + + 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) + | 2 +...... + 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 fdiag.F... Compiling potsp.F... Compiling projct.F... @@ -85843,7 +85772,6 @@ Compiling io.F... Compiling sumout.F... Compiling wfiles.F... -Compiling nwc_gen.F... drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) @@ -85852,6 +85780,7 @@ 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 nwc_gen.F... nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -85966,6 +85895,10 @@ Compiling qmmm_output.F... Compiling mm_utils.F... Compiling qmmm_input.F... +Compiling qmmm_pes.F... +Compiling qmmm_property.F... +Compiling task_qmmm_fep.F... +Compiling task_qmmm_abc.F... qmmm_main.F:72:54: 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -86008,6 +85941,27 @@ 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) +qmmm_data.F:111:72: + + 111 | + call errquit(pname//'failed to get bqzone from mm',0) + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +qmmm_data.F:126:43: + + 33 | if(.not.rtdb_get(irtdb,'charge',mt_dbl,1,qcharge)) then + | 2 +...... + 126 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmmm_data.F:127:45: + + 95 | if (.not.rtdb_put(irtdb,"qmmm:uqmatm",mt_dbl,1,eatoms)) + | 2 +...... + 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)). task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) @@ -86016,7 +85970,6 @@ 110 | $ 1, oesp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling qmmm_pes.F... task_qmmm_dynamics.F:44:57: 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -86025,6 +85978,14 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +qmmm_pes.F:112:28: + + 104 | + 1,ncycles)) + | 2 +...... + 112 | + 2,rb)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -86041,27 +86002,6 @@ 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_data.F:111:72: - - 111 | + call errquit(pname//'failed to get bqzone from mm',0) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -qmmm_data.F:126:43: - - 33 | if(.not.rtdb_get(irtdb,'charge',mt_dbl,1,qcharge)) then - | 2 -...... - 126 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_data.F:127:45: - - 95 | if (.not.rtdb_put(irtdb,"qmmm:uqmatm",mt_dbl,1,eatoms)) - | 2 -...... - 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_check_forces.F:100:56: 47 | > mt_int,1,nregion)) @@ -86070,6 +86010,30 @@ 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +task_qmmm_optimize.F:173:32: + + 166 | > mt_dbl,1,etol)) + | 2 +...... + 173 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +task_qmmm_optimize.F:687:28: + + 166 | > mt_dbl,1,etol)) + | 2 +...... + 687 | + 2,rb)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_qmmm_optimize.F:608:58: + + 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) + | 1 +...... + 767 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -86094,17 +86058,6 @@ 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmmm_property.F... -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_esp.F:182:36: 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) @@ -86121,40 +86074,54 @@ 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_utils.F:105:72: +task_qmmm_abc.F:355:34: - 105 | do i=1,im - | ^ -Warning: 'im' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_utils.F:101:16: + 250 | > mt_dbl,1,eref)) then + | 2 +...... + 355 | $ mt_log,1,oesp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_qmmm_abc.F:369:62: - 101 | integer im - | ^ -note: 'im' was declared here -task_qmmm_optimize.F:173:32: + 268 | > mt_dbl,1,eref)) + | 2 +...... + 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_qmmm_abc.F:119:11: - 166 | > mt_dbl,1,etol)) - | 2 + 119 | > fn, + | 1 ...... - 173 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_optimize.F:687:28: + 295 | call ga_brdcst(msg_qmmm_misc,ostatus, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmmm_cons.F:230:28: - 166 | > mt_dbl,1,etol)) - | 2 + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 ...... - 687 | + 2,rb)) + 230 | + mt_int,nr,int_mb(i_ires))) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_optimize.F:608:58: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_energy.F:1051:32: - 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 + 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) + | 2 ...... - 767 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). + 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_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -86178,11 +86145,43 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +task_qmmm_fep.F:1000:58: + + 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) + | 2 +...... + 1000 | if (.not.rtdb_get(rtdb,"qmmm:trajectory_n",mt_int,3,trn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +task_qmmm_fep.F:326:56: + + 326 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then + | 1 +...... + 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:60:32: + + 60 | > mt_int,1,nregion)) + | 1 +...... + 1039 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_fep.F:147:56: + + 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then + | 1 +...... + 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -86208,6 +86207,16 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmmm_utils.F:105:72: + + 105 | do i=1,im + | ^ +Warning: 'im' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_utils.F:101:16: + + 101 | integer im + | ^ +note: 'im' was declared here qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -86318,62 +86327,6 @@ 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_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_energy.F:1051:32: - - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) - | 2 -...... - 1051 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_energy.F:604:54: - - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 -...... - 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_fep.F:1000:58: - - 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) - | 2 -...... - 1000 | if (.not.rtdb_get(rtdb,"qmmm:trajectory_n",mt_int,3,trn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_fep.F:326:56: - - 326 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then - | 1 -...... - 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:60:32: - - 60 | > mt_int,1,nregion)) - | 1 -...... - 1039 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_fep.F:147:56: - - 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then - | 1 -...... - 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 @@ -86394,30 +86347,6 @@ 786 | integer in,nf,nf0 | ^ note: 'nf0' was declared here -task_qmmm_abc.F:355:34: - - 250 | > mt_dbl,1,eref)) then - | 2 -...... - 355 | $ mt_log,1,oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:369:62: - - 268 | > mt_dbl,1,eref)) - | 2 -...... - 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:119:11: - - 119 | > fn, - | 1 -...... - 295 | call ga_brdcst(msg_qmmm_misc,ostatus, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmmm_geom.F:703:28: 703 | > 0, @@ -86511,21 +86440,38 @@ Compiling qmd_input.F... Compiling qmd_start.F... Compiling task_qmd.F... -Compiling qmd_nucl_dt.F... Compiling qmd_nucl_dt2.F... +Compiling qmd_nucl_dt.F... Compiling qmd_gradient.F... -Compiling qmd_thermostat.F... Compiling qmd_geom_store.F... +Compiling qmd_thermostat.F... Compiling qmd_kinetic.F... Compiling qmd_write_trj.F... -Compiling qmd_ran1.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... Compiling qmd_gamdev.F... +Compiling qmd_read_rst.F... +Compiling qmd_sumno.F... +Compiling qmd_fix_momentum.F... +Compiling qmd_freeze_inactive.F... +Compiling qmd_cavity.F... +Compiling qmd_energy.F... +Compiling qmd_coup.F... +Compiling qmd_move_civecs.F... +Compiling qmd_elec_prop.F... +Compiling qmd_tdks_enmo.F... +Compiling qmd_tddft_enmo.F... +Compiling qmd_namd_init.F... +Compiling qmd_namd_input.F... +Compiling qmd_set_den.F... +Compiling qmd_coords_vels.F... +Compiling qmd_civecs_read.F... +Compiling qmd_property.F... +Compiling qmd_ext.F... qmd_gradient.F:43:51: 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) @@ -86534,31 +86480,6 @@ 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling qmd_sumno.F... -qmd_input.F:67:55: - - 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) - | 2 -...... - 67 | if (.not.rtdb_put(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmd_input.F:406:52: - - 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then - | 2 -...... - 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmd_main.F:109:52: - - 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) - | 2 - 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) - 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) qmd_driver.F:135:55: 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) @@ -86567,30 +86488,14 @@ 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)). -qmd_init.F:86:55: +qmd_namd_init.F:72:49: - 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 + 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 ...... - 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling qmd_fix_momentum.F... -Compiling qmd_freeze_inactive.F... -Compiling qmd_cavity.F... -Compiling qmd_energy.F... -Compiling qmd_coup.F... -Compiling qmd_move_civecs.F... -Compiling qmd_elec_prop.F... -Compiling qmd_tddft_enmo.F... -Compiling qmd_namd_init.F... -Compiling qmd_namd_input.F... -Compiling qmd_tdks_enmo.F... -Compiling qmd_set_den.F... -Compiling qmd_coords_vels.F... -Compiling qmd_civecs_read.F... -Compiling qmd_property.F... -Compiling qmd_ext.F... + 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmd_namd_input.F:46:52: 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -86599,22 +86504,22 @@ 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmd_namd_init.F:72:49: +qmd_init.F:86:55: - 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 + 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 ...... - 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -qmd_tddft_enmo.F:70:50: + 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmd_main.F:109:52: - 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) - | 1 -...... - 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) + | 2 + 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) + 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -86631,6 +86536,30 @@ 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_input.F:67:55: + + 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) + | 2 +...... + 67 | if (.not.rtdb_put(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmd_input.F:406:52: + + 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then + | 2 +...... + 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +qmd_tddft_enmo.F:70:50: + + 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) + | 1 +...... + 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/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 @@ -86644,8 +86573,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/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_movecs_read.F... @@ -86661,14 +86590,6 @@ 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 @@ -86677,6 +86598,14 @@ 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-mpich/src/etrans' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libetrans.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libetrans.a et_calc.o et_calc_fmo.o et_fmo_util.o et_input.o et_det.o et_2e.o et_movecs_read.o et_vectors_inp.o et_fock.o et_dens_prod.o et_omega2_mult.o @@ -86922,47 +86851,9 @@ Compiling hbar.F... Compiling tce_mo2e.F... Compiling tce_mo1e_offset.F... -tce_tile.F:207:50: - - 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 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 tce_mo2e_offset.F... Compiling tce_e_offset.F... -get_block.F:21:17: - - 21 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -deletefile.F:131:12: - - 131 | if (j.lt.nfiles) then - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -deletefile.F:22:17: - - 22 | integer i,j - | ^ -note: 'j' was declared here -put_block.F:64:72: - - 64 | filename = filenames(j) - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -put_block.F:21:17: - - 21 | integer i,j - | ^ -note: 'j' was declared here Compiling tce_guess_t1.F... -add_block.F:29:17: - - 29 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling tce_guess_t2.F... Compiling tce_zero.F... Compiling tce_print_x1.F... @@ -86977,30 +86868,45 @@ Compiling ma_scale.F... Compiling copyfile.F... Compiling ddotfile.F... -Compiling daxfile.F... Compiling daxpyfile.F... +Compiling daxfile.F... Compiling dscalfile.F... Compiling tce_aod1.F... Compiling tce_nud1.F... -Compiling tce_mod1.F... Compiling tce_mod1_offset.F... +Compiling tce_mod1.F... Compiling sym_abelian_axis.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 -Compiling tce_mod1_offset_new.F... Compiling tce_mod1_new.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +Compiling tce_mod1_offset_new.F... Compiling tce_eom_init.F... Compiling tce_eom_tidy.F... +put_block.F:64:72: + + 64 | filename = filenames(j) + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +put_block.F:21:17: + + 21 | integer i,j + | ^ +note: 'j' was declared here +tce_tile.F:207:50: + + 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 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 tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... +get_block.F:21:17: + + 21 | integer i,j + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling tce_t1_offset.F... Compiling tce_t2_offset.F... -Compiling tce_t3_offset.F... -Compiling tce_t4_offset.F... -Compiling tce_x1_offset.F... -Compiling tce_x2_offset.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -87009,28 +86915,36 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_tile.F:357:72: +Compiling tce_t3_offset.F... +Compiling tce_x1_offset.F... +Compiling tce_t4_offset.F... +add_block.F:29:17: - 357 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile.F:68:23: + 29 | integer i,j + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +deletefile.F:131:12: - 68 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here + 131 | if (j.lt.nfiles) then + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +deletefile.F:22:17: + + 22 | integer i,j + | ^ +note: 'j' was declared here +Compiling tce_x2_offset.F... Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... -Compiling tce_mbpt2.F... Compiling tce_y4_offset.F... +Compiling tce_mbpt2.F... Compiling tce_restricted.F... Compiling tce_hash.F... Compiling get_hash_block.F... Compiling put_hash_block.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling add_hash_block.F... Compiling tce_residual_t3a.F... Compiling tce_t3a_offset.F... @@ -87043,17 +86957,9 @@ Compiling get_block_ind.F... Compiling get_block_ind_sf.F... Compiling tce_hash_ind.F... -tce_cholesky.F:58:53: - - 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then - | 2 -...... - 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_mo2e_offset_intorb.F... -Compiling tce_mo2e_trans.F... Compiling tce_mo2e_offset_size.F... +Compiling tce_mo2e_trans.F... Compiling atpart_nalength.F... Compiling tce_mo2e_zones_4a_disk_ga.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... @@ -87061,16 +86967,38 @@ Compiling tce_restart.F... Compiling tce_restart_triples.F... Compiling tce_restart_quadruples.F... +tce_cholesky.F:58:53: + + 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then + | 2 +...... + 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_dens_hh_offset.F... -Compiling tce_dens_hp_offset.F... Compiling tce_dens_pp_offset.F... Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... +Compiling tce_dens_hp_offset.F... Compiling get_mo_rdm_hp.F... Compiling get_mo_rdm_ph.F... -Compiling ao_rdm_write.F... Compiling get_mo_rdm_pp.F... +Compiling ao_rdm_write.F... +Compiling tce_property.F... Compiling tce_prop_start.F... +Compiling tce_diagnose_t1.F... +Compiling tce_fourindex_driver.F... +Compiling tce_fock_create.F... +Compiling tce_multipole_create.F... +Compiling tce_reference_check.F... +Compiling tce_fourindex_cleanup.F... +Compiling tce_fock_destroy.F... +Compiling tce_multipole_destroy.F... +Compiling tce_create_t1.F... +Compiling tce_create_t2.F... +Compiling tce_create_t3.F... +Compiling tce_create_t4.F... +Compiling tce_create_x1.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -87131,11 +87059,6 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling tce_property.F... -Compiling tce_diagnose_t1.F... -Compiling tce_fourindex_driver.F... -Compiling tce_fock_create.F... -Compiling tce_multipole_create.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -87186,11 +87109,11 @@ 21 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling tce_reference_check.F... -Compiling tce_fourindex_cleanup.F... -Compiling tce_fock_destroy.F... -Compiling tce_multipole_destroy.F... -Compiling tce_create_t1.F... +Compiling tce_create_x3.F... +Compiling tce_create_y1.F... +Compiling tce_create_x2.F... +Compiling tce_create_x4.F... +Compiling tce_create_y2.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -87199,74 +87122,46 @@ 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_create_t2.F... -Compiling tce_create_t3.F... -Compiling tce_create_t4.F... -Compiling tce_create_x1.F... -Compiling tce_create_x2.F... -Compiling tce_create_x3.F... -Compiling tce_create_x4.F... -Compiling tce_create_y1.F... -get_block_ind_sf.F:188:72: - - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx1' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:18: - - 47 | integer inx1,inx2,inx3,inx4 - | ^ -note: 'inx1' was declared here -get_block_ind_sf.F:188:72: - - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx2' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:23: - - 47 | integer inx1,inx2,inx3,inx4 - | ^ -note: 'inx2' was declared here -get_block_ind_sf.F:188:72: - - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx3' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:28: - - 47 | integer inx1,inx2,inx3,inx4 - | ^ -note: 'inx3' was declared here -get_block_ind_sf.F:188:72: - - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx4' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:33: - - 47 | integer inx1,inx2,inx3,inx4 - | ^ -note: 'inx4' was declared here -get_block_ind_sf.F:207:72: - - 207 | key_alpha = first_h - | ^ -Warning: 'first_h' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:45:33: - - 45 | integer key_ix,nkey,first_h,second_h - | ^ -note: 'first_h' was declared here -get_block_ind_sf.F:435:72: - - 435 | key_alpha = second_h - | ^ -Warning: 'second_h' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:45:42: - - 45 | integer key_ix,nkey,first_h,second_h - | ^ -note: 'second_h' was declared here +Compiling tce_create_y3.F... +Compiling tce_create_y4.F... +Compiling tce_clone_x1.F... +Compiling tce_clone_x2.F... +Compiling tce_clone_x3.F... +Compiling tce_clone_x4.F... +Compiling tce_clone_y1.F... +Compiling tce_clone_y2.F... +Compiling tce_clone_y3.F... +Compiling tce_clone_y4.F... +Compiling tce_t1_offset_new.F... +Compiling tce_t2_offset_new.F... +Compiling tce_t3_offset_new.F... +Compiling tce_t4_offset_new.F... +Compiling tce_x1_offset_new.F... +Compiling tce_x2_offset_new.F... +Compiling tce_x3_offset_new.F... +Compiling tce_x4_offset_new.F... +Compiling tce_y1_offset_new.F... +Compiling tce_y2_offset_new.F... +Compiling tce_y3_offset_new.F... +Compiling tce_y4_offset_new.F... +Compiling tce_ccsd_driver.F... +Compiling tce_ccsdt_driver.F... +Compiling tce_ccsdtq_driver.F... +Compiling tce_ccsd_perturbative.F... +Compiling tce_ccsd_lambda_perturbative.F... +Compiling tce_ccsd_lambda_driver.F... +Compiling tce_ccsdtq_lambda_driver.F... +Compiling tce_ccsdt_lambda_driver.F... +Compiling tce_ccsd_response_driver.F... +Compiling tce_ccsdt_response_driver.F... +Compiling tce_ccsdtq_response_driver.F... +Compiling tce_ccsd_symm_polar.F... +Compiling tce_ccsdt_symm_polar.F... +Compiling tce_ccsdtq_symm_polar.F... +Compiling tce_ccsd_lambda_response_driver.F... +Compiling tce_ccsd_asym_polar.F... +Compiling tce_ccsd_hyperpolar.F... +Compiling tce_ao2e_new.F... tce_mo2e_zones_4a_disk_ga.F:574:72: 574 | key_end(i)=ibuba @@ -87277,12 +87172,8 @@ 78 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_create_y2.F... -Compiling tce_create_y3.F... -Compiling tce_create_y4.F... -Compiling tce_clone_x1.F... -Compiling tce_clone_x2.F... -Compiling tce_clone_x3.F... +Compiling tce_mo2e_new.F... +Compiling tce_tile_new.F... tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -87323,6 +87214,7 @@ 470 | INTEGER g3a,g4a,g1a,g2a | ^ note: 'g4a' was declared here +Compiling tce_init_new.F... tce_mo2e_offset_intorb.F:594:72: 594 | int_mb(k_a_offset+(length1+1)+ipos)=size_last @@ -87333,81 +87225,90 @@ 471 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling tce_clone_x4.F... -Compiling tce_clone_y1.F... -Compiling tce_clone_y2.F... -Compiling tce_diis.F... -Compiling tce_clone_y3.F... -Compiling tce_clone_y4.F... -Compiling tce_t1_offset_new.F... -Compiling tce_t2_offset_new.F... -Compiling tce_t3_offset_new.F... -Compiling tce_t4_offset_new.F... -Compiling tce_x1_offset_new.F... -Compiling tce_x2_offset_new.F... -Compiling tce_x3_offset_new.F... -Compiling tce_x4_offset_new.F... -Compiling tce_y1_offset_new.F... -Compiling tce_y2_offset_new.F... -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... -Compiling tce_y3_offset_new.F... -tce_mo2e_zones_4a_disk_ga_chop.F:580:72: - - 580 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop.F:84:34: - - 84 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -Compiling tce_y4_offset_new.F... -Compiling tce_diis_tidy.F... -Compiling tce_ccsd_driver.F... -Compiling tce_ccsdt_driver.F... -Compiling tce_jacobi_t1.F... -Compiling tce_ccsdtq_driver.F... -Compiling tce_jacobi_t2.F... -Compiling tce_ccsd_perturbative.F... -Compiling tce_ccsd_lambda_perturbative.F... -Compiling tce_ccsd_lambda_driver.F... -Compiling tce_ccsdt_lambda_driver.F... -Compiling tce_jacobi_t3.F... -Compiling tce_jacobi_t4.F... -Compiling tce_ccsdtq_lambda_driver.F... -Compiling tce_ccsd_response_driver.F... -Compiling tce_ccsdt_response_driver.F... -Compiling tce_jacobi_l1.F... -Compiling tce_ccsdtq_response_driver.F... -Compiling tce_ccsd_symm_polar.F... -Compiling tce_ccsdt_symm_polar.F... -Compiling tce_ccsdtq_symm_polar.F... -Compiling tce_jacobi_l2.F... -Compiling tce_ccsd_lambda_response_driver.F... -Compiling tce_jacobi_l3.F... -Compiling tce_ccsd_asym_polar.F... -Compiling tce_jacobi_l4.F... -Compiling tce_ccsd_hyperpolar.F... -Compiling tce_ao2e_new.F... -Compiling tce_mo2e_new.F... -Compiling tce_tile_new.F... -Compiling tce_init_new.F... -Compiling tce_jacobi_x1.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... -Compiling tce_jacobi_x2.F... -tce_tile_new.F:112:50: +Compiling tce_ao2e_disk.F... +Compiling tce_mo2e_disk.F... +Compiling tce_mo2e_disk_2eorb.F... +Compiling tce_mo2e_incore_2eorb.F... +Compiling tce_mo2e_incore_2eorb_split.F... +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_mo2e_2emet4.F... +Compiling tce_mo2e_2emet4_n5.F... +get_block_ind_sf.F:188:72: - 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_jacobi_x3.F... -Compiling tce_jacobi_x4.F... + 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) + | ^ +Warning: 'inx1' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:47:18: + + 47 | integer inx1,inx2,inx3,inx4 + | ^ +note: 'inx1' was declared here +get_block_ind_sf.F:188:72: + + 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) + | ^ +Warning: 'inx2' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:47:23: + + 47 | integer inx1,inx2,inx3,inx4 + | ^ +note: 'inx2' was declared here +get_block_ind_sf.F:188:72: + + 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) + | ^ +Warning: 'inx3' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:47:28: + + 47 | integer inx1,inx2,inx3,inx4 + | ^ +note: 'inx3' was declared here +get_block_ind_sf.F:188:72: + + 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) + | ^ +Warning: 'inx4' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:47:33: + + 47 | integer inx1,inx2,inx3,inx4 + | ^ +note: 'inx4' was declared here +get_block_ind_sf.F:207:72: + + 207 | key_alpha = first_h + | ^ +Warning: 'first_h' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:45:33: + + 45 | integer key_ix,nkey,first_h,second_h + | ^ +note: 'first_h' was declared here +get_block_ind_sf.F:435:72: + + 435 | key_alpha = second_h + | ^ +Warning: 'second_h' may be used uninitialized [-Wmaybe-uninitialized] +get_block_ind_sf.F:45:42: + + 45 | integer key_ix,nkey,first_h,second_h + | ^ +note: 'second_h' was declared here +Compiling get_hash_block_ma.F... +Compiling ccsd_energy_loc.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +Compiling cc2_energy.F... +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 ccsd_lambda.F... +Compiling ccsd_lr_alpha.F... +Compiling ccsd_qr_beta.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -87448,79 +87349,39 @@ 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tce_ao2e_disk.F... -Compiling tce_jacobi_y1.F... -Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... -Compiling tce_mo2e_disk.F... -Compiling tce_mo2e_disk_2eorb.F... -Compiling tce_mo2e_incore_2eorb.F... -Compiling tce_jacobi_y4.F... -Compiling tce_mo2e_incore_2eorb_split.F... -Compiling tce_mo2e_hybrid_2eorb_split.F... -tce_tile_new.F:451:72: - - 451 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile_new.F:387:23: +tce_tile_new.F:112:50: - 387 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here -Compiling tce_jacobi_t3a.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... -tce_init_new.F:602:10: + 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_dgeev.F... +Compiling tce_schmidt.F... +Compiling tensor_read_write.F... +tce_mo2e_zones_4a_disk_ga_chop.F:580:72: - 602 | if (rohf) nmo(2) = nmo(1) - | ^ -Warning: 'rohf' may be used uninitialized [-Wmaybe-uninitialized] -tce_init_new.F:42:18: + 580 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop.F:84:34: - 42 | logical rohf - | ^ -note: 'rohf' was declared here -Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling tce_mo2e_2emet3.F... -Compiling tce_mo2e_2emet3_n5.F... -Compiling tce_mo2e_2emet4.F... -Compiling tce_mo2e_2emet4_n5.F... -Compiling get_hash_block_ma.F... -Compiling ccsd_energy_loc.F... -Compiling cc2_energy.F... -Compiling ccsd_lambda.F... -Compiling ccsd_lr_alpha.F... -tce_tile_new.F:750:72: + 84 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +tce_tile.F:357:72: - 750 | oatiles(1)=nblocks_a + 357 | oatiles(1)=nblocks_a | ^ Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile_new.F:686:23: +tce_tile.F:68:23: - 686 | integer nblocks_a,nblocks_ia + 68 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -Compiling ccsd_qr_beta.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -Compiling tce_dgeev.F... -Compiling tce_schmidt.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 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... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -87537,6 +87398,56 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +tce_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_mo2e_zones_4a_disk_ga_chop_act.F... +Compiling tce_t2a_offset.F... +Compiling tce_x2a_offset.F... +Compiling new_ga4ind_N5.F... +Compiling new4ind_N5_osu.F... +Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +Compiling tce_eom_xguess.F... +Compiling tce_eom_yguess.F... +Compiling ma_transpose.F... +tce_init_new.F:602:10: + + 602 | if (rohf) nmo(2) = nmo(1) + | ^ +Warning: 'rohf' may be used uninitialized [-Wmaybe-uninitialized] +tce_init_new.F:42:18: + + 42 | logical rohf + | ^ +note: 'rohf' was declared here +tce_tile_new.F:451:72: + + 451 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile_new.F:387:23: + + 387 | 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 @@ -87547,14 +87458,14 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_2emet3.F:572:72: +tce_mo2e_2emet4.F:578:72: - 572 | key_end(i)=ibuba + 578 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3.F:76:34: +tce_mo2e_2emet4.F:82:34: - 76 | integer imaxp12,istart,ibuba,sumx + 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here tce_mo2e_2emet4_n5.F:578:72: @@ -87567,7 +87478,42 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_x2a_offset.F... +new_ga4ind_N5.F:2049:39: + + 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, + | 1 +Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) +tce_tile_new.F:750:72: + + 750 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile_new.F:686:23: + + 686 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +tce_mo2e_zones_4a_disk_ga_act.F:738:72: + + 738 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_act.F:86:34: + + 86 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +tce_mo2e_zones_4a_disk_ga_N5.F:700:72: + + 700 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_N5.F:86:34: + + 86 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -87588,14 +87534,14 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -tce_mo2e_2emet4.F:578:72: +tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: - 578 | key_end(i)=ibuba + 753 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4.F:82:34: +tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: - 82 | integer imaxp12,istart,ibuba,sumx + 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: @@ -87618,11 +87564,36 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling new_ga4ind_N5.F... -Compiling new4ind_N5_osu.F... -Compiling tce_mo2e_zones_4a_disk_ga_N5.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... -Compiling tce_eom_xguess.F... +Compiling tce_diis.F... +Compiling tce_diis_init.F... +Compiling tce_diis_switch.F... +Compiling tce_diis_tidy.F... +Compiling tce_jacobi_t1.F... +Compiling tce_jacobi_t2.F... +Compiling tce_jacobi_t3.F... +Compiling tce_jacobi_t4.F... +tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: + + 738 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_jacobi_l1.F... +tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: + + 91 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +Compiling tce_jacobi_l2.F... +Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_y1.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 @@ -87643,43 +87614,11 @@ 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling tce_eom_yguess.F... -new_ga4ind_N5.F:2049:39: - - 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, - | 1 -Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) -Compiling ma_transpose.F... -tce_mo2e_zones_4a_disk_ga_act.F:738:72: - - 738 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_act.F:86:34: - - 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 -tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: - - 738 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: - - 91 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here +Compiling tce_jacobi_t3a.F... +Compiling tce_jacobi_x3a.F... +Compiling t2_2_y2.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' 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 @@ -87689,16 +87628,7 @@ 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' -tce_mo2e_zones_4a_disk_ga_N5.F:700:72: - - 700 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_N5.F:86:34: - - 86 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' Compiling tce_diis2.F... Compiling tce_jacobi_tr1.F... @@ -87709,7 +87639,6 @@ Compiling tce_jacobi_lr2.F... Compiling tce_jacobi_lr3.F... Compiling tce_jacobi_lr4.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' 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' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -87742,22 +87671,6 @@ Compiling zvec_x_a_b_a.F... Compiling zvec_x_a_b_b.F... Compiling zvec_x_a_c_a.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 zvec_x_a_c_b.F... Compiling zvec_x_a_d.F... Compiling zvec_x_a_e_a.F... @@ -87779,6 +87692,22 @@ Compiling ccsd_zvec.F... Compiling wdm_hh_mo_a.F... Compiling wdm_hh_mo_b_a_a.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 wdm_hh_mo_b_a_b.F... Compiling wdm_hh_mo_b_b_a.F... Compiling wdm_hh_mo_b_b_b.F... @@ -87818,8 +87747,8 @@ 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... @@ -87859,6 +87788,19 @@ Compiling eomccsd_gradients.F... Compiling eomccsd_1pdm_hh_mo.F... Compiling eomccsd_1pdm_pp_mo.F... +Compiling tce_eomccsd_1prdm.F... +Compiling eomccsd_2pdm_hhhh_mo.F... +Compiling eomccsd_2pdm_hhhp_mo.F... +Compiling eomccsd_2pdm_hhpp_mo.F... +Compiling eomccsd_2pdm_hphh_mo.F... +Compiling eomccsd_2pdm_hphp_mo.F... +Compiling eomccsd_2pdm_hppp_mo.F... +Compiling eomccsd_2pdm_pphh_mo.F... +Compiling eomccsd_2pdm_pphp_mo.F... +Compiling eomccsd_2pdm_pppp_mo.F... +Compiling eomccsd_z1.F... +Compiling eomccsd_z2.F... +Compiling eomccsd_2pdm_pphh_zvec_mo.F... eomccsd_energy.F:96:72: 96 | cpu=cpu+util_cpusec() @@ -87879,8 +87821,6 @@ 26 | double precision cpu, wall | ^ note: 'wall' declared here -Compiling tce_eomccsd_1prdm.F... -Compiling eomccsd_2pdm_hhhh_mo.F... eomccsd_left.F:96:72: 96 | cpu=cpu+util_cpusec() @@ -87901,11 +87841,6 @@ 37 | double precision cpu, wall | ^ note: 'wall' declared here -Compiling eomccsd_2pdm_hhhp_mo.F... -Compiling eomccsd_2pdm_hhpp_mo.F... -Compiling eomccsd_2pdm_hphh_mo.F... -Compiling eomccsd_2pdm_hphp_mo.F... -Compiling eomccsd_2pdm_hppp_mo.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -87914,12 +87849,6 @@ 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling eomccsd_2pdm_pphh_mo.F... -Compiling eomccsd_2pdm_pphp_mo.F... -Compiling eomccsd_2pdm_pppp_mo.F... -Compiling eomccsd_z1.F... -Compiling eomccsd_z2.F... -Compiling eomccsd_2pdm_pphh_zvec_mo.F... Compiling eomccsd_1pdm_hp_mo.F... Compiling eomccsd_1pdm_ph_mo.F... Compiling eomccsd_x1_grad.F... @@ -88033,26 +87962,55 @@ Compiling cr_ccsd_t_N.F... Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... -ccsdt2_q.F:77:72: +Compiling m2_dot_m1t1.F... +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... +Compiling ccsd_t_transpose.F... +Compiling offl_ccsd_t_doubles_l.F... +Compiling ccsd_t_kernels_omp.F... +Compiling tce_hashnsort.F... +Compiling ccsd_t_pstat.F... +Compiling ccsd_t_dot.F... +Compiling ccsd_t_neword.F... +ccsd2_q.F:55:72: - 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) + 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:42:21: +ccsd2_q.F:32:21: - 42 | integer k_right,l_right + 32 | integer k_right,l_right | ^ note: 'k_right' declared here -ccsd2_q.F:55:72: +ccsdt2_q.F:77:72: - 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) + 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsd2_q.F:32:21: +ccsdt2_q.F:42:21: - 32 | integer k_right,l_right + 42 | integer k_right,l_right | ^ note: 'k_right' declared here +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)). ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88073,16 +88031,6 @@ 36 | integer k_left,l_left | ^ note: 'k_left' declared here -ccsdt2_q.F:83:72: - - 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:43:20: - - 43 | integer k_left,l_left - | ^ -note: 'k_left' declared here ccsd2_q.F:58:72: 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -88093,30 +88041,16 @@ 33 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling m2_dot_m1t1.F... -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... -Compiling ccsd_t_transpose.F... -Compiling offl_ccsd_t_doubles_l.F... -ccsd_t_restart.F:82:21: +ccsdt2_q.F:83:72: - 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: + 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) + | ^ +Warning: 'k_left' is used uninitialized [-Wuninitialized] +ccsdt2_q.F:43:20: - 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)). + 43 | integer k_left,l_left + | ^ +note: 'k_left' declared here 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) @@ -88137,11 +88071,6 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here -Compiling ccsd_t_kernels_omp.F... -Compiling tce_hashnsort.F... -Compiling ccsd_t_pstat.F... -Compiling ccsd_t_dot.F... -Compiling ccsd_t_neword.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ccsd_t' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ccsd_t' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -88154,8 +88083,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/cr-eomccsd_t' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/cr-eomccsd_t' Compiling c1_c1.F... -Compiling cr_eomccsd_t.F... Compiling c2_c2.F... +Compiling cr_eomccsd_t.F... Compiling cr_eomccsd_t_gr.F... Compiling t2t12.F... Compiling nr0.F... @@ -88173,6 +88102,31 @@ Compiling cr_eomccsd_t_n2_1_1_2_1.F... Compiling offset_cr_eomccsd_t_n2_1_1_2_1.F... Compiling cr_eomccsd_t_n2_1_1_2_2.F... +Compiling cr_eomccsd_t_n2_1_1_3.F... +Compiling cr_eomccsd_t_n2_1_2.F... +Compiling cr_eomccsd_t_n2_1_3.F... +Compiling cr_eomccsd_t_n2_1_3_1.F... +Compiling offset_cr_eomccsd_t_n2_1_3_1.F... +Compiling cr_eomccsd_t_n2_1_3_2.F... +Compiling cr_eomccsd_t_n2_1_3_2_1.F... +Compiling offset_cr_eomccsd_t_n2_1_3_2_1.F... +Compiling cr_eomccsd_t_n2_1_3_3.F... +Compiling cr_eomccsd_t_n2_1_4.F... +Compiling cr_eomccsd_t_n2_1_4_1.F... +Compiling offset_cr_eomccsd_t_n2_1_4_1.F... +Compiling cr_eomccsd_t_n2_1_5.F... +Compiling cr_eomccsd_t_n2_1_5_1.F... +Compiling offset_cr_eomccsd_t_n2_1_5_1.F... +Compiling cr_eomccsd_t_n2_1_6.F... +Compiling cr_eomccsd_t_n2_1_6_1.F... +Compiling offset_cr_eomccsd_t_n2_1_6_1.F... +Compiling cr_eomccsd_t_n2_1_7.F... +Compiling cr_eomccsd_t_n2_1_7_1.F... +Compiling offset_cr_eomccsd_t_n2_1_7_1.F... +Compiling cr_eomccsd_t_n2_1_7_2.F... +Compiling cr_eomccsd_t_n2_1_8.F... +Compiling cr_eomccsd_t_n2_1_8_1.F... +Compiling offset_cr_eomccsd_t_n2_1_8_1.F... 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) @@ -88193,8 +88147,9 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -Compiling cr_eomccsd_t_n2_1_1_3.F... -Compiling cr_eomccsd_t_n2_1_2.F... +Compiling cr_eomccsd_t_n2_1_8_2.F... +Compiling cr_eomccsd_t_n2_1_9.F... +Compiling cr_eomccsd_t_n2_2.F... cr_eomccsd_t.F:265:72: 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88215,32 +88170,6 @@ 85 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling cr_eomccsd_t_n2_1_3.F... -Compiling cr_eomccsd_t_n2_1_3_1.F... -Compiling offset_cr_eomccsd_t_n2_1_3_1.F... -Compiling cr_eomccsd_t_n2_1_3_2.F... -Compiling cr_eomccsd_t_n2_1_3_2_1.F... -Compiling offset_cr_eomccsd_t_n2_1_3_2_1.F... -Compiling cr_eomccsd_t_n2_1_3_3.F... -Compiling cr_eomccsd_t_n2_1_4.F... -Compiling cr_eomccsd_t_n2_1_4_1.F... -Compiling offset_cr_eomccsd_t_n2_1_4_1.F... -Compiling cr_eomccsd_t_n2_1_5.F... -Compiling cr_eomccsd_t_n2_1_5_1.F... -Compiling offset_cr_eomccsd_t_n2_1_5_1.F... -Compiling cr_eomccsd_t_n2_1_6.F... -Compiling cr_eomccsd_t_n2_1_6_1.F... -Compiling offset_cr_eomccsd_t_n2_1_6_1.F... -Compiling cr_eomccsd_t_n2_1_7.F... -Compiling cr_eomccsd_t_n2_1_7_1.F... -Compiling offset_cr_eomccsd_t_n2_1_7_1.F... -Compiling cr_eomccsd_t_n2_1_7_2.F... -Compiling cr_eomccsd_t_n2_1_8.F... -Compiling cr_eomccsd_t_n2_1_8_1.F... -Compiling offset_cr_eomccsd_t_n2_1_8_1.F... -Compiling cr_eomccsd_t_n2_1_8_2.F... -Compiling cr_eomccsd_t_n2_1_9.F... -Compiling cr_eomccsd_t_n2_2.F... Compiling cr_eomccsd_t_n2_2_1.F... Compiling offset_cr_eomccsd_t_n2_2_1.F... Compiling cr_eomccsd_t_n2_2_1_1.F... @@ -88254,8 +88183,8 @@ Compiling cr_eomccsd_t_n2_3_2.F... Compiling cr_eomccsd_t_n2_3_2_1.F... Compiling offset_cr_eomccsd_t_n2_3_2_1.F... -Compiling cr_eomccsd_t_n2_3_3_1.F... Compiling cr_eomccsd_t_n2_3_3.F... +Compiling cr_eomccsd_t_n2_3_3_1.F... Compiling offset_cr_eomccsd_t_n2_3_3_1.F... Compiling cr_eomccsd_t_n2_3_3_2.F... Compiling cr_eomccsd_t_n2_3_4.F... @@ -88310,8 +88239,8 @@ Compiling cr_eomccsd_t_n2_6_2.F... Compiling cr_eomccsd_t_n2_6_3.F... Compiling cr_eomccsd_t_n2_6_3_1.F... -Compiling offset_cr_eomccsd_t_n2_6_3_1.F... Compiling cr_eomccsd_t_n2_6_3_2.F... +Compiling offset_cr_eomccsd_t_n2_6_3_1.F... Compiling cr_eomccsd_t_n2_6_4.F... Compiling creomccsd_t_n2_mem.F... Compiling q3rexpt2_6dts.F... @@ -88320,44 +88249,44 @@ Compiling cr_ccsd_t_N_6dts.F... Compiling cr_ccsd_t_E_6dts.F... Compiling cr_eomccsd_t_6dts_d4d5_parallel.F... -cr_eomccsd_t_6dts_d4d5_parallel.F:276:72: +cr_eomccsd_t_6dts.F:280:72: - 276 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 280 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts_d4d5_parallel.F:91:21: +cr_eomccsd_t_6dts.F:95:21: - 91 | integer k_right,l_right !r0*M3(T1,T2) + 95 | integer k_right,l_right !r0*M3(T1,T2) | ^ note: 'k_right' declared here -cr_eomccsd_t_6dts_d4d5_parallel.F:290:72: +cr_eomccsd_t_6dts.F:294:72: - 290 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 294 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts_d4d5_parallel.F:93:20: +cr_eomccsd_t_6dts.F:97:20: - 93 | integer k_left,l_left + 97 | integer k_left,l_left | ^ note: 'k_left' declared here -cr_eomccsd_t_6dts.F:280:72: +cr_eomccsd_t_6dts_d4d5_parallel.F:276:72: - 280 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 276 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts.F:95:21: +cr_eomccsd_t_6dts_d4d5_parallel.F:91:21: - 95 | integer k_right,l_right !r0*M3(T1,T2) + 91 | integer k_right,l_right !r0*M3(T1,T2) | ^ note: 'k_right' declared here -cr_eomccsd_t_6dts.F:294:72: +cr_eomccsd_t_6dts_d4d5_parallel.F:290:72: - 294 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 290 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts.F:97:20: +cr_eomccsd_t_6dts_d4d5_parallel.F:93:20: - 97 | integer k_left,l_left + 93 | integer k_left,l_left | ^ note: 'k_left' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/cr-eomccsd_t' @@ -88796,8 +88725,8 @@ Compiling q3rexpt2_act.F... Compiling cr_ccsd_t_N_act.F... Compiling creomccsd_t_n2_act_mem.F... -Compiling cr_eomt_simac.F... Compiling cr_eomccsd_tasim.F... +Compiling cr_eomt_simac.F... Compiling ccsd_t_d_act.F... cr_eomccsd_tasim.F:261:72: @@ -89003,8 +88932,8 @@ Compiling ccsdt_t3_4.F... Compiling ccsdt_t3_4_1.F... Compiling OFFSET_ccsdt_t3_4_1.F... -Compiling ccsdt_t3_4_2.F... Compiling ccsdt_t3_4_3.F... +Compiling ccsdt_t3_4_2.F... Compiling ccsdt_t3_5.F... Compiling ccsdt_t3_5_1.F... Compiling OFFSET_ccsdt_t3_5_1.F... @@ -89085,8 +89014,8 @@ Compiling OFFSET_ccsdt_t3a_3_1.F... Compiling ccsdt_t3a_3_2.F... Compiling ccsdt_t3a_3_2_1.F... -Compiling OFFSET_ccsdt_t3a_3_2_1.F... Compiling ccsdt_t3a_3_2_2.F... +Compiling OFFSET_ccsdt_t3a_3_2_1.F... Compiling ccsdt_t3a_3_3.F... Compiling ccsdt_t3a_3_4.F... Compiling ccsdt_t3a_4.F... @@ -89134,17 +89063,17 @@ Compiling ccsdt_t3a_9.F... Compiling ccsdt_t3a_9_1.F... Compiling OFFSET_ccsdt_t3a_9_1.F... -Compiling acolo.F... Compiling acolo_o.F... +Compiling acolo.F... Compiling acolo_o_1p.F... Compiling acolo_o_2p.F... -Compiling acolo_1p_2h.F... Compiling acolo_2h.F... Compiling acolo_1h.F... +Compiling acolo_1p_2h.F... Compiling acolo_1p_1h.F... Compiling acolo_2p_1h.F... -Compiling acolo_1p.F... Compiling acolo_1a_2h.F... +Compiling acolo_1p.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ccsdt' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ccsdt' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -89198,16 +89127,16 @@ Compiling ccsdt_lambda1_5_5_1.F... Compiling OFFSET_ccsdt_lambda1_5_5_1.F... Compiling ccsdt_lambda1_5_5_2.F... -Compiling ccsdt_lambda1_5_6_1.F... Compiling ccsdt_lambda1_5_6.F... +Compiling ccsdt_lambda1_5_6_1.F... Compiling OFFSET_ccsdt_lambda1_5_6_1.F... Compiling ccsdt_lambda1_5_6_2.F... Compiling ccsdt_lambda1_5_7.F... Compiling ccsdt_lambda1_5_8.F... Compiling ccsdt_lambda1_6.F... Compiling ccsdt_lambda1_6_1.F... -Compiling OFFSET_ccsdt_lambda1_6_1.F... Compiling ccsdt_lambda1_6_2.F... +Compiling OFFSET_ccsdt_lambda1_6_1.F... Compiling ccsdt_lambda1_6_2_1.F... Compiling OFFSET_ccsdt_lambda1_6_2_1.F... Compiling ccsdt_lambda1_6_2_2.F... @@ -89245,8 +89174,8 @@ Compiling ccsdt_lambda1_8_2_2_2.F... Compiling ccsdt_lambda1_8_2_2_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_2_2_1.F... -Compiling ccsdt_lambda1_8_2_2_2_2.F... Compiling ccsdt_lambda1_8_2_2_3.F... +Compiling ccsdt_lambda1_8_2_2_2_2.F... Compiling ccsdt_lambda1_8_2_3.F... Compiling ccsdt_lambda1_8_2_3_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_3_1.F... @@ -89286,8 +89215,8 @@ Compiling ccsdt_lambda1_8_7_3.F... Compiling ccsdt_lambda1_8_8.F... Compiling ccsdt_lambda1_8_9.F... -Compiling OFFSET_ccsdt_lambda1_8_9_1.F... Compiling ccsdt_lambda1_8_9_1.F... +Compiling OFFSET_ccsdt_lambda1_8_9_1.F... Compiling ccsdt_lambda1_8_9_2.F... Compiling ccsdt_lambda1_8_10.F... Compiling ccsdt_lambda1_8_10_1.F... @@ -89372,8 +89301,8 @@ Compiling ccsdt_lambda1_14_7.F... Compiling ccsdt_lambda1_14_7_1.F... Compiling OFFSET_ccsdt_lambda1_14_7_1.F... -Compiling ccsdt_lambda1_14_8.F... Compiling ccsdt_lambda1_14_8_1.F... +Compiling ccsdt_lambda1_14_8.F... Compiling OFFSET_ccsdt_lambda1_14_8_1.F... Compiling ccsdt_lambda1_14_8_1_1.F... Compiling OFFSET_ccsdt_lambda1_14_8_1_1.F... @@ -89390,8 +89319,8 @@ Compiling ccsdt_lambda1_15_3.F... Compiling ccsdt_lambda1_15_3_1.F... Compiling OFFSET_ccsdt_lambda1_15_3_1.F... -Compiling ccsdt_lambda1_15_4.F... Compiling ccsdt_lambda1_15_4_1.F... +Compiling ccsdt_lambda1_15_4.F... Compiling OFFSET_ccsdt_lambda1_15_4_1.F... Compiling ccsdt_lambda1_16.F... Compiling ccsdt_lambda1_16_1.F... @@ -89450,8 +89379,8 @@ Compiling OFFSET_ccsdt_lambda1_21_1_1.F... Compiling ccsdt_lambda1_21_1_1_1.F... Compiling OFFSET_ccsdt_lambda1_21_1_1_1.F... -Compiling ccsdt_lambda1_21_1_1_2.F... Compiling ccsdt_lambda1_21_2.F... +Compiling ccsdt_lambda1_21_1_1_2.F... Compiling ccsdt_lambda1_21_2_1.F... Compiling OFFSET_ccsdt_lambda1_21_2_1.F... Compiling ccsdt_lambda1_21_2_1_1.F... @@ -89566,8 +89495,8 @@ Compiling OFFSET_ccsdt_lambda2_12_7_1.F... Compiling ccsdt_lambda2_13.F... Compiling ccsdt_lambda2_13_1.F... -Compiling OFFSET_ccsdt_lambda2_13_1.F... Compiling ccsdt_lambda2_13_2.F... +Compiling OFFSET_ccsdt_lambda2_13_1.F... Compiling ccsdt_lambda2_13_3.F... Compiling ccsdt_lambda2_14.F... Compiling ccsdt_lambda2_14_1.F... @@ -89621,14 +89550,14 @@ Compiling ccsdt_lambda2_24_1.F... Compiling OFFSET_ccsdt_lambda2_24_1.F... Compiling ccsdt_lambda2_24_1_1.F... -Compiling OFFSET_ccsdt_lambda2_24_1_1.F... Compiling ccsdt_lambda2_25.F... +Compiling OFFSET_ccsdt_lambda2_24_1_1.F... Compiling ccsdt_lambda2_25_1.F... Compiling OFFSET_ccsdt_lambda2_25_1.F... Compiling ccsdt_lambda2_25_1_1.F... Compiling OFFSET_ccsdt_lambda2_25_1_1.F... -Compiling ccsdt_lambda2_26.F... Compiling ccsdt_lambda2_26_1.F... +Compiling ccsdt_lambda2_26.F... Compiling OFFSET_ccsdt_lambda2_26_1.F... Compiling ccsdt_lambda2_26_1_1.F... Compiling OFFSET_ccsdt_lambda2_26_1_1.F... @@ -89688,8 +89617,8 @@ Compiling eomccsdt_density1_5_10_2.F... Compiling eomccsdt_density1_5_10_3_1.F... Compiling eomccsdt_density1_5_10_3.F... -Compiling eomccsdt_density1_5_10.F... Compiling eomccsdt_density1_5_11_1.F... +Compiling eomccsdt_density1_5_10.F... Compiling eomccsdt_density1_5_11.F... Compiling eomccsdt_density1_5_12_1.F... Compiling eomccsdt_density1_5_12.F... @@ -89777,8 +89706,8 @@ Compiling eomccsdt_y1_all6.F... Compiling eomccsdt_y1_all9.F... Compiling eomccsdt_y1.F... -Compiling eomccsdt_y2_all12.F... Compiling eomccsdt_y2_all15.F... +Compiling eomccsdt_y2_all12.F... Compiling eomccsdt_y2_all18.F... Compiling eomccsdt_y2_all21.F... Compiling eomccsdt_y2_all24.F... @@ -89924,8 +89853,8 @@ Compiling alpha_2_5_6_1.F... Compiling alpha_2_5_6.F... Compiling alpha_2_5_7_1.F... -Compiling alpha_2_5_8_1.F... Compiling alpha_2_5_7.F... +Compiling alpha_2_5_8_1.F... Compiling alpha_2_5_8.F... Compiling alpha_2_5_9_1.F... Compiling alpha_2_5_9.F... @@ -90097,14 +90026,14 @@ Compiling offset_alpha_2_8_5_2_1.F... Compiling offset_alpha_2_8_6_1_1.F... Compiling offset_alpha_2_8_6_1.F... -Compiling offset_alpha_2_8_6_3_1.F... Compiling offset_alpha_2_8_6_2_1.F... +Compiling offset_alpha_2_8_6_3_1.F... Compiling offset_alpha_2_8_6_4_1.F... Compiling offset_alpha_2_8_7_1_1.F... Compiling offset_alpha_2_8_7_1.F... Compiling offset_alpha_2_8_8_1_1.F... -Compiling offset_dip_r_1_1.F... Compiling offset_alpha_2_8_8_1.F... +Compiling offset_dip_r_1_1.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ccsd_alpha' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ccsd_alpha' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -90206,6 +90135,9 @@ 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... +Compiling tce_mrcc_heff.F... tce_subnxtask.F:85:72: 85 | end @@ -90216,14 +90148,29 @@ 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... Compiling tce_mrcc_jacobi_t2.F... Compiling tce_mrcc_gacp.F... Compiling tce_mrcc_daxfile.F... +Compiling tce_mrcc_diis_tidy.F... +Compiling tce_jacobi_sub_t1.F... +tce_mrcc_tile.F:180:50: + + 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_jacobi_sub_t2.F... +Compiling tce_mrcc_c1.F... +Compiling tce_mrcc_c1_offset.F... +Compiling tce_mrcc_c2.F... +Compiling tce_mrcc_c2_offset.F... +Compiling tce_mrcc_mul_1.F... +Compiling tce_mrcc_mul_2.F... +Compiling tce_mrcc_diis_save.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -90245,22 +90192,10 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling tce_mrcc_diis_tidy.F... -tce_mrcc_tile.F:180:50: - - 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_jacobi_sub_t1.F... -Compiling tce_jacobi_sub_t2.F... -Compiling tce_mrcc_c1.F... -Compiling tce_mrcc_c1_offset.F... -Compiling tce_mrcc_c2.F... -Compiling tce_mrcc_c2_offset.F... -Compiling tce_mrcc_mul_1.F... +Compiling tce_mrcc_diis_new.F... +Compiling tce_mrcc_create_cas1.F... +Compiling atpart_nalength_mrcc.F... +Compiling new_ga4ind_N5uhf_mrcc_lm2.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -90277,12 +90212,6 @@ 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_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... tce_mrcc_create_cas1.F:109:14: 109 | if(k.le.(id+ia)) iacounts(k) = 1 @@ -90313,6 +90242,10 @@ 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' tce_mrcc_tile.F:671:72: 671 | oatiles(1)=nblocks_a @@ -90323,10 +90256,6 @@ 45 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' -Making all in ccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' 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... @@ -90481,12 +90410,12 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/mm' Compiling mm_input.F... Compiling mm_data.F... -Compiling mm_coords.F... Compiling mm_vdw.F... Compiling mm_bond.F... +Compiling mm_coords.F... +Compiling mm_link.F... Compiling mm_bond_coords.F... Compiling mm_geom.F... -Compiling mm_link.F... Compiling mm_vdw_coords.F... Compiling mm_bq.F... Compiling mm_neb.F... @@ -90814,6 +90743,28 @@ Compiling dimqm_energy.F... Compiling dimqm_printDipole.F... Compiling dimqm_Dens2Dipoles.F... +Compiling dimqm_indDipoles.F... +Compiling dimqm_printAtoms.F... +Compiling dimqm_addop.F... +Compiling dimqm_lclfld.F... +Compiling seeded_qmr_real.F... +Compiling qmr_seed_real.F... +Compiling seeded_qmr_real_augment.F... +Compiling dimqm_tidy.F... +Compiling qmr_seed_complex.F... +Compiling seeded_qmr_complex.F... +Compiling dimqm_broadcast.F... +Compiling CubicSpline.F... +Compiling dim_fock_xc.F... +Compiling dim_getv.F... +Compiling dim_tabcd.F... +Compiling dim_eval_fnl.F... +Compiling dim_grid_quadv0.F... +Compiling dim_grid_quadv0a.F... +Compiling dim_grid_quadv0b.F... +Compiling dimqm_seeding.F... +Compiling dimqm_rohf.F... +Compiling dimqm_util.F... matvecReal.F:59:62: 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -90821,30 +90772,14 @@ 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -dimqm_prep.F:238:33: +qmr_seed_real.F:188:37: - 235 | $ mt_int, 1, iexp)) - | 2 + 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) + | 2 ...... - 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) - | 1 + 188 | $ mt_dbl, 1,sinn)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dimqm_prep.F:68:63: - - 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) - | 1 -...... - 235 | $ mt_int, 1, iexp)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_prep.F:174:52: - - 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) - | 2 -...... - 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). dimpar_input.F:265:38: 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) @@ -90853,6 +90788,70 @@ 265 | $ mt_int, 1, iexp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +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_printAtoms.F:39:59: + + 37 | $ elements)) + | 2 + 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) + 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). +Compiling dimqm_addop_uhf.F... +dimqm_printAtomicDipoles.F:63:23: + + 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) + | 2 +...... + 63 | $ elements)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(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)). +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_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_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -90887,89 +90886,54 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -matvecComplex.F:63:62: - - 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -dimqm_input.F:159:55: +dimqm_prep.F:238:33: - 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 + 235 | $ mt_int, 1, iexp)) + | 2 ...... - 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dimqm_printAtomicDipoles.F:63:23: + 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: - 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 2 + 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) + | 1 ...... - 63 | $ elements)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). -qmr_complex.F:215:41: + 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: - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 + 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) + | 2 ...... - 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 + 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_indDipoles.F... -Compiling dimqm_printAtoms.F... -Compiling dimqm_addop.F... -Compiling dimqm_lclfld.F... -Compiling seeded_qmr_real.F... -Compiling qmr_seed_real.F... -Compiling seeded_qmr_real_augment.F... -Compiling dimqm_tidy.F... -Compiling qmr_seed_complex.F... -Compiling seeded_qmr_complex.F... -Compiling dimqm_broadcast.F... -Compiling CubicSpline.F... -Compiling dim_fock_xc.F... -Compiling dim_getv.F... -Compiling dim_tabcd.F... -Compiling dim_eval_fnl.F... -Compiling dim_grid_quadv0.F... -Compiling dim_grid_quadv0a.F... -Compiling dim_grid_quadv0b.F... -Compiling dimqm_seeding.F... -dimqm_printAtoms.F:39:59: - - 37 | $ elements)) - | 2 - 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) - 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). -qmr_seed_real.F:188:37: +dimqm_broadcast.F:33:32: - 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) - | 2 + 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) + | 2 ...... - 188 | $ mt_dbl, 1,sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -seeded_qmr_real_augment.F:130:62: + 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)). +dimqm_input.F:159:55: - 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) - | 2 + 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 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: + 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)). +seeded_qmr_real.F:121:38: - 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) - | 2 + 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) + | 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)). + 121 | $ mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -91026,22 +90990,6 @@ 599 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -qmr_seed_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_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -91050,6 +90998,14 @@ 128 | $ mt_dcpl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/INTEGER(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)). seeded_qmr_complex.F:155:34: 154 | call ga_brdcst(msg_dimqm, sinn, mdtob(2), 0) @@ -91065,30 +91021,6 @@ 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -dimqm_lclfld.F:199:21: - - 81 | call ga_zero(g_dipel_i) - | 2 -...... - 199 | call ga_zero(g_dim_r) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_broadcast.F:33:32: - - 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) - | 2 -...... - 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -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)). dim_grid_quadv0.F:279:24: 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) @@ -91102,17 +91034,14 @@ 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) | 1 Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) -Compiling dimqm_rohf.F... -Compiling dimqm_util.F... -Compiling dimqm_addop_uhf.F... -dimqm_util.F:73:57: +dimqm_lclfld.F:199:21: - 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 + 81 | call ga_zero(g_dipel_i) + | 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)). + 199 | call ga_zero(g_dim_r) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_rohf.F:136:59: 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) @@ -91249,6 +91178,14 @@ Compiling gw_analytic_newton.F... Compiling gw_analytic_graph.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/gwmol' +gw_defaults.F:29:46: + + 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. + | 2 +...... + 29 | & rtdb_put(rtdb,'gw:eviter',mt_int,1,4).and. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). gw_input.F:64:54: 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) @@ -91289,14 +91226,6 @@ 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) -gw_defaults.F:29:46: - - 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. - | 2 -...... - 29 | & rtdb_put(rtdb,'gw:eviter',mt_int,1,4).and. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). gw_analytic_graph.F:141:32: 128 | call ga_brdcst(1038,converged,logs,0) @@ -91305,13 +91234,6 @@ 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gw_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_newton.F:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -91327,14 +91249,6 @@ 173 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -gw_analytic_newton.F:204:32: - - 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 204 | call ga_brdcst(1038,lvars,2*logs,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). gw_cdgw_graph.F:200:32: 182 | call ga_brdcst(1038,lvars,2*logs,0) @@ -91343,6 +91257,21 @@ 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +gw_analytic_newton.F:104:28: + + 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 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) + | 2 +...... + 204 | call ga_brdcst(1038,lvars,2*logs,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). gw_init.F:83:56: 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) @@ -91366,12 +91295,12 @@ 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_minres.F... -Compiling gw_cdgw_buildiw.F... -Compiling gw_analytic_rpa.F... Compiling gw_cdgw_buildrn_graph.F... +Compiling gw_cdgw_buildiw.F... Compiling gw_cdgw_buildin_graph.F... Compiling gw_cdgw_buildpi.F... Compiling gw_cdgw_buildrn_minres.F... @@ -91480,8 +91409,8 @@ GNUmakefile:27: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' Compiling yscal.F... -Compiling ydot.F... Compiling ycopy.F... +Compiling ydot.F... Compiling ygemm.F... Compiling ygemv.F... Compiling iyamax.F... @@ -95183,7 +95112,7 @@ 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.1017780 +Could not open file: tce_mrcc_sublock.F.1453544 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 @@ -95870,7 +95799,7 @@ copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX64/nwchem) with 1 processors - verifying output ... R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, [0] ARMCI Warning: Freed 1 leaked allocations + verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/geom_zmatrix/geom_zmatrix @@ -96240,8 +96169,6 @@ create-stamp debian/debhelper-build-stamp fakeroot debian/rules binary dh binary --with python3 -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! dh_testroot dh_prep dh_installdirs @@ -96276,11 +96203,11 @@ make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.3' dh_md5sums dh_builddeb +dpkg-deb: building package 'nwchem' in '../nwchem_7.2.3-7_all.deb'. dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_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-mpich' in '../nwchem-mpich_7.2.3-7_amd64.deb'. -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-mpich-dbgsym' in '../nwchem-mpich-dbgsym_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 @@ -96289,12 +96216,14 @@ 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/2175952/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/2175952/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/1479143 and its subdirectories -I: Current time: Thu Jan 2 00:13:07 -12 2025 -I: pbuilder-time-stamp: 1735819987 +I: removing directory /srv/workspace/pbuilder/2175952 and its subdirectories +I: Current time: Thu Feb 5 12:18:20 +14 2026 +I: pbuilder-time-stamp: 1770243500