Diff of the two buildlogs: -- --- b1/build.log 2025-01-02 10:17:22.940550545 +0000 +++ b2/build.log 2025-01-02 14:56:23.225842604 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Wed Jan 1 17:25:51 -12 2025 -I: pbuilder-time-stamp: 1735795551 +I: Current time: Thu Feb 5 06:40:42 +14 2026 +I: pbuilder-time-stamp: 1770223242 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/3710333/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/638603/tmp/hooks/D01_modify_environment starting +debug: Running on codethink03-arm64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Feb 4 16:44 /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/638603/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/638603/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='arm64' - DEBIAN_FRONTEND='noninteractive' + 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]="aarch64-unknown-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=arm64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='arm64' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - INVOCATION_ID='7ae3037c9dbb419da0c08c17aa96c8e9' - 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='3710333' - PS1='# ' - PS2='> ' + INVOCATION_ID=d2ae59d9dab8413eb7a5ddf41636dcbf + LANG=C + LANGUAGE=nl_BE:nl + LC_ALL=C + MACHTYPE=aarch64-unknown-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=638603 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.czNO1hGZ/pbuilderrc_Wc1R --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.czNO1hGZ/b1 --logfile b1/build.log nwchem_7.2.3-7.dsc' - SUDO_GID='109' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://192.168.101.4:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.czNO1hGZ/pbuilderrc_c0pD --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.czNO1hGZ/b2 --logfile b2/build.log nwchem_7.2.3-7.dsc' + SUDO_GID=109 + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://192.168.101.4:3128 I: uname -a - Linux codethink04-arm64 6.1.0-28-cloud-arm64 #1 SMP Debian 6.1.119-1 (2024-11-22) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-28-cloud-arm64 #1 SMP Debian 6.1.119-1 (2024-11-22) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/3710333/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Nov 22 2024 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/638603/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -334,7 +366,7 @@ Get: 181 http://deb.debian.org/debian trixie/main arm64 python3.12-dev arm64 3.12.8-3 [505 kB] Get: 182 http://deb.debian.org/debian trixie/main arm64 python3-dev arm64 3.12.8-1 [26.1 kB] Get: 183 http://deb.debian.org/debian trixie/main arm64 libscalapack-mpich-dev arm64 2.2.1-7+b1 [11.3 kB] -Fetched 150 MB in 2s (89.8 MB/s) +Fetched 150 MB in 1s (107 MB/s) Preconfiguring packages ... Selecting previously unselected package libpython3.12-minimal:arm64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 20080 files and directories currently installed.) @@ -927,8 +959,8 @@ Setting up tzdata (2024b-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Thu Jan 2 05:28:20 UTC 2025. -Universal Time is now: Thu Jan 2 05:28:20 UTC 2025. +Local time is now: Wed Feb 4 16:45:18 UTC 2026. +Universal Time is now: Wed Feb 4 16:45:18 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -1123,7 +1155,11 @@ 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/638603/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/638603/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 @@ -1147,24 +1183,24 @@ `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 "# 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/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "# Request modules from user: pnnl" >> nwchem_config.h echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h cat util_module_avail_F.end >> ../util/util_module_avail.F echo corresponding to these libraries: >> NWCHEM_CONFIG -echo "CONFIG_LIBS = " >> nwchem_config.h +echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG +echo "CONFIG_LIBS = " >> nwchem_config.h echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG @@ -1215,7 +1251,6 @@ Making realclean in geom make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/geom' /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-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/geom' @@ -1412,9 +1447,6 @@ 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! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f *.o rm -f mxbrod.f rm -f mxcombv1.f @@ -1423,7 +1455,6 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/peigs/comm' (cd ./ctof; make clean) make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/peigs/ctof' -libfakeroot internal error: payload not recognized! rm -f *.o make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/peigs/ctof' rm -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libpeigs.a @@ -1451,7 +1482,6 @@ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libbq.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/bq' -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/libbq.a ] ; then \ echo bq_input.o bq_data.o bq_rtdb.o bq_main.o bq_force.o bq_checksum.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libbq.a ; \ @@ -2678,7 +2708,6 @@ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libstepper.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/stepper' -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/libstepper.a ] ; then \ echo stpr_cheker.o stpr_chkhess.o stpr_clnstp.o stpr_cneed.o stpr_cross.o stpr_driver.o stpr_fndmde.o stpr_formup.o stpr_gmass.o stpr_hesupd.o stpr_hmass.o stpr_inihes.o stpr_face.o stpr_locate.o stpr_matout.o stpr_mgeom.o stpr_mkstep.o stpr_mktri.o stpr_output.o stpr_place.o stpr_pmat.o stpr_prntpd.o stpr_projec.o stpr_putbck.o stpr_readsq.o stpr_save.o stpr_setmass.o stpr_stepcor.o stpr_stepper.o stpr_sumstc.o stpr_tprntd.o stpr_uprcase.o stpr_wlkchk.o stpr_wrtsq.o stpr_walk.o stpr_datestp.o distang.o stpr_gh_at.o stpr_gen_aux.o stpr_filenames.o stepper_inp.o stpr_partit.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libstepper.a ; \ @@ -2691,7 +2720,6 @@ 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/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-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 @@ -2865,7 +2893,6 @@ 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! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-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 @@ -3047,7 +3074,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/hessian' Making realclean in selci make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/selci' -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-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/libselci.a make clean @@ -3112,7 +3138,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/qhop' Making realclean in property make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/property' -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I../nwdft/include -I../ddscf -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-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/libproperty.a make clean @@ -3574,7 +3599,6 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/nwpwlib/thermostats' Making realclean in MetaDynamics make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/nwpwlib/MetaDynamics' -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwpwlib.a make clean make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/nwpwlib/MetaDynamics' @@ -4642,7 +4666,6 @@ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libpspw.a make clean make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/pspw/lcao' -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/libpspw.a ] ; then \ echo lcao_wvfnc.o wvfnc_new_lcao_density.o lcao_write_matrix.o lcao_generate_smatrix.o lcao_generate_kematrix.o lcao_generate_vlmatrix.o lcao_generate_vnlmatrix.o lcao_generate_vhxcmatrix.o lcao_init_dn.o lcao_new_dn.o lcao_make_psi.o lcao_write_psi.o lcaov1.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libpspw.a ; \ @@ -4880,7 +4903,6 @@ make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/pspw/qmmm/pspw_LJ' Making clean in pspw_Q make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/pspw/qmmm/pspw_Q' -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/libpspw.a ] ; then \ echo pspw_Q.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libpspw.a ; \ @@ -5813,7 +5835,6 @@ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libband.a make clean make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/band/lib/Grsm_list' -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_Grsm_list.o band_lmbfgs.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libband.a ; \ @@ -7753,7 +7774,6 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/python' /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/include/python3.12 -I/usr/include/python3.12 -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-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/libnwpython.a -libfakeroot internal error: payload not recognized! make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/python' rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -7785,8 +7805,6 @@ Making realclean in nwmd make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwmd' /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-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/libnwmd.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwmd' @@ -7802,7 +7820,6 @@ 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! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-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 @@ -7835,7 +7852,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/space' Making realclean in drdy make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/drdy' -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-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/libdrdy.a make clean @@ -9127,10 +9143,7 @@ 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/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-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/libmm.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/mm' @@ -9420,19 +9433,13 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F -cp util_module_avail_F.begin ../util/util_module_avail.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> nwchem_config.h -for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ - echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ - done echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG -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 @@ -9440,9 +9447,15 @@ 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 +cp util_module_avail_F.begin ../util/util_module_avail.F echo The following directories are excluded from the build: >> NWCHEM_CONFIG +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> 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 and these routines will be replaced by stubs: >> NWCHEM_CONFIG +cat util_module_avail_F.end >> ../util/util_module_avail.F echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest 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/build-openmpi/src/config' @@ -9456,20 +9469,14 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F -cp util_module_avail_F.begin ../util/util_module_avail.F +echo "# Request modules from user: pnnl" >> nwchem_config.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 "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ - echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ - done echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h -cat util_module_avail_F.end >> ../util/util_module_avail.F echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG @@ -9481,6 +9488,12 @@ echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest 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 +cp util_module_avail_F.begin ../util/util_module_avail.F +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done +cat util_module_avail_F.end >> ../util/util_module_avail.F make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/config' make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src' make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src' @@ -9495,10 +9508,10 @@ ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 test -d /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64 -Making libraries in include -make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/include' test -d /build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64 +Making libraries in include ./util/util_nwchem_version.bash +make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/include' for dir in include basis geom inp input pstat rtdb task symmetry util peigs perfm bq cons NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol 64to32blas; do \ echo Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-openmpi/src/$dir ; \ (cd /build/reproducible-path/nwchem-7.2.3/build-openmpi/src/$dir; make SKIP_COMPILERS=1 include_stamp) ; \ @@ -10973,11 +10986,13 @@ Making libraries in basis make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/basis' Compiling basis.F... -Compiling bas_input.F... Compiling bas_contrib.F... +Compiling bas_input.F... Compiling bas_checksum.F... Compiling basisP.F... +Compiling bas_blasP.F... Compiling bas_blas.F... +Compiling bas_vec_info.F... bas_checksum.F:45:43: 44 | call checksum_update(ltob, bas_spherical(basis)) @@ -10985,18 +11000,6 @@ 45 | call checksum_update(itob*ndbs_head, infbs_head(1,basis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling bas_blasP.F... -Compiling bas_vec_info.F... -basisP.F:427:72: - - 427 | end - | ^ -Warning: '__result_nbf_from_ucont' may be used uninitialized [-Wmaybe-uninitialized] -basisP.F:380:37: - - 380 | integer function nbf_from_ucont(ucont,basisin) - | ^ -note: '__result_nbf_from_ucont' was declared here basis.F:2081:62: 2057 | status = status .and. rtdb_put(rtdb,tmp,mt_int,1,ntagsin) @@ -11013,6 +11016,16 @@ 2722 | if (rtdb_get(rtdb, 'basis:nbasis', MT_INT, 1, nbasis_rtdb)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +basisP.F:427:72: + + 427 | end + | ^ +Warning: '__result_nbf_from_ucont' may be used uninitialized [-Wmaybe-uninitialized] +basisP.F:380:37: + + 380 | integer function nbf_from_ucont(ucont,basisin) + | ^ +note: '__result_nbf_from_ucont' was declared here make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/basis' 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 basis.o bas_input.o bas_contrib.o bas_checksum.o basisP.o bas_blas.o bas_blasP.o bas_vec_info.o @@ -11033,8 +11046,6 @@ Compiling geom_checksum.F... Compiling geom_print_ecce.F... Compiling geom_freeze.F... -Compiling geom_fragment.F... -Compiling geom_getsym.F... geom_numcore.F:107:51: 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then @@ -11051,6 +11062,8 @@ 112 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling geom_fragment.F... +Compiling geom_getsym.F... geom_freeze.F:54:49: 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then @@ -11059,6 +11072,7 @@ 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/geom' geom_getsym.F:87:16: 87 | if (ncenter_before_auto .gt. ncenter) call errquit @@ -11069,7 +11083,6 @@ 27 | integer ncenter_before_auto | ^ note: 'ncenter_before_auto' was declared here -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/geom' geom_input.F:361:57: 249 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) @@ -11155,6 +11168,22 @@ 4058 | logical function geom_lst_get_coord(x,y,z,n,irc) | ^ note: '__result_geom_lst_get_coord' was declared here +Compiling geom_hnd.F... +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)). geom_input.F:2866:72: 2866 | gamma = sign(gamma,aijkl) @@ -11225,22 +11254,6 @@ 6955 | double precision err1, xmax, xmax1 | ^ note: 'xmax1' was declared here -Compiling geom_hnd.F... -geom_hnd.F:4628:12: - - 4627 | 120 DO 260 NR=1,N2 - | 2 - 4628 | IK=IA(NR+1)+NR - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -geom_hnd.F:5062:40: - - 5062 | 20 if (parallel) call ga_brdcst(323, status, - | 1 -...... - 5141 | if (parallel) call ga_brdcst(32, a, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/geom' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/geom' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.lock @@ -11306,14 +11319,7 @@ Compiling input_set.F... Compiling input_title.F... Compiling get_inp_file.F... -input_mem.F:66:33: - - 63 | call brdcst(Msg_HeapMem, heap_size, mitob1, 0) - | 2 -...... - 66 | call brdcst(Msg_StkMem, overify, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling memory_def.F... input_set.F:173:12: 170 | $ int_mb(i_values)) @@ -11322,7 +11328,14 @@ 173 | $ dbl_mb(i_values)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling memory_def.F... +input_mem.F:66:33: + + 63 | call brdcst(Msg_HeapMem, heap_size, mitob1, 0) + | 2 +...... + 66 | call brdcst(Msg_StkMem, overify, mitob1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling speech_input.F... input_set.F:153:21: @@ -11365,12 +11378,15 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb' Making all in hdbm make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' Compiling rtdb_f2c.c... Compiling rtdb.c... Compiling rtdb_seq.c... Compiling context.c... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' 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; @@ -11390,9 +11406,6 @@ | | | | int Integer {aka long int} | %ld -context.c:135:13: warning: 'context_print' defined but not used [-Wunused-function] - 135 | static void context_print() - | ^~~~~~~~~~~~~ rtdb_seq.c: At top level: rtdb_seq.c:1192:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] 1192 | char* fname) @@ -11467,8 +11480,9 @@ Compiling task_optimize.F... Compiling task_freq.F... Compiling task_hessian.F... -Compiling task_dynamics.F... Compiling task_thermo.F... +Compiling task_dynamics.F... +Compiling task_et.F... task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -11477,7 +11491,6 @@ 284 | if (.not.rtdb_get(rtdb,'dft:which_mp2',mt_int,1,which_mp2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling task_et.F... task_energy.F:68:57: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11510,6 +11523,8 @@ 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling task_save_state.F... +Compiling task.F... task_freq.F:131:58: 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11518,23 +11533,16 @@ 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_gradient.F:560:50: +task_thermo.F:80:61: - 320 | $ numerical)) numerical = .false. - | 2 + 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) - | 1 + 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_gradient.F:66:57: - - 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling task_save_state.F... +Compiling task_input.F... +Compiling task_shell_input.F... task_dynamics.F:94:61: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11543,15 +11551,6 @@ 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_thermo.F:80:61: - - 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task.F... task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -11568,16 +11567,22 @@ 247 | if (.not.rtdb_put(rtdb,'xtb:verb',mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling task_input.F... -task_et.F:46:57: +task_gradient.F:560:50: - 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) - | 2 + 320 | $ numerical)) numerical = .false. + | 2 ...... - 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) + 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_gradient.F:66:57: + + 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 1 +...... + 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling task_shell_input.F... task_hessian.F:302:72: 302 | end @@ -11588,9 +11593,14 @@ 166 | logical status, ignore, numerical, analytic | ^ note: 'status' was declared here -Compiling task_num_grad.F... -Compiling task_vscf.F... -Compiling task_property.F... +task_et.F:46:57: + + 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) + | 2 +...... + 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_optimize.F:160:63: 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11599,7 +11609,6 @@ 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling task_dntmc.F... task.F:180:50: 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) @@ -11608,8 +11617,13 @@ 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling task_num_grad.F... +Compiling task_vscf.F... +Compiling task_property.F... +Compiling task_dntmc.F... Compiling task_bsse.F... Compiling task_jefftce.F... +Compiling task_ncc.F... task_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) @@ -11618,6 +11632,14 @@ 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_dntmc.F:77:61: + + 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_vscf.F:156:58: 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11626,6 +11648,7 @@ 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling task_rfcf.F... task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -11642,16 +11665,6 @@ 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_dntmc.F:77:61: - - 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_ncc.F... -Compiling task_rfcf.F... Compiling task_gwmol.F... task_rfcf.F:117:61: @@ -11743,6 +11756,9 @@ Compiling ludcmp.F... Compiling mprint.f... Compiling opprint.f... +Compiling sym_put_geom.F... +Compiling spgen.F... +Compiling sym_map.F... gensym_extra.F:59:10: 59 | if (lgth.gt.0) then @@ -11753,25 +11769,22 @@ 32 | integer iop,lgth,unitf,print_level,i,j | ^ note: 'lgth' was declared here -Compiling sym_put_geom.F... -Compiling spgen.F... -Compiling sym_map.F... Compiling sym_nwc.F... +Compiling sym_apply_op.F... +Compiling sym_get_cart.F... +Compiling sym_grp_name.F... +Compiling sym_ap_cart.F... +Compiling sym_cent_map.F... sym_vec_sym.F:99:36: 99 | integer isphcart, i_nbf_per_sh | ^ Warning: 'i_nbf_per_sh' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sym_apply_op.F... -Compiling sym_get_cart.F... gensym.f:314:13: 314 | isym=nops*3 | ^ Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sym_grp_name.F... -Compiling sym_ap_cart.F... -Compiling sym_cent_map.F... Compiling sym_num_ops.F... Compiling sym_ops_get.F... Compiling sym_op_get.F... @@ -11787,6 +11800,12 @@ Compiling sym_op_type.F... Compiling sym_char_tab.F... Compiling sym_pr_ctab.F... +Compiling sym_inv_op.F... +Compiling sym_mo_adapt.F... +Compiling sym_g_sym.F... +Compiling wrcell.F... +Compiling dctr.f... +Compiling sym_irrepname.F... sym_bs_irrep.F:165:72: 165 | n = n + nbf_per_ir(ir) @@ -11797,12 +11816,6 @@ 25 | integer class, op, ir, itrace, i | ^ note: 'itrace' was declared here -Compiling sym_inv_op.F... -Compiling sym_mo_adapt.F... -Compiling sym_g_sym.F... -Compiling wrcell.F... -Compiling dctr.f... -Compiling sym_irrepname.F... Compiling sym_abelian.F... Compiling sym_mol.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/symmetry' @@ -11834,8 +11847,8 @@ Compiling print_center.F... Compiling util_flush.F... Compiling util_sgroup.F... -Compiling util_date.c... Compiling util_host.c... +Compiling util_date.c... Compiling input_echo.F... Compiling util_transpose.F... Compiling ga_iter_diag.F... @@ -11845,6 +11858,7 @@ Compiling line_search.F... Compiling ga_orth_vec.F... Compiling ga_ran_fill.F... +Compiling ga_mix.F... ga_iter_diag.F:377:72: 377 | end @@ -11855,9 +11869,9 @@ 83 | logical converged | ^ note: 'converged' was declared here -Compiling ga_mix.F... Compiling ga_list.F... Compiling ga_it_proj.F... +Compiling ga_screen.F... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -11866,7 +11880,6 @@ 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... util_sgroup.F:168:54: 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) @@ -11880,8 +11893,17 @@ Compiling seq_output.F... Compiling ga_mat2col.F... Compiling util_ch_brd.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 two_ind_trn.F... Compiling util_pname.F... +Compiling sread.F... +Compiling swrite.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -11890,15 +11912,8 @@ 35 | if (ls .gt. 0) call ga_brdcst(type, c, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling sread.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 swrite.F... +Compiling banner.f... +Compiling util_print.F... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -11907,8 +11922,6 @@ 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -Compiling banner.f... -Compiling util_print.F... Compiling util_module_avail.F... cp util_v_stub.F util_version.F Compiling util_nwchem_version.F... @@ -11920,6 +11933,10 @@ Compiling int_2c_ga.F... Compiling ma_solve.F... Compiling ga_local_mdot.F... +Compiling util_cpusec.F... +Compiling util_wallsec.F... +Compiling gather.f... +Compiling scatter.f... mk_fit_xf.F:95:10: 95 | If (Type .eq. 1) then @@ -11940,10 +11957,6 @@ 61 | Logical Status, DoSplit | ^ note: 'dosplit' was declared here -Compiling util_cpusec.F... -Compiling util_wallsec.F... -Compiling gather.f... -Compiling scatter.f... Compiling ga_trace_dg.F... Compiling lcopy.f... ga_local_mdot.F:148:36: @@ -11973,16 +11986,8 @@ Compiling util_file_unlink.c... Compiling util_system.c... Compiling util_sleep.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_rtdb_state.F... Compiling ecce_print.c... -Compiling util_random.F... util_system.c: In function 'util_system_': util_system.c:40:16: warning: unused variable 'Siginit' [-Wunused-variable] 40 | void (*Siginit)(); @@ -11990,6 +11995,14 @@ util_system.c:39:9: warning: unused variable 'i' [-Wunused-variable] 39 | int i; | ^ +util_file_copy.c: In function 'util_file_parallel_copy': +Compiling util_random.F... +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_job.F... Compiling util_getenv.F... Compiling util_getarg.F... @@ -12008,7 +12021,14 @@ Compiling movecs_ecce.F... Compiling get_density.F... Compiling moeig_read.F... -Compiling util_debug.c... +movecs_ecce.F:122:38: + + 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) + | 2 + 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) + 122 | call ecce_print1(csym, mt_int, sym, nmo) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -12017,6 +12037,7 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling util_debug.c... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -12025,6 +12046,14 @@ 118 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +bgj.F:399:60: + + 69 | & 1, itype)) then + | 2 +...... + 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). util_md.F:184:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -12049,33 +12078,12 @@ 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling util_erf.F... nw_inp_from_file.F:46:72: 46 | end | ^ Warning: '__result_nw_inp_from_characte' may be used uninitialized [-Wmaybe-uninitialized] -nw_inp_from_file.F:1:44: - - 1 | logical function nw_inp_from_character(rtdb, string) - | ^ -note: '__result_nw_inp_from_characte' was declared here -movecs_ecce.F:122:38: - - 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) - | 2 - 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) - 122 | call ecce_print1(csym, mt_int, sym, nmo) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -bgj.F:399:60: - - 69 | & 1, itype)) then - | 2 -...... - 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling util_erf.F... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -12085,6 +12093,11 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling util_cflush.c... +nw_inp_from_file.F:1:44: + + 1 | logical function nw_inp_from_character(rtdb, string) + | ^ +note: '__result_nw_inp_from_characte' was declared here Compiling util_ascii_plot.F... Compiling util_length_scale.F... Compiling ga_it2.F... @@ -12092,6 +12105,8 @@ Compiling ma_print.F... Compiling freeze_input.F... Compiling ga_extra.F... +Compiling util_test.F... +Compiling util_ga_test.F... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -12100,13 +12115,8 @@ 83 | if(.not. rtdb_put(rtdb, key, mt_int, 1, num_elem)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling util_test.F... -Compiling util_ga_test.F... -Compiling util_patch_test.F... Compiling util.c... -Compiling util_ndim_test.F... -Compiling util_perf_test.F... -Compiling util_test_lu.F... +Compiling util_patch_test.F... ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -12187,6 +12197,10 @@ 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_ndim_test.F... +Compiling util_perf_test.F... +Compiling util_test_lu.F... +Compiling util_test_eig.F... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -12251,7 +12265,6 @@ 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling util_test_eig.F... ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) @@ -12269,6 +12282,9 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling util_dra_test.F... +Compiling util_eaf_test.F... +Compiling util_sf_test.F... +Compiling ga_lkain_2cpl3.F... util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -12341,7 +12357,6 @@ 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -Compiling util_eaf_test.F... util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) @@ -12366,8 +12381,15 @@ 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_sf_test.F... -Compiling ga_lkain_2cpl3.F... +Compiling util_io.F... +ga_lkain_2cpl3.F:111:34: + + 95 | & converge_precond)) + | 2 +...... + 111 | & acc)) acc = 1d-4*tol + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -12376,6 +12398,14 @@ 371 | ierr = eaf_write(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +ga_lkain_2cpl3.F: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) util_eaf_test.F:371:38: 191 | $ buf(1), buf_sz)) @@ -12400,24 +12430,6 @@ 387 | ierr = eaf_read(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling util_io.F... -Compiling util_xyz.F... -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) @@ -12434,6 +12446,7 @@ 1301 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling util_xyz.F... Compiling util_ma.F... Compiling util_mpinap.c... Compiling ga_lkain_2cpl3_ext.F... @@ -12444,13 +12457,15 @@ Compiling util_units.F... Compiling util_align.F... Compiling util_intrsc2008.F... -Compiling util_fadvise.c... ./util_scalapack_info.bash +Compiling util_fadvise.c... Compiling ga_conjg.F... Compiling nwmolden.F... Compiling ao_1prdm_read.F... Compiling ao_1prdm_write.F... Compiling util_strips.F... +Compiling util_poltensor.F... +Compiling util_mygop.F... ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then @@ -12461,8 +12476,6 @@ 602 | logical debug1 | ^ note: 'debug1' was declared here -Compiling util_poltensor.F... -Compiling util_mygop.F... Compiling util_isnan.c... Compiling util_blasthreads.F... Compiling util_gpu_affinity.F... @@ -12555,8 +12568,8 @@ 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/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include > dependencies make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include > dependencies 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 echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a @@ -12583,11 +12596,14 @@ Compiling ga_it_orth.F... Compiling ga_orthog.F... Compiling idamin.f... -Compiling util_rsg.f... Compiling util_jacobi.F... +Compiling util_rsg.f... Compiling stpr_sjacobi.F... Compiling util_memcpy.c... Compiling ga_accback.c... +Compiling ga_asymmetr.c... +Compiling util_gnxtval.c... +Compiling nxtask.F... ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -12598,13 +12614,9 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^ note: 'rnorm_prev' was declared here -Compiling ga_asymmetr.c... -Compiling util_gnxtval.c... -Compiling nxtask.F... Compiling util_mirror.F... Compiling ga_copy_dz.F... Compiling dgami.f... -Compiling util_eri_cholesky.F... nxtask.F:125:72: 125 | end @@ -12615,15 +12627,10 @@ 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here +Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... Compiling util_sillysort.F... nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -Compiling util_talker.c... -Compiling icopy.f... -util_talker.c: In function 'util_talker_': -util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] - 23 | int sock = 0, valread; - | ^~~~~~~ util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -12632,8 +12639,14 @@ 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling util_talker.c... +Compiling icopy.f... Compiling dsum.f... Compiling dgefa.f... +util_talker.c: In function 'util_talker_': +util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] + 23 | int sock = 0, valread; + | ^~~~~~~ Compiling zsum.f... dgami.f:351:72: @@ -12694,8 +12707,21 @@ Compiling pscale.c... Compiling clustrxx5.c... Compiling clustrxx4.c... -clustrfix.c: In function 'clustrfix_': Compiling pstein4.c... +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]); | ~^ ~~~~~~~~~~~~~~~~ @@ -12736,7 +12762,6 @@ clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] 62 | static Integer clustr_check(c1, cn, imin, imax) | ^~~~~~~~~~~~ -Compiling pstein5.c... 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); @@ -12744,27 +12769,13 @@ | | | | int Integer {aka long int} | %ld -pscale.c: In function 'pscale_': -pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~~~ -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, - | ^~~~~ +Compiling pstein5.c... Compiling peigs_dlasq1.c... -Compiling b_ortho.c... +clustrxx4.c: In function 'clustrinv4_': 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 chol_bcst.c... -clustrxx4.c: In function 'clustrinv4_': clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 84 | DoublePrecision eps; | ^~~ @@ -12774,6 +12785,8 @@ clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 78 | Integer me, naproc, Zvec; | ^~~~~~ +Compiling b_ortho.c... +Compiling chol_bcst.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", @@ -12785,7 +12798,6 @@ | ~~ | | | Integer {aka long int} -Compiling choleski9.c... 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", | ~^ @@ -12846,8 +12858,8 @@ | ~~~~~~~ | | | Integer {aka long int} +Compiling choleski9.c... peigs_dlasq1.c: In function 'peigs_dlasq1': -Compiling ci_entry.c... 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 ); | ~^ ~~~~~ @@ -12875,8 +12887,14 @@ peigs_dlasq1.c:38:5: note: call to 'fclose' here 38 | fclose(file); | ^~~~~~~~~~~~ +Compiling ci_entry.c... Compiling conjug22.c... b_ortho.c: In function 'b_ortho': +chol_bcst.c: In function 'chol_pipe_bcast': +Compiling de_sym.c... +chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 97 | Integer *junk, k, isize; + | ^~~~~ 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", | ~^ @@ -12907,10 +12925,13 @@ | ~~ | | | Integer {aka long int} -chol_bcst.c: In function 'chol_pipe_bcast': -chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 97 | Integer *junk, k, isize; - | ^~~~~ +choleski9.c: In function 'sub_chol0': +choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~ +choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~~~ 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); @@ -12962,13 +12983,6 @@ | | | | 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; - | ^~~~~~ ci_entry.c: In function 'fil_mapvec_': ci_entry.c:396:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 396 | printf(" Peigs: fil_mapvec_ node %d : first argument is NULL \n", mxmynd_()); @@ -13081,7 +13095,6 @@ | | | | int Integer {aka long int} | %ld -Compiling de_sym.c... conjug22.c: In function 'lsl_conjugation2': conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; @@ -13089,15 +13102,16 @@ conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 94 | Integer i, me, nvecsA, nvecsB, linfo, id; | ^~~~~ -Compiling exit.c... de_sym.c: In function 'un_load': de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] 250 | Integer indx, jndx, j, k, icount; | ^~~~~~ +Compiling exit.c... Compiling exit2.c... Compiling forLL.c... -exit.c: In function 'g_exit2_': Compiling forLU.c... +Compiling gmax.c... +exit.c: In function 'g_exit2_': exit.c:78:35: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 78 | fprintf(stderr, "G_EXIT2: Node %d Error. A routine called g_exit2_, \n", me); | ~^ ~~ @@ -13111,6 +13125,19 @@ | int Integer {aka long int} | %ld exit.c: In function 'g_exit_': +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 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); | ~^ ~~ @@ -13129,23 +13156,10 @@ | | | | int Integer {aka long int} | %ld -Compiling gmax.c... -exit2.c: In function 'l_exit_': -exit2.c:61:39: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); - | ~^ ~~ - | | | - | 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 inverse.c... 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; @@ -13154,22 +13168,35 @@ inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] 225 | Integer length; | ^~~~~~ -Compiling mapdif1.c... -Compiling matmax.c... +mapdif.c: In function 'mapdif_': mapdif1.c: In function 'mapdif1_': mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 79 | Integer me; | ^~ -mapdif.c: In function 'mapdif_': mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 77 | Integer me; | ^~ +Compiling matmax.c... Compiling mdif2b.c... Compiling mdiff1.c... Compiling mdiff2.c... Compiling memreq.c... Compiling memreq_f.c... Compiling mgs5.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 mxm25.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); @@ -13213,26 +13240,13 @@ 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 mxm25.c... -memreq_f.c: In function 'fmemreq_': Compiling mxm5x.c... -memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld Compiling mxm88.c... Compiling mxm_ll1.c... Compiling onenorm.c... Compiling ortho.c... Compiling pdspev_c.c... +Compiling pdspevx.c... ortho.c: In function 'ortho': ortho.c:162:44: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", @@ -13264,7 +13278,6 @@ | ~~ | | | Integer {aka long int} -Compiling pdspevx.c... pdspev_c.c: In function 'pdspev': pdspev_c.c:287:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); @@ -13333,9 +13346,8 @@ pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, | ^~~~~ -Compiling pdspgv_c.c... pdspevx.c: In function 'pdspevx': -Compiling pdspgvx.c... +Compiling pdspgv_c.c... 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); | ~^ ~~ @@ -13372,7 +13384,6 @@ | ~~ | | | Integer {aka long int} -Compiling pdsptri.c... pdspevx.c:455:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -13421,7 +13432,6 @@ | | | | int Integer {aka long int} | %ld -Compiling peigs_cmod.f... pdspevx.c:937:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ @@ -13471,7 +13481,6 @@ 266 | nproc, itmp, | ^~~~~ pdspgv_c.c: In function 'pdspgv': -Compiling pipe_fut.c... 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", | ~^ @@ -13522,6 +13531,7 @@ | ~~ | | | Integer {aka long int} +Compiling pdspgvx.c... 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", | ~^ @@ -13547,7 +13557,11 @@ 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 pdsptri.c... +Compiling peigs_cmod.f... +Compiling pipe_fut.c... pdsptri.c: In function 'pdsptri': +Compiling pmmLSL.c... pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -13588,7 +13602,6 @@ | ~~~~~~ | | | Integer {aka long int} -Compiling pmmLSL.c... 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 ); | ~^ ~~ @@ -13613,11 +13626,6 @@ | | | | 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; - | ^~~~~ -Compiling pmmLUL.c... pdspgvx.c: In function 'pdspgvx': pdspgvx.c:422:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -13727,12 +13735,21 @@ | | | | int Integer {aka long int} | %ld +Compiling pmmLUL.c... Compiling pmmlsl2.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; | ^~~~~~ +pipe_fut.c: In function 'pipe_bcst_fut_col': +pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 85 | Integer *junk, *ptr, k, isize; + | ^~~~~ Compiling pxerbla.c... +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] @@ -13741,30 +13758,27 @@ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ -pmmLUL.c: In function 'pmmLUL': -pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; - | ^~~~~~ Compiling resid.c... pxerbla.c: In function 'pxerbla2_': +Compiling residual.c... 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 residual.c... Compiling sfnorm.c... Compiling shellsort.c... Compiling soluf.c... Compiling sonenorm.c... Compiling soort.c... +Compiling sort.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 sort.c... Compiling sorteig.c... +Compiling tred22.c... sort.c: In function 'G_count': sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] 43 | Integer i, j, *k; @@ -13773,21 +13787,10 @@ sorteig.c:61:27: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 61 | Integer me, naproc, nvecsZ, indx, jj, isaved, jlast, itmp, | ^~~~~~ -Compiling tred22.c... Compiling treesort3.c... Compiling tresid.c... -Compiling util.c... -Compiling xerbla.c... -treesort3.c: In function 'reduce_list3': -treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] - 109 | Integer *junk, k, num_indx; - | ^~~~ -Compiling mapchk.c... -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': +Compiling util.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); | ~^ ~~ @@ -13800,8 +13803,17 @@ | | | | int Integer {aka long int} | %ld +Compiling xerbla.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 mapchk.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 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++ ) @@ -13809,6 +13821,7 @@ 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... 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_()); @@ -13828,17 +13841,8 @@ | Integer {aka long int} Compiling reducemap.c... Compiling pstebz10.c... -Compiling pstebz11.c... -Compiling inv_it4.c... -pgexit.c: In function 'pgexit': -pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); - | ~^ ~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -Compiling inv_it5.c... pdiff.c: In function 'pdiff': +Compiling pstebz11.c... 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 ); | ~^ ~~ @@ -13865,34 +13869,17 @@ | ~~~~~~~~~ | | | Integer {aka long int} +Compiling inv_it4.c... +pgexit.c: In function 'pgexit': +pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); + | ~^ ~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +Compiling inv_it5.c... Compiling inv_it3.c... -inv_it4.c: In function 'inv_it4': -inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 78 | DoublePrecision xj, sep; - | ^~~ -inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] - 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; - | ^~~~~~ -inv_it5.c: In function 'inv_it5': -inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 72 | DoublePrecision xj, sep; - | ^~~ 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; @@ -13915,7 +13902,33 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ +pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 244 | DoublePrecision eps, tmp; + | ^~~ +pstebz10.c:229:24: warning: variable 'safemn' set but not used [-Wunused-but-set-variable] + 229 | DoublePrecision ulp, safemn, onenrm; + | ^~~~~~ +pstebz10.c:229:19: warning: variable 'ulp' set but not used [-Wunused-but-set-variable] + 229 | DoublePrecision ulp, safemn, onenrm; + | ^~~ +pstebz10.c:226:11: warning: variable 'j' set but not used [-Wunused-but-set-variable] + 226 | Integer j, i, i1split, jsplit, blksz; + | ^ +pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 225 | nproc, msize, maxinfo, *i_work, *proclist; + | ^~~~~ Compiling peigs_tldlfact.c... +inv_it4.c: In function 'inv_it4': +inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 78 | DoublePrecision xj, sep; + | ^~~ +inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] + 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; + | ^~~~~~ +inv_it5.c: In function 'inv_it5': +inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 72 | DoublePrecision xj, sep; + | ^~~ Compiling clustrf5.c... Compiling r_ritz.c... Compiling gdot.F... @@ -13923,6 +13936,18 @@ clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] 188 | DoublePrecision ortol, xj, sepfine; | ^~~~~ +pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] + 496 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz11.c:226:6: note: 'nhigh' was declared here + 226 | nhigh, numeig, irem, isize, ival, linfo, + | ^~~~~ +pstebz11.c:496:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] + 496 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz11.c:227:14: note: 'nlow' was declared here + 227 | iii, m, nlow, me, ncol, k, nn_procs, + | ^~~~ 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; @@ -13930,6 +13955,12 @@ r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; | ^~~~ +clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] + 451 | sep = xj - xjm; + | ~~~~^~~~~~~~~~ +clustrf5.c:187:19: note: 'xjm' was declared here + 187 | DoublePrecision xjm, eps1; + | ^~~ pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 512 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -13942,24 +13973,6 @@ pstebz10.c:224:13: note: 'nlow' was declared here 224 | iii, m, nlow, me, nn_procs, | ^~~~ -clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] - 451 | sep = xj - xjm; - | ~~~~^~~~~~~~~~ -clustrf5.c:187:19: note: 'xjm' was declared here - 187 | DoublePrecision xjm, eps1; - | ^~~ -pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] - 496 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz11.c:226:6: note: 'nhigh' was declared here - 226 | nhigh, numeig, irem, isize, ival, linfo, - | ^~~~~ -pstebz11.c:496:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] - 496 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz11.c:227:14: note: 'nlow' was declared here - 227 | iii, m, nlow, me, ncol, k, nn_procs, - | ^~~~ ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpeigs.a clustrfix.o mgscs.o pscale.o clustrxx5.o clustrxx4.o pstein4.o pstein5.o peigs_dlasq1.o b_ortho.o chol_bcst.o choleski9.o ci_entry.o conjug22.o de_sym.o exit.o exit2.o forLL.o forLU.o gmax.o inverse.o lu_mxm2.o mapdif.o mapdif1.o matmax.o mdif2b.o mdiff1.o mdiff2.o memreq.o memreq_f.o mgs5.o mxm25.o mxm5x.o mxm88.o mxm_ll1.o onenorm.o ortho.o pdspev_c.o pdspevx.o pdspgv_c.o pdspgvx.o pdsptri.o peigs_cmod.o pipe_fut.o pmmLSL.o pmmLUL.o pmmlsl2.o pxerbla.o qsort.o resid.o residual.o sfnorm.o shellsort.o soluf.o sonenorm.o soort.o sort.o sorteig.o tred22.o treesort3.o tresid.o util.o xerbla.o mapchk.o pdiff.o pgexit.o reducemap.o pstebz10.o pstebz11.o inv_it4.o inv_it5.o inv_it3.o peigs_tldlfact.o clustrf5.o r_ritz.o gdot.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpeigs.a make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/src/c' @@ -13989,21 +14002,11 @@ note: '__result_neblw2' was declared here Compiling pairup.f... Compiling xstop.f... -inverm.F:497:72: - - 497 | IC = ICD - | ^ -Warning: 'icd' may be used uninitialized [-Wmaybe-uninitialized] dstebz3.F:501:18: 501 | IF( GU.LT.WL ) THEN | ^ Warning: 'wl' may be used uninitialized [-Wmaybe-uninitialized] -inverm.F:422:22: - - 422 | INTEGER I,IC,ICD,IC0,IC1,IC2,MK1,MK2,MMAX - | ^ -note: 'icd' was declared here dstebz3.F:194:58: 194 | $ TMP1, TMP2, TNORM, ULP, WKILL, WL, WLU, WU, WUL @@ -14039,6 +14042,16 @@ 194 | $ TMP1, TMP2, TNORM, ULP, WKILL, WL, WLU, WU, WUL | ^ note: 'wul' was declared here +inverm.F:497:72: + + 497 | IC = ICD + | ^ +Warning: 'icd' may be used uninitialized [-Wmaybe-uninitialized] +inverm.F:422:22: + + 422 | INTEGER I,IC,ICD,IC0,IC1,IC2,MK1,MK2,MMAX + | ^ +note: 'icd' was declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/src/f77' (cd ./comm; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/comm' @@ -14074,8 +14087,9 @@ Compiling bortho_f.c... Compiling mxm25_f.c... Compiling mxm5x_f.c... -bortho_f.c: In function 'bortho_': Compiling mxm88_f.c... +Compiling onenorm_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", | ~^ @@ -14106,16 +14120,11 @@ | ~~ | | | Integer {aka long int} -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 resid_f.c... ortho_f.c: In function 'ortho_': -pdspev_f.c: In function 'pdspev_': -Compiling residual_f.c... 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", | ~^ @@ -14146,6 +14155,8 @@ | ~~ | | | Integer {aka long int} +Compiling pdspgvx_f.c... +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", | ~^ @@ -14172,9 +14183,21 @@ | | | | int Integer {aka long int} | %ld +Compiling resid_f.c... +Compiling residual_f.c... Compiling sonenorm_f.c... -Compiling tresid_f.c... pdspgv_f.c: In function 'pdspgv_': +pdspevx_f.c: In function 'pdspevx_': +pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 171 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} 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", | ~^ @@ -14185,6 +14208,16 @@ | ~~ | | | Integer {aka long int} +pdspevx_f.c:170:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 171 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} 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", | ~^ @@ -14195,14 +14228,20 @@ | ~~~~~~ | | | Integer {aka long int} +pdspevx_f.c:182:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 182 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspgv_f.c:172:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 172 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); | ~^ ~~ | | | | int Integer {aka long int} | %ld +Compiling tresid_f.c... pdspgvx_f.c: In function 'pdspgvx_': -pdspevx_f.c: In function 'pdspevx_': 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", | ~^ @@ -14230,32 +14269,6 @@ | int Integer {aka long int} | %ld Compiling choleski_f.c... -pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 171 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspevx_f.c:170:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 171 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspevx_f.c:182:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 182 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld Compiling inverse_f.c... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/ctof' rm -f libpeigs.a @@ -14399,6 +14412,9 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/api' Compiling cando_sp.F... Compiling exact_mem.F... +Compiling exactd_mem.F... +Compiling int_1cg.F... +Compiling int_1e3ov.F... cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -14406,14 +14422,12 @@ :11:0: note: this is the location of the previous definition -Compiling exactd_mem.F... -Compiling int_1cg.F... -Compiling int_1e3ov.F... Compiling int_1estv.F... Compiling int_2e2c.F... Compiling int_2e3c.F... Compiling int_acc.F... Compiling int_canon.F... +Compiling int_chk_init.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS @@ -14421,7 +14435,6 @@ :11:0: note: this is the location of the previous definition -Compiling int_chk_init.F... Compiling int_chk_sh.F... Compiling int_func_c.F... Compiling int_init.F... @@ -14430,18 +14443,11 @@ Compiling int_l1eh1.F... Compiling int_l1eke.F... Compiling int_l1eov.F... -exact_mem.F:71:54: - - 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) - | 2 -...... - 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling int_l1epe.F... Compiling int_l2e2c.F... Compiling int_l2e3c.F... Compiling int_lgen1e.F... +Compiling int_mem.F... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then @@ -14450,10 +14456,20 @@ 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling int_mem.F... Compiling int_mpolel.F... Compiling int_mpole.F... Compiling int_nint.F... +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_pgen1e.F... +Compiling int_projpole.F... +Compiling int_term.F... int_mpole.F:315:72: 315 | if (Li.eq.-1) i_gen = i_gen_save @@ -14474,13 +14490,8 @@ 103 | integer i_gen_save, j_gen_save | ^ note: 'j_gen_save' was declared here -Compiling int_pgen1e.F... -Compiling int_projpole.F... -Compiling int_term.F... Compiling intd_1eh1.F... Compiling intd_1eov.F... -Compiling intd_1eke.F... -Compiling int_1er.F... int_projpole.F:168:72: 168 | if (Li.eq.-1) i_gen = i_gen_save @@ -14491,13 +14502,14 @@ 88 | integer i_gen_save | ^ note: 'i_gen_save' was declared here +Compiling intd_1eke.F... +Compiling int_1er.F... Compiling intd_2e2c.F... Compiling intd_2e3c.F... Compiling intd_2e4c.F... Compiling intd_init.F... Compiling intd_1e3ov.F... Compiling intbd_init4c.F... -Compiling intbd_2e4c.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -14522,8 +14534,28 @@ 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 intbd_2e4c.F... Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... +Compiling intd_mpolel.F... +Compiling intdd_1eh1.F... +intbdd_2e4c.F:236:25: + + 236 | call ycopy (numint,eri,1,scr,1) + | 1 +...... + 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling intdd_1eov.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -14540,31 +14572,14 @@ 293 | call ycopy((3*nint_s),0.0d00,0, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intd_mpolel.F... -Compiling intdd_1eh1.F... -intd_init.F:368:50: - - 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) - | 2 -...... - 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling intdd_1eov.F... 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) Compiling intdd_2e4c.F... Compiling intdd_2e3c.F... Compiling intdd_init.F... Compiling intp_1eke.F... +Compiling intp_1epe.F... Compiling intp_1eov.F... +Compiling intp_2e2c.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -14573,11 +14588,11 @@ 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling intp_1epe.F... -Compiling intp_2e2c.F... Compiling intp_2e3c.F... Compiling intp_mpole.F... Compiling intp_1e1cpe.F... +Compiling intp_2e3ct.F... +Compiling intp_mpolel.F... intp_mpole.F:203:72: 203 | if (Li.eq.-1) i_gen = i_gen_save @@ -14598,12 +14613,12 @@ 83 | integer i_gen_save, j_gen_save | ^ note: 'j_gen_save' was declared here -Compiling intp_2e3ct.F... -Compiling intp_mpolel.F... Compiling intp_txyz.F... Compiling intpd_1e1cpe.F... Compiling intpd_1eke.F... Compiling intpd_1eov.F... +Compiling intpd_1epe.F... +Compiling intpd_2e2c.F... intp_mpolel.F:202:10: 202 | if ((num_int+l_int*ij_int_x).gt.lmpint) then @@ -14614,8 +14629,6 @@ 121 | integer l_int, ij_int, ij_int_x, num_int | ^ note: 'num_int' declared here -Compiling intpd_1epe.F... -Compiling intpd_2e2c.F... Compiling intpd_2e3c.F... Compiling intpd_2e3ct.F... Compiling intpd_mpolel.F... @@ -14671,25 +14684,25 @@ Compiling matchNxyz.F... Compiling hf1.F... Compiling hf1mke3.f... -Compiling hf2.F... Compiling hf1mkr.f... Compiling hf1set3.F... +Compiling hf2.F... Compiling hf2mkr.F... Compiling hf2oi.f... Compiling hf3OIs.f... Compiling hfabc.f... +Compiling hfctr3.f... hf1.F:190:72: 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod | ^ Warning: 'npp' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hferi.F... hf1.F:31:25: 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd | ^ note: 'npp' declared here -Compiling hfctr3.f... -Compiling hferi.F... Compiling hferi_gen.F... Compiling hfkei.f... Compiling hfmke.F... @@ -14934,16 +14947,6 @@ Compiling assemblx.F... Compiling spec_block.F... Compiling cshneg.f... -big_service.F:805:72: - - 805 | s=zero - | ^ -Warning: 'zero' is used uninitialized [-Wuninitialized] -big_service.F:805:12: - - 805 | s=zero - | ^ -note: 'zero' was declared here Compiling d_datlog.F... texas_hf.F:436:72: @@ -15195,385 +15198,24 @@ 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +big_service.F:805:72: + + 805 | s=zero + | ^ +Warning: 'zero' is used uninitialized [-Wuninitialized] +big_service.F:805:12: + + 805 | s=zero + | ^ +note: 'zero' was declared here Compiling spec_calcint.F... Compiling spec_destiny.F... Compiling memoha.F... -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) -Compiling precalc2.F... -amshift.F:141:72: - - 141 | * bl(indxx),lni*lnj,lnk*lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:168:72: - - 168 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:180:72: - - 180 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:195:72: - - 195 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:219:72: - - 219 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:251:72: - - 251 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:299:72: - - 299 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:341:72: - - 341 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:102:72: - - 102 | call doblock2(ibl,bl(ijblock),idoit) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:106:72: - - 106 | call doblock2(kbl,bl(klblock),jdoit) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:111:72: - - 111 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:111:72: - - 111 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 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: - - 136 | * bl(isbl_copy),maxsize) - | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: - - 158 | * bl(ijpres2),bl(klpres2) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: - - 158 | * bl(ijpres2),bl(klpres2) ) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: - - 158 | * bl(ijpres2),bl(klpres2) ) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nblok1' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:379:72: - - 379 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:379:72: - - 379 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:406:72: - - 406 | * bl(isymm),nblspec) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:406:72: - - 406 | * bl(isymm),nblspec) - | 1 -Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1404:72: - - 1404 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1404:72: - - 1404 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1455:72: - - 1455 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1455:72: - - 1455 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1459:72: - - 1459 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1459:72: - - 1459 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:893:72: - - 893 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:893:72: - - 893 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:897:72: - - 897 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:897:72: - - 897 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1793:72: - - 1793 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1793:72: - - 1793 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1815:72: - - 1815 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1815:72: - - 1815 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1819:72: - - 1819 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1819:72: - - 1819 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1237:72: - - 1237 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1237:72: - - 1237 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: - - 1241 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: - - 1241 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1456:72: 1456 | * bl(indx), ijenx,klenx) @@ -15644,36 +15286,16 @@ 1626 | * lcij,lckl,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) assemblx.F:680:72: 680 | * bl(idx1),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:680:72: 680 | * bl(idx1),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) assemblx.F:698:72: 698 | * bl(idx1),bl(indx), ijenx,klenx) @@ -15684,11 +15306,6 @@ 698 | * bl(idx1),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) assemblx.F:715:72: 715 | * bl(idx2),bl(indx), ijenx,klenx) @@ -15989,12 +15606,407 @@ 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -Compiling prepint.F... +amshift.F:82:72: + + 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:141:72: + + 141 | * bl(indxx),lni*lnj,lnk*lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:168:72: + + 168 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:180:72: + + 180 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:195:72: + + 195 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:219:72: + + 219 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:251:72: + + 251 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:299:72: + + 299 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:341:72: + + 341 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:102:72: + + 102 | call doblock2(ibl,bl(ijblock),idoit) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +Compiling precalc2.F... texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) | 1 Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:106:72: + + 106 | call doblock2(kbl,bl(klblock),jdoit) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:111:72: + + 111 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:111:72: + + 111 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: + + 114 | * isbdo,bl(isbl_split) ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: + + 114 | * isbdo,bl(isbl_split) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: + + 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: + + 136 | * bl(isbl_copy),maxsize) + | 1 +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: + + 158 | * bl(ijpres2),bl(klpres2) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: + + 158 | * bl(ijpres2),bl(klpres2) ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: + + 158 | * bl(ijpres2),bl(klpres2) ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nblok1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:379:72: + + 379 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:379:72: + + 379 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: + + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: + + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: + + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: + + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + | 1 +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:406:72: + + 406 | * bl(isymm),nblspec) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:406:72: + + 406 | * bl(isymm),nblspec) + | 1 +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1404:72: + + 1404 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1404:72: + + 1404 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1455:72: + + 1455 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1455:72: + + 1455 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1459:72: + + 1459 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1459:72: + + 1459 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:893:72: + + 893 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:893:72: + + 893 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:897:72: + + 897 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:897:72: + + 897 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1793:72: + + 1793 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1793:72: + + 1793 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1815:72: + + 1815 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1815:72: + + 1815 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1819:72: + + 1819 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1819:72: + + 1819 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1237:72: + + 1237 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1237:72: + + 1237 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1241:72: + + 1241 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1241:72: + + 1241 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: + + 2234 | * bl(map_ij),bl(map_kl) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: + + 2234 | * bl(map_ij),bl(map_kl) ) + | 1 +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: + + 2234 | * bl(map_ij),bl(map_kl) ) + | 1 +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: + + 2234 | * bl(map_ij),bl(map_kl) ) + | 1 +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: + + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: + + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: + + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) texas_face.F:1463:48: 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then @@ -16003,6 +16015,7 @@ 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) +Compiling prepint.F... texas_face.F:1552:19: 1552 | common /ganz/ ll9(9) ,na,nn4(4) @@ -16013,6 +16026,21 @@ 1159 | common /ganz/ lcore,iov,last,nganz(67) | 1 Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (560 vs 672 bytes) +texas_face.F:523:25: + + 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (1520016 vs 24 bytes) +texas_face.F:1757:25: + + 1757 | common /ctxs_index/ maxsh,ifp,inx(1) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) +texas_face.F:1917:25: + + 1917 | common /ctxs_index/ maxsh,ifp,inx(1) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) precalc2.F:34:72: 34 | * nij_uniqe,bl(ij_uniqe_p) ) @@ -16078,16 +16106,6 @@ 1346 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -texas_face.F:523:25: - - 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (1520016 vs 24 bytes) -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) precalc2.F:1370:72: 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) @@ -16103,11 +16121,6 @@ 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:1917:25: - - 1917 | common /ctxs_index/ maxsh,ifp,inx(1) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) Compiling lab_reorder.F... Compiling rt123.F... Compiling shells.F... @@ -16215,7 +16228,6 @@ Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) Compiling missing.f... Compiling texas_stubs.F... -Compiling uniq_pairs.F... texas_stubs.F:7:0: 7 | #define USE_TEXAS @@ -16223,7 +16235,7 @@ :11:0: note: this is the location of the previous definition -Compiling transfor.F... +Compiling uniq_pairs.F... uniq_pairs.F:73:72: 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) @@ -16244,22 +16256,6 @@ 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -Compiling gencon.f... -gencon.f:352:72: - - 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:366:72: - - 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:370:72: - - 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) @@ -16300,11 +16296,63 @@ 1606 | factab=abs( est_is*est_js ) | ^ note: 'factab' was declared here +Compiling transfor.F... +Compiling gencon.f... +gencon.f:352:72: + + 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:366:72: + + 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:370:72: + + 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) Compiling derivat.F... Compiling convert.f... Compiling test_calc2.f... Compiling screened_op.F... Compiling trobsa.F... +trobsa.F:292:72: + + 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:329:72: + + 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:348:72: + + 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:364:72: + + 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:372:72: + + 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:382:72: + + 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:579:72: + + 579 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] spec_destiny.F:341:72: 341 | icfx(integ_n0)=iix(1) @@ -16345,41 +16393,6 @@ 259 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here -trobsa.F:292:72: - - 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:329:72: - - 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:348:72: - - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:364:72: - - 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:372:72: - - 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:382:72: - - 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:579:72: - - 579 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] precalc2.F:488:24: 488 | est_ip=1.d0 @@ -16577,6 +16590,12 @@ 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling ecp_cstrans.F... +Compiling ecp_down_m.f... +Compiling ecp_gaussq.f... +Compiling ecp_init_c2s.F... +Compiling ecp_init_con.F... +Compiling ecp_int0.F... ecp_c2snorm.F:42:72: 42 | wa = wa/sqrt(wb*wc) @@ -16587,12 +16606,6 @@ 20 | double precision wa,wb,wc,zero,half | ^ note: 'wa' was declared here -Compiling ecp_cstrans.F... -Compiling ecp_down_m.f... -Compiling ecp_gaussq.f... -Compiling ecp_init_c2s.F... -Compiling ecp_init_con.F... -Compiling ecp_int0.F... Compiling ecp_int1.F... Compiling ecp_int2.F... Compiling ecp_integral.F... @@ -16627,6 +16640,9 @@ Compiling ecp_t1_Q3int.F... Compiling ecp_t1_Q3pow.F... Compiling ecp_t1_Q4int.F... +Compiling ecp_t2_init3.f... +Compiling ecp_t2_init4.f... +Compiling ecp_t2_p3pow.F... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) @@ -16637,11 +16653,8 @@ 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac | ^ note: 'prefac' was declared here -Compiling ecp_t2_init3.f... -Compiling ecp_t2_init4.f... -Compiling ecp_t2_p3pow.F... -Compiling ecp_t2_p4pow.F... Compiling ecp_ind_var.f... +Compiling ecp_t2_p4pow.F... Compiling ecp_gradient.F... Compiling ecp_grad_a.F... Compiling ecp_grad_b.F... @@ -16673,8 +16686,6 @@ Compiling hnd_txyz.F... Compiling hnd_initd.F... Compiling hnd_d1emem.F... -Compiling hnd_stvintd.F... -Compiling hnd_dderij.F... hnd_sxyz.F:18:52: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz @@ -16690,6 +16701,8 @@ 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^ Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hnd_stvintd.F... +Compiling hnd_dderij.F... Compiling hnd_sd_ij.F... Compiling hnd_tvd_ij.F... Compiling hnd_ddtxyz.F... @@ -16704,8 +16717,8 @@ Compiling hnd_denxyz.F... Compiling hnd_elfder.F... Compiling hnd_giaoh01.F... -Compiling hnd_giaol10.F... Compiling hnd_giaoh11.F... +Compiling hnd_giaol10.F... Compiling hnd_giaos10.F... Compiling hnd_giaotv10.F... Compiling hnd_giaobq10.F... @@ -16713,6 +16726,7 @@ Compiling hnd_giao_1emem.F... Compiling hnd_giao_2emem.F... Compiling hnd_giagnm.F... +Compiling hnd_giaspd.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -16809,7 +16823,6 @@ 135 | 2 b00(ig,m )*gnm(ig,3,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling hnd_giaspd.F... Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... @@ -16847,6 +16860,8 @@ Compiling modelpotential_input.F... Compiling set_modelpotential_params.F... Compiling get_modelpotential_params.F... +Compiling calc_modelpotential.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/rel' rel_input.F:80:64: 48 | if (.not. rtdb_put(rtdb, 'doug_kroll', mt_log, 1, dk_run)) @@ -16855,8 +16870,6 @@ 80 | if(.not.rtdb_put(rtdb,'relativistic:clight',mt_dbl,1,clight)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling calc_modelpotential.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/rel' Compiling rel_onel.F... Compiling rel_mpole.F... rel_onel.F:9:19: @@ -16879,7 +16892,6 @@ Compiling zora_input.F... Compiling x2c_input.F... Compiling rel_oneld.F... -Compiling rel_oneld_cosmo.F... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ @@ -16888,8 +16900,7 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_2e4cd_sf.F... -Compiling rel_LLSSd.F... +Compiling rel_oneld_cosmo.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ @@ -16898,6 +16909,8 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_2e4cd_sf.F... +Compiling rel_LLSSd.F... Compiling rel_SSLLd.F... Compiling rel_SSSSd.F... rel_oneld_cosmo.F:115:17: @@ -16921,6 +16934,7 @@ Compiling dkdiv_energy.F... Compiling int_pxvp_ga.F... Compiling int_1edkso_ga.F... +Compiling bas_create_uncont.F... dk_input.F:110:61: 108 | if (.not. rtdb_put(rtdb, 'doug_kroll', mt_log, 1, dk_run)) @@ -16929,7 +16943,6 @@ 110 | if (.not. rtdb_put(rtdb, 'doug_kroll:type', mt_int, 1, dk_type)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling bas_create_uncont.F... int_1edk_ga.F:194:13: 194 | info = ga_cholesky('L',tempg_a,-1) @@ -16958,13 +16971,15 @@ Making libraries in atomscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/atomscf' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/atomscf' -Compiling orderd.F... Compiling atcond.F... +Compiling orderd.F... Compiling denat.F... Compiling hamild.F... Compiling outpud.F... Compiling teigd.F... Compiling atomd.F... +Compiling denmad.F... +Compiling jacod.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -16973,8 +16988,6 @@ 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling denmad.F... -Compiling jacod.F... Compiling pdfded.F... Compiling tracd.F... Compiling cmergd.F... @@ -16987,8 +17000,6 @@ Compiling square.F... Compiling tramad.F... Compiling datoms.F... -Compiling guess_mem.F... -Compiling starcd.F... jacod.F:141:72: 141 | f(iebr) = tt*sx - f(iebr)*cx @@ -16999,6 +17010,8 @@ 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt | ^ note: 'tt' was declared here +Compiling guess_mem.F... +Compiling starcd.F... Compiling writel.F... Compiling printbasis.F... Compiling atscf_ecp.F... @@ -17022,7 +17035,6 @@ Compiling scf_lindep.F... Compiling ga_atom_blk.F... Compiling scf.F... -Compiling scf_input.F... scf_lindep.F:69:51: 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then @@ -17031,8 +17043,12 @@ 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 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... scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -17049,24 +17065,7 @@ 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling int_1e_ga.F... -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: - - 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) - | 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)). -Compiling schwarz_pr.F... +Compiling schwarz_tidy.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -17083,15 +17082,49 @@ 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling ga_orth_mos.F... -Compiling schwarz_tidy.F... +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: + + 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) + | 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)). Compiling int2e_balance.F... Compiling vectors.F... Compiling scf_sym_scr.F... Compiling ga_cont_blk.F... Compiling mull_pop.F... +int_1e_ga.F:706:72: + + 706 | ocache=ocache_save + | ^ +Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] +int_1e_ga.F:625:25: + + 625 | logical ocache_save + | ^ +note: 'ocache_save' was declared here Compiling matrix_exp.F... Compiling scf_pstat.F... +int_1e_ga.F:423:72: + + 423 | ocache=ocache_save + | ^ +Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] +int_1e_ga.F:208:25: + + 208 | logical ocache_save + | ^ +note: 'ocache_save' was declared here Compiling schwarz_max.F... Compiling movecs_proj.F... Compiling movecs_rotate.F... @@ -17113,7 +17146,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ao_fock_2e.F... -Compiling movecs_lock.F... movecs_proj.F:181:32: 172 | call int_init(rtdb,2,basis_handles) @@ -17122,30 +17154,19 @@ 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling movecs_lock.F... Compiling fock_2e.F... Compiling fock_2e_et.F... -int_1e_ga.F:706:72: - - 706 | ocache=ocache_save - | ^ -Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] -int_1e_ga.F:625:25: - - 625 | logical ocache_save - | ^ -note: 'ocache_save' was declared here Compiling fock_2e_a.F... Compiling print_aoints.F... -int_1e_ga.F:423:72: - - 423 | ocache=ocache_save - | ^ -Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] -int_1e_ga.F:208:25: +fock_2e.F:111:49: - 208 | logical ocache_save - | ^ -note: 'ocache_save' was declared here + 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) movecs_lock.F:77:26: 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) @@ -17154,14 +17175,7 @@ 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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) +Compiling fock_2e_b.F... fock_2e.F:111:55: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -17202,63 +17216,6 @@ 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -vectors.F:1308:40: - - 1302 | ierr = eaf_read(unitno, offset, len1,lgth) - | 2 -...... - 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). -Compiling fock_2e_b.F... -vectors.F:1162:41: - - 1156 | ierr = eaf_write(unitno, offset, len1,lgth) - | 2 -...... - 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). -vectors.F:195:43: - - 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) - | 1 -...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -vectors.F:77:41: - - 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) - | 1 -...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -vectors.F:851:22: - - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 851 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:868:22: - - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 868 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:952:50: - - 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then - | 2 -...... - 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling fock_upd_blk.F... Compiling fock_2e_cdf.F... Compiling fock_get_blk.F... @@ -17269,6 +17226,14 @@ Compiling rohf_canon.F... Compiling rohf_k2cf.F... Compiling rohf_precon.F... +rohf.F:135:14: + + 135 | $ int_mb(k_irs), nmo) + | 1 +...... + 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -17366,16 +17331,71 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rohf_shift.F... +vectors.F:1308:40: + + 1302 | ierr = eaf_read(unitno, offset, len1,lgth) + | 2 +...... + 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +vectors.F:1162:41: + + 1156 | ierr = eaf_write(unitno, offset, len1,lgth) + | 2 +...... + 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +vectors.F:195:43: + + 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +vectors.F:77:41: + + 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +vectors.F:851:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 851 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rohf_step.F... -Compiling rohf_rotate.F... -rohf.F:135:14: +rohf_wrap.F:209:58: - 135 | $ int_mb(k_irs), nmo) - | 1 + 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) + | 2 ...... - 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). + 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +vectors.F:868:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 868 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:952:50: + + 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then + | 2 +...... + 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -17424,14 +17444,7 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_wrap.F:209:58: - - 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 -...... - 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling rohf_rotate.F... Compiling scf_get_info.F... Compiling rohf_hscale.F... Compiling fock_2e_file.F... @@ -17440,6 +17453,14 @@ Compiling rohf_fock2g.F... Compiling scf_movecs.F... Compiling rohf_h1e.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) @@ -17448,6 +17469,7 @@ 255 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rohf_h2e.F... rohf_fock.F:255:46: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -17472,17 +17494,8 @@ 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_h2e.F... Compiling rohf_hessv2.F... Compiling rohf_dens.F... -scf_movecs.F:94:40: - - 16 | $ g_movecs)) - | 2 -...... - 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) scf_get_info.F:363:58: 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) @@ -17494,16 +17507,14 @@ Compiling movecs_phase.F... Compiling riscf_fock.F... Compiling riscf_init.F... -vectors.F:997:72: - - 997 | end - | ^ -Warning: '__result_movecs_converged' may be used uninitialized [-Wmaybe-uninitialized] -vectors.F:873:39: +Compiling riscf_list.F... +Compiling riscf_tidy.F... +Compiling riscf_trans.F... +riscf_list.F:101:40: - 873 | logical function movecs_converged(rtdb, basis, scftype, filename) - | ^ -note: '__result_movecs_converged' was declared here + 101 | logical function riscf_del_3c_ints (handle) + | ^ +Warning: '__result_riscf_del_3c_ints' may be used uninitialized [-Wmaybe-uninitialized] rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -17616,9 +17627,6 @@ 552 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling riscf_list.F... -Compiling riscf_tidy.F... -Compiling riscf_trans.F... Compiling do_riscf.F... Compiling riscf_dovecs.F... riscf_trans.F:96:61: @@ -17631,11 +17639,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling rohf_scat.F... Compiling uhf.F... -riscf_list.F:101:40: - - 101 | logical function riscf_del_3c_ints (handle) - | ^ -Warning: '__result_riscf_del_3c_ints' may be used uninitialized [-Wmaybe-uninitialized] Compiling uhf_hessv.F... Compiling fock_2e_rep.F... Compiling uhf_hessv2.F... @@ -17683,8 +17686,6 @@ 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_pr_anal.F... -Compiling rohf_lagr.F... riscf_square.F:75:57: 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) @@ -17693,8 +17694,16 @@ 75 | call ga_get (g_three, first, last, in, in, three, nint) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling movecs_pr_anal.F... +Compiling rohf_lagr.F... Compiling rohf_diis.F... Compiling rhf_fock.F... +Compiling multipole.F... +Compiling ga_mat_to_vec.F... +Compiling movecs_frag.F... +Compiling localize.F... +Compiling int_dip_ga.F... +Compiling fock_xc.F... rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -17716,12 +17725,6 @@ 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, | 1 Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) -Compiling multipole.F... -Compiling ga_mat_to_vec.F... -Compiling movecs_frag.F... -Compiling localize.F... -Compiling int_dip_ga.F... -Compiling fock_xc.F... movecs_frag.F:84:63: 56 | $ call errquit('movecs_fragment: no fragment info?',0, @@ -17731,6 +17734,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling fock_j_fit.F... +Compiling rohf_jkfac.F... fock_xc.F:117:54: 103 | & calc_type)) then @@ -17781,67 +17785,112 @@ 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_jkfac.F... +uhf.F:2010:31: + + 429 | call movecs_fix_phase(g_movecs) + | 2 +...... + 2010 | call movecs_fix_phase(g_u) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) fock_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 uhf_jkfac.F... -Compiling rohf_hessv3.F... -Compiling fock_2e_cam.F... -Compiling ga_get2eri.F... -fock_2e_cam.F:118:49: +uhf.F:1696:11: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 361 | if (.not.rtdb_get(rtdb, 'scf:noscf', mt_log, 1, noscf)) + | 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: + 1696 | $ max_precond_sub)) max_precond_sub = 10 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +uhf.F:813:23: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 397 | call ga_print(g_movecs) + | 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: + 813 | call ga_print(g_a_dens) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:814:23: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 397 | call ga_print(g_movecs) + | 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: + 814 | call ga_print(g_b_dens) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1005:23: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 397 | call ga_print(g_movecs) + | 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: + 1005 | call ga_print(g_a_coul) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1006:23: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 397 | call ga_print(g_movecs) + | 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: + 1006 | call ga_print(g_a_exch) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1217:23: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 397 | call ga_print(g_movecs) + | 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) -Compiling scf_frozemb.F... -Compiling print_integrals.F... -Compiling rohf_hessv2_ext.F... + 1217 | call ga_print(g_a_coul) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1218:23: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1218 | call ga_print(g_b_coul) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1229:23: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1229 | call ga_print(cuhf_g_falpha) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1230:23: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1230 | call ga_print(cuhf_g_fbeta) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +uhf.F:1591:32: + + 397 | call ga_print(g_movecs) + | 2 +...... + 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) +vectors.F:997:72: + + 997 | end + | ^ +Warning: '__result_movecs_converged' may be used uninitialized [-Wmaybe-uninitialized] +vectors.F:873:39: + + 873 | logical function movecs_converged(rtdb, basis, scftype, filename) + | ^ +note: '__result_movecs_converged' was declared here +Compiling uhf_jkfac.F... +Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -17920,8 +17969,59 @@ 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) +Compiling ga_get2eri.F... +Compiling scf_frozemb.F... +Compiling print_integrals.F... +Compiling rohf_hessv2_ext.F... +fock_2e_cam.F:118:49: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 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) Compiling rohf_hessv3_ext.F... -Compiling uhf_hessv2_ext.F... rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -17975,96 +18075,9 @@ 69 | $ pflg, g_movecs, oskel, noskew, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +Compiling uhf_hessv2_ext.F... Compiling uhf_precond_ext.F... -uhf.F:2010:31: - - 429 | call movecs_fix_phase(g_movecs) - | 2 -...... - 2010 | call movecs_fix_phase(g_u) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1696:11: - - 361 | if (.not.rtdb_get(rtdb, 'scf:noscf', mt_log, 1, noscf)) - | 2 -...... - 1696 | $ max_precond_sub)) max_precond_sub = 10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -uhf.F:813:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 813 | call ga_print(g_a_dens) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling scf_dump_evp_input.F... -uhf.F:814:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 814 | call ga_print(g_b_dens) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1005:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1005 | call ga_print(g_a_coul) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1006:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1006 | call ga_print(g_a_exch) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1217:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1217 | call ga_print(g_a_coul) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1218:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1218 | call ga_print(g_b_coul) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1229:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1229 | call ga_print(cuhf_g_falpha) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1230:23: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1230 | call ga_print(cuhf_g_fbeta) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1591:32: - - 397 | call ga_print(g_movecs) - | 2 -...... - 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_hessv2_ext.F:102:72: 102 | chunk(1) = dims(1) @@ -18078,6 +18091,7 @@ Compiling cosmo_fock.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' Making all in fast +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' scf_dump_evp_input.F:74:72: 74 | & action="write",status="replace") @@ -18088,7 +18102,6 @@ 18 | integer :: funit | ^ note: 'funit' declared here -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' rohf_hessv3_ext.F:88:11: 88 | & g_movecs, @@ -18140,9 +18153,9 @@ | ^ note: 'dims' declared here Compiling fock_2e_task.F... +Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... Compiling fock_labscal.F... -Compiling fock_2e_slab.F... Compiling fock_2e_c.F... Compiling fock_scale.F... Compiling fock_densc.F... @@ -18151,7 +18164,6 @@ Compiling schwarz_sh.F... Compiling int2e_file.F... Compiling ao_replicated.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' fock_2e_lab.F:1609:46: 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, @@ -18172,6 +18184,7 @@ 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' ao_replicated.F:988:72: 988 | do i = ilo, ihi @@ -18204,6 +18217,7 @@ Compiling pot_shell.F... Compiling fastj_direct.F... Compiling fastj_range.f... +Compiling newfmm.F... solver.F:1030:15: 1029 | do j = 0,lmax @@ -18234,7 +18248,6 @@ 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -Compiling newfmm.F... Compiling potential.F... vsint.F:999:72: @@ -18262,16 +18275,6 @@ 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)) @@ -18288,6 +18291,16 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +anlfit.F:615:72: + + 615 | D(1)=PTWO + | ^ +Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] +anlfit.F:598:42: + + 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) + | ^ +note: 'ptwo' was declared here Compiling sint.F... sint.F:146:72: @@ -18329,6 +18342,36 @@ 88 | double precision qm2, qm1, q0, qp1, qp2, start | ^ note: 'start' was declared here +newfmm.F:580:72: + + 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) + | ^ +Warning: 'xo' may be used uninitialized [-Wmaybe-uninitialized] +newfmm.F:530:37: + + 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 @@ -18359,11 +18402,6 @@ 503 | integer k, nx, ny, nz, nnx, nny, nnz, jk, jjkk, ijk, ind, ptr | ^ note: 'nz' declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'xo' may be used uninitialized [-Wmaybe-uninitialized] fastj.F:736:72: 736 | $ x-a, y-b, z-c, q, lmax) @@ -18394,31 +18432,6 @@ 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, | ^ note: 'z' was declared here -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 @@ -18451,10 +18464,8 @@ Compiling grad_force.F... Compiling grad1.F... Compiling scf_gradient.F... -Compiling grad_dens.F... Compiling grad_inp.F... -Compiling ga_reorder.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gradients' +Compiling grad_dens.F... grad_inp.F:45:62: 40 | $ checkpoint)) @@ -18463,6 +18474,8 @@ 45 | 200 if (.not. rtdb_put(rtdb,'gradients:restart', MT_LOG, 1, .true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling ga_reorder.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gradients' grad_force.F:252:63: 226 | if (.not. rtdb_get(rtdb,'slv:cosmo',mt_log,1,ocosmo)) then @@ -18494,6 +18507,8 @@ Compiling moints_mp2.F... Compiling moints_stats.F... Compiling moints_full.F... +Compiling sifs0.F... +Compiling sifs1.F... mointdriver.F:96:28: 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) @@ -18502,17 +18517,6 @@ 96 | $ 1, odisk)) odisk = .false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling sifs0.F... -Compiling sifs1.F... -direct_mp2.F:118:58: - - 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/moints' moints_mp2.F:167:54: 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) @@ -18521,6 +18525,15 @@ 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/moints' +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,'+') @@ -18553,6 +18566,34 @@ 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) +sifs0.F:236:72: + + 236 | nbig = ( ( nbig + 2*chunk ) / chunk ) * chunk + | ^ +Warning: 'chunk' may be used uninitialized [-Wmaybe-uninitialized] +sifs0.F:138:25: + + 138 | integer nbig, chunk, nword, ibvfac, space + | ^ +note: 'chunk' was declared here +sifs0.F:236:72: + + 236 | nbig = ( ( nbig + 2*chunk ) / chunk ) * chunk + | ^ +Warning: 'nbig' may be used uninitialized [-Wmaybe-uninitialized] +sifs0.F:138:18: + + 138 | integer nbig, chunk, nword, ibvfac, space + | ^ +note: 'nbig' was declared here moints_full.F:886:42: 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) @@ -18582,34 +18623,6 @@ 374 | $ nsym, sym_lo, sym_hi) | 1 Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) -sifs1.F:1371:13: - - 911 | & fcore, ibitv, ierr ) - | 2 -...... - 1371 | & wdummy, idummy, ierr ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -sifs0.F:236:72: - - 236 | nbig = ( ( nbig + 2*chunk ) / chunk ) * chunk - | ^ -Warning: 'chunk' may be used uninitialized [-Wmaybe-uninitialized] -sifs0.F:138:25: - - 138 | integer nbig, chunk, nword, ibvfac, space - | ^ -note: 'chunk' was declared here -sifs0.F:236:72: - - 236 | nbig = ( ( nbig + 2*chunk ) / chunk ) * chunk - | ^ -Warning: 'nbig' may be used uninitialized [-Wmaybe-uninitialized] -sifs0.F:138:18: - - 138 | integer nbig, chunk, nword, ibvfac, space - | ^ -note: 'nbig' was declared here sifs1.F:2034:72: 2034 | do 250 i = (i1+skipd), i2 @@ -18788,22 +18801,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling cdft_inp.F... Compiling occup_input.F... -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)) - | 2 -...... - 191 | if (.not. rtdb_put(rtdb, 'dft:ncydp', mt_int, 1, ncydp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cdft_inp.F:71:54: 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) @@ -18812,14 +18809,6 @@ 71 | if (.not. rtdb_get(rtdb,'dft:ipop', mt_int, 1, ipop)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -conv_inp.F:391:61: - - 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) - | 2 -...... - 391 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cdft_inp.F:89:53: 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_conv)) @@ -18828,14 +18817,6 @@ 89 | if (.not. rtdb_put(rtdb,'dft:ipop', mt_int, 1, ipop)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -conv_inp.F:407:61: - - 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) - | 2 -...... - 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) dft_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) @@ -18876,6 +18857,14 @@ 621 | if (.not. inp_f(alpha)) | 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)). dft_input.F:926:52: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) @@ -18892,6 +18881,30 @@ 928 | if (.not.rtdb_put(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +conv_inp.F:191:55: + + 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) + | 2 +...... + 191 | if (.not. rtdb_put(rtdb, 'dft:ncydp', mt_int, 1, ncydp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +conv_inp.F:391:61: + + 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) + | 2 +...... + 391 | 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) +conv_inp.F:407:61: + + 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) + | 2 +...... + 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) dft_rdinput.F:99:52: 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -18900,6 +18913,14 @@ 99 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, rcharge))then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_rdinput.F:209:23: + + 110 | & mt_log, 1, nodamping)) + | 2 +...... + 209 | & mt_int, 1, iterations)) + | 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)) @@ -18908,14 +18929,14 @@ 196 | if (.not. rtdb_put(rtdb,'focc:occup',mt_int,2,nfocc_in)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_rdinput.F:209:23: +occup_input.F:199:23: - 110 | & mt_log, 1, nodamping)) - | 2 + 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) + | 2 ...... - 209 | & mt_int, 1, iterations)) + 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_inpana.F:1093:28: 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) @@ -18932,14 +18953,6 @@ 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)). -occup_input.F:199:23: - - 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) - | 2 -...... - 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). xc_inp.F:4094:55: 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) @@ -18969,6 +18982,8 @@ Compiling fukui.F... Compiling dft_canorg.F... Compiling dft_diagn.F... +Compiling dft_dump_info.F... +Compiling dft_fant.F... dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -18977,7 +18992,6 @@ 125 | $ rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling dft_dump_info.F... dft_fockbld.F:392:39: 293 | if (.not.ga_duplicate(g_focks(1),g_cosmo,'cosmo')) @@ -19018,20 +19032,7 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_fant.F... -dft_scfutil.F:109:72: - - 109 | & 1, 1, nbf_ao, 1, 1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -dft_scfutil.F:153:58: - - 151 | & frac_occ )) frac_occ=.false. - | 2 - 152 | c - 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling dft_printinfo.F... dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) @@ -19040,7 +19041,6 @@ 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)). -Compiling dft_printinfo.F... dft_main0d.F:140:50: 134 | if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb)) @@ -19049,12 +19049,12 @@ 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling dft_fock_efield.F... dft_fockbld.F:207:72: 207 | & time2_ke-time1_ke | ^ Warning: 'time1_ke' may be used uninitialized [-Wmaybe-uninitialized] +Compiling dft_fock_efield.F... dft_fockbld.F:81:31: 81 | double precision time1_ke,time2_ke @@ -19090,7 +19090,33 @@ 82 | double precision time1_pot,time2_pot | ^ note: 'time2_pot' was declared here +dft_scfutil.F:109:72: + + 109 | & 1, 1, nbf_ao, 1, 1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +dft_scfutil.F:153:58: + + 151 | & frac_occ )) frac_occ=.false. + | 2 + 152 | c + 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +dft_canorg.F:221:53: + + 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. + | 2 +...... + 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling dft_frac_mo.F... +dft_fock_efield.F:95:72: + + 95 | $ call errquit (pname//"invalid negative exp_cutoff") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -19131,6 +19157,7 @@ 741 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling dft_nwmolden.F... dft_scf.F:1099:62: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -19155,7 +19182,6 @@ 1101 | $ .and. rtdb_get(rtdb,'dft:fatms1', mt_int, nconstr,fatms1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dft_nwmolden.F... dft_scf.F:1102:62: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -19172,11 +19198,6 @@ 1106 | if (.not. rtdb_get(rtdb,'dft:dtype', mt_int, nconstr,dtype)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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_scf.F:1751:32: 1749 | call ecce_print1 ('iteration counter', mt_int, iter, 1) @@ -19202,15 +19223,24 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling dft_spinflip.F... -Compiling dft_quickguess.F... -dft_canorg.F:221:53: +dft_frac_mo.F:59:9: - 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. - | 2 + 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) + | 2 ...... - 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). + 59 | & dbl_mb(k_occ)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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)). +Compiling dft_quickguess.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft' dft_diagn.F:172:72: 172 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 @@ -19221,23 +19251,16 @@ 53 | double precision time1,time2 | ^ note: 'time1' was declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft' -dft_nwmolden.F:98:30: +dft_canorg.F:468:72: - 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)). -dft_frac_mo.F:59:9: + 468 | dft_nonzvecs=max(noc,dft_nonzvecs) + | ^ +Warning: '__result_dft_nonzvecs' may be used uninitialized [-Wmaybe-uninitialized] +dft_canorg.F:412:35: - 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)). + 412 | integer function dft_nonzvecs(g_vecs,nbf,noc) + | ^ +note: '__result_dft_nonzvecs' was declared here dft_scf.F:1573:13: 1573 | if(lvan) then @@ -19268,16 +19291,6 @@ 206 | double precision time1,time2 | ^ note: 'time2' was declared here -dft_canorg.F:468:72: - - 468 | dft_nonzvecs=max(noc,dft_nonzvecs) - | ^ -Warning: '__result_dft_nonzvecs' may be used uninitialized [-Wmaybe-uninitialized] -dft_canorg.F:412:35: - - 412 | integer function dft_nonzvecs(g_vecs,nbf,noc) - | ^ -note: '__result_dft_nonzvecs' was declared here Compiling dft_dencvg.F... Compiling dft_densm.F... Compiling dft_invdiag.F... @@ -19346,14 +19359,6 @@ Compiling dft_roks_hessv.F... Compiling dft_roks_hessv_xx.F... Compiling dft_roks_nr_solve.F... -dft_roks_energy.F:108:45: - - 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 -...... - 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling dft_roks_search_precond.F... dft_cg_info.F:54:11: @@ -19379,7 +19384,6 @@ 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dft_roks_step_energy.F... dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then @@ -19388,15 +19392,15 @@ 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling dft_uks_energy.F... -dft_cg_solve.F:120:11: +Compiling dft_roks_step_energy.F... +dft_roks_energy.F:108:45: - 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. - | 2 + 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) + | 2 ...... - 120 | & ssmear))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(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)). dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -19437,9 +19441,17 @@ 450 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling dft_uks_energy.F... Compiling dft_uks_hessv_2e.F... +dft_cg_solve.F:120:11: + + 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. + | 2 +...... + 120 | & ssmear))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling dft_uks_hessv.F... -Compiling dft_uks_nr_solve.F... dft_roks_hessv_2e.F:265:72: 265 | & time2_2e-time1_2e @@ -19480,12 +19492,32 @@ 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_xc' was declared here +Compiling dft_uks_nr_solve.F... +dft_roks_nr_solve.F:292:72: + + 292 | & time2_rot-time1_rot + | ^ +Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_nr_solve.F:58:32: + + 58 | double precision time1_rot, time2_rot + | ^ +note: 'time1_rot' was declared here +dft_roks_nr_solve.F:292:72: + + 292 | & time2_rot-time1_rot + | ^ +Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_nr_solve.F:58:43: + + 58 | double precision time1_rot, time2_rot + | ^ +note: 'time2_rot' was declared here dft_roks_fock.F:435:72: 435 | & time2_2e-time1_2e | ^ Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -Compiling dft_uks_search_precond.F... dft_roks_fock.F:110:31: 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc @@ -19521,35 +19553,36 @@ 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_xc' was declared here -dft_roks_nr_solve.F:292:72: +Compiling dft_uks_search_precond.F... +Compiling dft_uks_step_energy.F... +dft_uks_energy.F:331:49: - 292 | & time2_rot-time1_rot + 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then + | 2 +...... + 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_uks_nr_solve.F:199:72: + + 199 | & time2_rot-time1_rot | ^ Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_nr_solve.F:58:32: +dft_uks_nr_solve.F:46:32: - 58 | double precision time1_rot, time2_rot + 46 | double precision time1_rot, time2_rot | ^ note: 'time1_rot' was declared here -dft_roks_nr_solve.F:292:72: +dft_uks_nr_solve.F:199:72: - 292 | & time2_rot-time1_rot + 199 | & time2_rot-time1_rot | ^ Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_nr_solve.F:58:43: +dft_uks_nr_solve.F:46:43: - 58 | double precision time1_rot, time2_rot + 46 | double precision time1_rot, time2_rot | ^ note: 'time2_rot' was declared here -dft_uks_energy.F:331:49: - - 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then - | 2 -...... - 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling dft_uks_step_energy.F... dft_uks_hessv_2e.F:204:72: 204 | & time2_2e-time1_2e @@ -19630,26 +19663,6 @@ 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_xc' was declared here -dft_uks_nr_solve.F:199:72: - - 199 | & time2_rot-time1_rot - | ^ -Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_nr_solve.F:46:32: - - 46 | double precision time1_rot, time2_rot - | ^ -note: 'time1_rot' was declared here -dft_uks_nr_solve.F:199:72: - - 199 | & time2_rot-time1_rot - | ^ -Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_nr_solve.F:46:43: - - 46 | double precision time1_rot, time2_rot - | ^ -note: 'time2_rot' was declared here make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft_cg' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.a dft_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o @@ -19669,34 +19682,8 @@ Compiling grad1_so.F... Compiling diis_driver_so.F... Compiling diis_bsolve_so.F... -Compiling diis_bld12_so.F... Compiling diis_core_so.F... -grad_force_so.F:269:63: - - 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 268 | $ ocdfit = .false. - 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_gradients_so.F:486:34: - - 484 | call intdd_init(rtdb,2,nmo) - | 2 - 485 | else - 486 | call intdd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_gradients_so.F:526:33: - - 524 | call intd_init(rtdb,2,nmo) - | 2 - 525 | else - 526 | call intd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling diis_hamwgt_so.F... -Compiling diis_refvec_so.F... +Compiling diis_bld12_so.F... dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -19745,7 +19732,35 @@ 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_gradients_so.F:486:34: + + 484 | call intdd_init(rtdb,2,nmo) + | 2 + 485 | else + 486 | call intdd_init(rtdb,1,ao_bas_han) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_gradients_so.F:526:33: + + 524 | call intd_init(rtdb,2,nmo) + | 2 + 525 | else + 526 | call intd_init(rtdb,1,ao_bas_han) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +grad_force_so.F:269:63: + + 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 2 + 268 | $ ocdfit = .false. + 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling diis_hamwgt_so.F... +Compiling diis_refvec_so.F... Compiling movecs_anal_so.F... +Compiling getv_coul.F... +Compiling getv_exch0.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -19810,13 +19825,10 @@ 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling getv_coul.F... -Compiling getv_exch0.F... Compiling getv_exchX.F... Compiling getv_exchY.F... Compiling getv_exchZ.F... Compiling getv_dftxc.F... -Compiling sym_mo_adapt_so.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -19825,7 +19837,6 @@ 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) -Compiling sym_char_tab_so.F... movecs_anal_so.F:464:56: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -19834,17 +19845,10 @@ 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling sym_mo_adapt_so.F... +Compiling sym_char_tab_so.F... Compiling scf_sym_adap_so.F... -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) Compiling sym_mo_ap_op_so.F... -Compiling sym_op_clsfy_so.F... -Compiling ga_orth_mos_so.F... vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -19861,8 +19865,27 @@ 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 sym_op_clsfy_so.F... +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) +Compiling ga_orth_mos_so.F... Compiling ga_orthog_so.F... Compiling sym_op_cname_so.F... +dft_scf_so.F:1759:72: + + 1759 | ihigh = nfilled + nmo_fon + nmo_fon2 + | ^ +Warning: 'nfilled' may be used uninitialized [-Wmaybe-uninitialized] +dft_scf_so.F:60:21: + + 60 | integer nfilled, ilow, ihigh + | ^ +note: 'nfilled' was declared here sym_mo_adapt_so.F:343:18: 343 | if(i1 .eq. pair)i1 = i2 @@ -19896,16 +19919,6 @@ 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_scf_so.F:1759:72: - - 1759 | ihigh = nfilled + nmo_fon + nmo_fon2 - | ^ -Warning: 'nfilled' may be used uninitialized [-Wmaybe-uninitialized] -dft_scf_so.F:60:21: - - 60 | integer nfilled, ilow, ihigh - | ^ -note: 'nfilled' was declared here vectors_so.F:676:72: 676 | end @@ -20073,6 +20086,9 @@ 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: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -20108,18 +20124,16 @@ 1423 | if (nlfac) then | ^ Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_mitani.F... xc_pbe96.F:28:25: 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here -Compiling xc_mitani_dmr.F... -Compiling xc_signf.F... Compiling xc_gill96.F... Compiling xc_xmpw91.F... Compiling xc_xpkzb99.F... Compiling xc_cpkzb99.F... +Compiling xc_cMpbe96.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -20160,7 +20174,6 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here -Compiling xc_cMpbe96.F... Compiling xc_xtpss03.F... Compiling xc_ctpss03.F... Compiling xc_oep.F... @@ -20173,7 +20186,11 @@ Compiling xc_replicated.F... Compiling xc_ft97.F... Compiling xc_lb94.F... +Compiling xc_op.F... Compiling xc_cs00.F... +Compiling xc_kop.F... +Compiling xc_bc95.F... +Compiling xc_xm05.F... xc_pbe96.F:1420:72: 1420 | Ec = Ec+nepsc*qwght(n)*fac @@ -20259,13 +20276,8 @@ 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 | ^ note: 'd2fatnumdtda' was declared here -Compiling xc_op.F... -Compiling xc_kop.F... -Compiling xc_bc95.F... -Compiling xc_xm05.F... Compiling xc_cm05.F... Compiling xc_xpw6.F... -Compiling xc_xvs98.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -20376,8 +20388,10 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here +Compiling xc_xvs98.F... Compiling xc_cvs98.F... Compiling xc_xm06.F... +Compiling xc_cm06.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -20418,8 +20432,6 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss4' was declared here -Compiling xc_cm06.F... -Compiling xc_spbe96.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -20460,6 +20472,7 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp4' was declared here +Compiling xc_spbe96.F... Compiling xc_kt1.F... Compiling xc_ssbD_1.F... Compiling xc_s12x.F... @@ -20473,7 +20486,6 @@ Compiling xc_xsogga.F... Compiling xc_xmvs15.F... Compiling xc_xm11.F... -Compiling xc_xmn12.F... xc_xsogga.F:278:72: 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 @@ -20559,6 +20571,7 @@ 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^ note: 'cxb5' was declared here +Compiling xc_xmn12.F... Compiling xc_xmn15.F... Compiling xc_csogga.F... Compiling xc_cm11.F... @@ -20587,6 +20600,10 @@ Compiling xc_xdm.F... Compiling ts_eval_fnl.F... Compiling ts_tf.F... +Compiling ts_vw.F... +Compiling xc_xn12.F... +Compiling xc_xscan.F... +Compiling xc_cscan.F... xc_xdm.F:29:56: 25 | & lxdm)) lxdm = 0 @@ -20595,10 +20612,6 @@ 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling ts_vw.F... -Compiling xc_xn12.F... -Compiling xc_xscan.F... -Compiling xc_cscan.F... Compiling xc_xscanl.F... xc_xn12.F:264:72: @@ -20715,10 +20728,6 @@ 211 | CC33 = -2.41834D+00 | ^ Warning: 'cc33' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_cscanl.F... -Compiling ts_pc.F... -Compiling xc_xncap.F... -Compiling xc_xr2scan.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -20789,7 +20798,6 @@ 149 | double precision Fx, Fa | ^ note: 'fa' was declared here -Compiling xc_xr2scanl.F... xc_xscan.F:327:72: 327 | dFada = dot_product(rRegu1,rtemp(0:6))*dregalpha @@ -20875,6 +20883,11 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here +Compiling xc_cscanl.F... +Compiling ts_pc.F... +Compiling xc_xncap.F... +Compiling xc_xr2scan.F... +Compiling xc_xr2scanl.F... xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) @@ -21016,33 +21029,12 @@ Compiling movecs_log.F... Compiling nbf_to_mbf.F... Compiling dft_frozemb.F... -Compiling dft_frozemb_fde.F... Compiling int_1e_fde.F... +Compiling dft_frozemb_fde.F... Compiling sca_lab_mat.F... Compiling dft_utilmap.F... -Compiling dft_cholinv.F... Compiling dft_genutils.F... -dft_frozemb_fde.F:238:20: - - 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then - | 2 -...... - 238 | & mt_dbl,1,tol2e_sleazy)) tol2e_sleazy = 1.d-4 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_frozemb_fde.F:360:41: - - 360 | call grid_quadv0_fde(rtdb, g_dens, g_electronic_fde, - | 1 -Warning: Rank mismatch in argument 'g_vxc' at (1) (rank-1 and scalar) -dft_frozemb_fde.F:492:31: - - 202 | call dfill(nbf_fde, 0.0d0, dbl_mb(k_svals), 1) - | 2 -...... - 492 | call dfill(mbf_ao*mbf_ao,0,dbl_mb(k_fock_fde),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling dft_cholinv.F... dft_genutils.F:45:72: 45 | $ call errquit (pname//"n1 must equal n2") @@ -21069,6 +21061,27 @@ 134 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +dft_frozemb_fde.F:238:20: + + 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then + | 2 +...... + 238 | & mt_dbl,1,tol2e_sleazy)) tol2e_sleazy = 1.d-4 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_frozemb_fde.F:360:41: + + 360 | call grid_quadv0_fde(rtdb, g_dens, g_electronic_fde, + | 1 +Warning: Rank mismatch in argument 'g_vxc' at (1) (rank-1 and scalar) +dft_frozemb_fde.F:492:31: + + 202 | call dfill(nbf_fde, 0.0d0, dbl_mb(k_svals), 1) + | 2 +...... + 492 | call dfill(mbf_ao*mbf_ao,0,dbl_mb(k_fock_fde),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_utilmap.F:125:72: 125 | A (get_lo(3).le.get_hi(3)) @@ -21110,8 +21123,6 @@ Compiling grid_invariant.F... Compiling grid_list.F... Compiling grid_setspac_params.F... -Compiling grid_acc_def.F... -Compiling grid_memory.F... grid_setrad.F:121:58: 46 | & tol_reset)) tol_reset = .true. @@ -21120,6 +21131,33 @@ 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_acc_def.F... +Compiling grid_memory.F... +Compiling grid_update_rtdb.F... +grid_rtrunc.F:110:36: + + 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') + | 2 + 109 | if(llind) then + 110 | call ga_dgop(msg_igop_tru1,exex,ntypes,'max') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_rtrunc.F:112:36: + + 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') + | 2 +...... + 112 | call ga_dgop(msg_igop_tru4,shiftm,ntypes,'max') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_rtrunc.F:116:33: + + 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') + | 2 +...... + 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_invariant.F:235:19: 151 | call ycopy(9,0d0,0,qrot, 1) @@ -21128,6 +21166,14 @@ 235 | call ycopy(9,qrot,1,qin,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +grid_acc_def.F:336:57: + + 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). grid_invariant.F:107:22: 107 | call ycopy(9,qrot,1,c,1) @@ -21136,7 +21182,6 @@ 151 | call ycopy(9,0d0,0,qrot, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling grid_update_rtdb.F... Compiling grid_tasks.F... grid_update_rtdb.F:33:66: @@ -21154,36 +21199,19 @@ 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grid_gen_pts.F... -grid_rtrunc.F:110:36: +grid_acc_def.F:598:56: - 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') - | 2 - 109 | if(llind) then - 110 | call ga_dgop(msg_igop_tru1,exex,ntypes,'max') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 420 | & job_grid_acc)) + | 2 +...... + 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). grid_list.F:143:25: 143 | if (r.lt.r1) then | ^ Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -grid_rtrunc.F:112:36: - - 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') - | 2 -...... - 112 | call ga_dgop(msg_igop_tru4,shiftm,ntypes,'max') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_rtrunc.F:116:33: - - 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') - | 2 -...... - 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_list.F:32:28: 32 | double precision r, r1, r2, r3, @@ -21219,37 +21247,13 @@ 33 | & r4, RR, q1 | ^ note: 'r4' was declared here +Compiling grid_gen_pts.F... Compiling grid_setspac.F... -grid_acc_def.F:336:57: - - 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_acc_def.F:598:56: - - 420 | & job_grid_acc)) - | 2 -...... - 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling grid_neighb.F... Compiling grid_cleanup.F... Compiling grid_gaussq.F... Compiling grid_finpts.F... Compiling grid_init.F... -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_loop.F... grid_checks.F:66:72: 66 | iangquad=iag_old @@ -21260,9 +21264,18 @@ 31 | , k_iscr,l_iscr,k_rq,l_rq,iag_old | ^ note: 'iag_old' was declared here +Compiling grid_loop.F... Compiling grid_xcfit.F... Compiling dftg_loop.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' +grid_init.F:83:22: + + 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) + | 2 +...... + 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling grid_pscreen.F... Compiling grid_sphere.F... Compiling grid_ssw.F... @@ -21275,6 +21288,7 @@ Compiling grid_utils.F... Compiling grid_sympts.F... Compiling grid_qpts.F... +Compiling grid_quadv0.F... grid_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 @@ -21285,7 +21299,6 @@ 36 | double precision ass,distnc,distnn,wsum | ^ note: 'ass' was declared here -Compiling grid_quadv0.F... Compiling grid_quadv0a.F... grid_sympts.F:146:17: @@ -21297,6 +21310,16 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling grid_quadv0b.F... Compiling grid_quadvc.F... +Compiling grid_file.F... +Compiling grid_eaf.F... +grid_quadv0a.F:237:34: + + 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes + | 1 +...... + 274 | call ga_dgop(2015, q_becke , ncenters, '+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0.F:463:72: 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) @@ -21326,16 +21349,6 @@ 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) -Compiling grid_file.F... -Compiling grid_eaf.F... -grid_quadv0a.F:237:34: - - 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes - | 1 -...... - 274 | call ga_dgop(2015, q_becke , ncenters, '+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -21410,6 +21423,16 @@ 63 | logical oprint_qbecke | ^ note: 'oprint_qbecke' was declared here +grid_quadv0b.F:467:72: + + 467 | & ttau_fde, kske, do_xdm) + | ^ +Warning: 'ilap_fde' may be used uninitialized [-Wmaybe-uninitialized] +grid_quadv0b.F:92:32: + + 92 | integer llap_fde, ilap_fde + | ^ +note: 'ilap_fde' was declared here grid_quadv0.F:819:72: 819 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) @@ -21480,16 +21503,6 @@ 149 | integer ixyz_fde, lxyz_fde | ^ note: 'ixyz_fde' declared here -grid_quadv0b.F:467:72: - - 467 | & ttau_fde, kske, do_xdm) - | ^ -Warning: 'ilap_fde' may be used uninitialized [-Wmaybe-uninitialized] -grid_quadv0b.F:92:32: - - 92 | integer llap_fde, ilap_fde - | ^ -note: 'ilap_fde' was declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -21510,12 +21523,12 @@ Compiling dftg_gridv0a.F... Compiling dftg_gridv0.F... Compiling dftg_gridv0b.F... -Compiling dftg_griddo.F... dftg_getxc.F:218:72: 218 | tol_rho = tol_rho_scf | ^ Warning: 'tol_rho_scf' may be used uninitialized [-Wmaybe-uninitialized] +Compiling dftg_griddo.F... dftg_getxc.F:50:34: 50 | double precision tol_rho_scf ! store scf tol_rho before hack @@ -21567,22 +21580,6 @@ 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -dftg_gridv0b.F:332:22: - - 294 | & natoms, 1,1,1, - | 2 -...... - 332 | N natoms, curatoms, ncuratoms, 1, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dftg_gridv0b.F:574:14: - - 549 | & 0d0,0,3*ncuratoms, - | 2 -...... - 574 | & curatoms, ncuratoms, 1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dftg_gridv0.F:195:9: 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) @@ -21591,6 +21588,14 @@ 195 | & ldew))ldew=.true. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +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_gridv0.F:33:28: 33 | . iga_dens, force, 0d0, 0, 1, natoms, @@ -21601,10 +21606,33 @@ 33 | . iga_dens, force, 0d0, 0, 1, natoms, | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) +dftg_gridv0b.F: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... Compiling dint_block_j.F... +Compiling j_nucder_gen.F... +Compiling dftg_beckew.F... +Compiling dftg_wderiv.F... +dftg_grad2.F:35:45: + + 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, + | 1 +Warning: Rank mismatch in argument 'hess' at (1) (rank-4 and scalar) +Compiling dftg_gridssw.F... +dftg_grad2.F:35:51: + + 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, + | 1 +Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) +Compiling dftg_gridsswold.F... dftg_cdfit.F:31:43: 31 | & iga_dens, force, 0d0, 0, 0d0, @@ -21620,22 +21648,8 @@ 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) -Compiling j_nucder_gen.F... -Compiling dftg_beckew.F... -Compiling dftg_wderiv.F... -dftg_grad2.F:35:45: - - 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-4 and scalar) -dftg_grad2.F:35:51: - - 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, - | 1 -Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) -Compiling dftg_gridssw.F... -Compiling dftg_gridsswold.F... Compiling dftg_signf.F... +Compiling dftg_quadv0b_adft.F... j_nucder_gen.F:21:55: 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) @@ -21646,7 +21660,6 @@ 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) -Compiling dftg_quadv0b_adft.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/dftgrad' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/dftgrad' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -21662,6 +21675,10 @@ Compiling tddft_init.F... Compiling tddft_memory.F... Compiling tddft_iguess.F... +Compiling tddft_dump.F... +Compiling tddft_davidson.F... +Compiling tddft_transfm.F... +Compiling tddft_contract.F... tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -21670,7 +21687,15 @@ 105 | if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_dump.F... +tddft_iguess.F:172:64: + + 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) + | 2 +...... + 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling tddft_epsilon.F... tddft_input.F:414:56: 170 | if (.not.rtdb_get(rtdb,'tddft:singlet',mt_log,1,singlet)) @@ -21679,9 +21704,7 @@ 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_davidson.F... -Compiling tddft_transfm.F... -Compiling tddft_contract.F... +Compiling tddft_subspace.F... tddft_energy.F:163:54: 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -21698,8 +21721,7 @@ 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_epsilon.F... -Compiling tddft_subspace.F... +Compiling tddft_diagon.F... tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -21772,15 +21794,6 @@ 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_diagon.F... -tddft_iguess.F:172:64: - - 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) - | 2 -...... - 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_davidson.F:262:51: 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) @@ -21795,6 +21808,9 @@ Compiling tddft_finalize.F... Compiling tddft_schmidt.F... Compiling tddft_fold.F... +Compiling tddft_bdtensor.F... +Compiling tddft_patch.F... +Compiling tddft_civecs_phase.F... tddft_analysis.F:241:46: 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -21811,6 +21827,7 @@ 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) +Compiling tddft_oscstr.F... tddft_analysis.F:1775:40: 1439 | + 1,osc_str)) then @@ -21827,16 +21844,10 @@ 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_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... tddft_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -21845,7 +21856,10 @@ 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_lanczos.F... +Compiling tddft_lanczos_tda.F... Compiling tddft_dipole.F... +Compiling tddft_prod_v.F... tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -21862,7 +21876,7 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_prod_v.F... +Compiling tddft_basis.F... tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -21871,6 +21885,7 @@ 144 | 1 calc_type_save)) calc_type_save=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' tddft_lanczos_tda.F:148:60: 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) @@ -21879,18 +21894,14 @@ 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:1119:20: - - 1119 | if (lvelok) then - | ^ -Warning: 'lvelok' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tddft_basis.F... -tddft_analysis.F:149:20: +tddft_prod_v.F:161:51: - 149 | logical lvelok ! check for division by zero in vel. gauge - | ^ -note: 'lvelok' was declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' + 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) + | 2 + 160 | & lecut = .false. + 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_basis.F:105:29: 61 | call int_init(rtdb, 1, cd_bas_han) @@ -21899,14 +21910,16 @@ 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_prod_v.F:161:51: +tddft_analysis.F:1119:20: - 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)). + 1119 | if (lvelok) then + | ^ +Warning: 'lvelok' may be used uninitialized [-Wmaybe-uninitialized] +tddft_analysis.F:149:20: + + 149 | logical lvelok ! check for division by zero in vel. gauge + | ^ +note: 'lvelok' was declared here 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' @@ -21921,9 +21934,6 @@ Compiling tddft_gradient.F... Compiling tddft_grad_init.F... Compiling tddft_grad_input.F... -Compiling tddft_grad_finalize.F... -Compiling tddft_grad_print_info.F... -Compiling tddft_grad_ints.F... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -21948,7 +21958,9 @@ 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_grad_print_header.F... +Compiling tddft_grad_finalize.F... +Compiling tddft_grad_print_info.F... +Compiling tddft_grad_ints.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -21957,7 +21969,7 @@ 45 | & 1,solve_thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tddft_grad_e.F... +Compiling tddft_grad_print_header.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -21982,6 +21994,7 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_grad_e.F... Compiling tddft_grad_root_e.F... Compiling tddft_grad_mo.F... Compiling tddft_grad_xy.F... @@ -21995,7 +22008,6 @@ Compiling tddft_grad_trans_ao2mo.F... Compiling tddft_grad_mat_to_vec.F... Compiling tddft_grad_solve.F... -Compiling tddft_grad_epsilon.F... tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -22004,7 +22016,21 @@ 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_grad_epsilon.F... Compiling tddft_grad_solve_product.F... +Compiling tddft_grad_solve_precond.F... +Compiling tddft_grad_compute_p.F... +tddft_grad_trans_ao2mo.F:199:72: + + 199 | blo(1) = (ip-1)*nroot+ir + | ^ +Warning: 'iroot' may be used uninitialized [-Wmaybe-uninitialized] +tddft_grad_trans_ao2mo.F:98:19: + + 98 | integer iroot ! the first root to be transformed + | ^ +note: 'iroot' was declared here +Compiling tddft_grad_compute_w.F... tddft_grad_trans_mo2ao.F:196:72: 196 | ahi(1) = ir @@ -22015,7 +22041,8 @@ 98 | integer iroot ! the first root to be transformed | ^ note: 'iroot' was declared here -Compiling tddft_grad_solve_precond.F... +Compiling tddft_grad_g.F... +Compiling tddft_grad_compute_dao.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -22024,21 +22051,10 @@ 125 | call ga_zero(g_Ax_3d_mo) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_grad_compute_p.F... -Compiling tddft_grad_compute_w.F... -Compiling tddft_grad_g.F... -tddft_grad_trans_ao2mo.F:199:72: - - 199 | blo(1) = (ip-1)*nroot+ir - | ^ -Warning: 'iroot' may be used uninitialized [-Wmaybe-uninitialized] -tddft_grad_trans_ao2mo.F:98:19: - - 98 | integer iroot ! the first root to be transformed - | ^ -note: 'iroot' was declared here -Compiling tddft_grad_compute_dao.F... +Compiling tddft_grad_compute_g.F... Compiling tddft_grad_get_dens.F... +Compiling tddft_grad_grad_1e.F... +Compiling tddft_grad_grad_2e.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -22047,15 +22063,9 @@ 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_compute_g.F... -Compiling tddft_grad_grad_1e.F... -Compiling tddft_grad_grad_2e.F... Compiling tddft_grad_make_2pdm.F... Compiling tddft_grad_print_result.F... Compiling tddft_grad_print_array.F... -Compiling tddft_grad_compute_energy.F... -Compiling tddft_grad_anti_symmetrize.F... -Compiling tddft_grad_gxc.F... tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -22080,6 +22090,9 @@ 932 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_grad_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... @@ -22098,6 +22111,8 @@ 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... tddft_grad_solve_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) @@ -22106,8 +22121,6 @@ 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_dfxc.F... -Compiling tddft_grad_quadv0b.F... Compiling tddft_grad_dvxc.F... Compiling tddft_grad_mpole.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft_grad' @@ -22129,10 +22142,18 @@ Compiling gridQpqPotential.F... Compiling grid_moments.F... Compiling zora_getv_EFGZ4_SR.F... -Compiling calc_zora_EFGZ4_SR.F... Compiling zora_getv_EFGZ4_SO.F... Compiling calc_zora_EFGZ4_SO.F... +Compiling calc_zora_EFGZ4_SR.F... Compiling dft_zora_NMR.F... +dft_zora_utils.F:281:32: + + 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis + | 2 +...... + 281 | & mt_log,1,skip_csAOev)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling zora_getv_NMRCS_SR.F... dft_zora_utils_so.F:284:29: @@ -22141,7 +22162,6 @@ 284 | call ga_dgop(20166103, ener_scal, 1, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling calc_zora_NMRCS_SR.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -22158,17 +22178,8 @@ 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling calc_zora_NMRCS_SR.F... Compiling dft_zora_EPR.F... -dft_zora_utils.F:281:32: - - 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis - | 2 -...... - 281 | & mt_log,1,skip_csAOev)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling dft_zora_EPR-NMR_tools.F... -Compiling zora_getv_EPR.F... dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -22179,14 +22190,8 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^ note: 'scf_dbl' was declared here -dft_zora_EPR.F:47:32: - - 47 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_zora_EPR-NMR_tools.F... +Compiling zora_getv_EPR.F... dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -22243,8 +22248,15 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). +dft_zora_EPR.F:47:32: + + 47 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling calc_zora_EPR.F... -Compiling dft_zora_Hyperfine.F... dft_zora_NMR.F:1086:37: 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis @@ -22261,8 +22273,8 @@ 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_zora_Hyperfine.F... Compiling zora_getv_HFine.F... -Compiling calc_zora_HFine.F... dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) @@ -22283,7 +22295,6 @@ 458 | integer noc1 ! Total # of occupied MOs | ^ note: 'noc1' declared here -Compiling zora_getv_sf.F... dft_zora_EPR.F:376:72: 376 | factor=(-0.25d0)*coeffpol*ppt @@ -22294,6 +22305,7 @@ 339 | double precision toac(2),coeffpol,toscale | ^ note: 'coeffpol' was declared here +Compiling calc_zora_HFine.F... dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -22310,6 +22322,25 @@ 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +dft_zora_Hyperfine.F:1515:38: + + 1504 | $ 1,hfineatoms)) + | 2 +...... + 1515 | $ hfineatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_Hyperfine.F:48:32: + + 48 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 1504 | $ 1,hfineatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling zora_getv_sf.F... +Compiling zora_getv_so.F... +Compiling calc_EFG.F... zora_getv_sf.F:293:72: 293 | g_dens(1)=g_dens0(1) @@ -22320,14 +22351,6 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[0]' 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) zora_getv_sf.F:294:72: 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) @@ -22338,16 +22361,8 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -dft_zora_Hyperfine.F:48:32: - - 48 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 1504 | $ 1,hfineatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling zora_getv_so.F... -Compiling calc_EFG.F... +Compiling calc_zora_sf.F... +Compiling calc_zora_so.F... dft_zora_Hyperfine.F:814:72: 814 | & nexc) @@ -22358,8 +22373,6 @@ 782 | integer l_zetanuc,k_zetanuc | ^ note: 'k_zetanuc' declared here -Compiling calc_zora_sf.F... -Compiling calc_zora_so.F... Compiling calc_zora_facs.F... zora_getv_so.F:282:72: @@ -22434,7 +22447,6 @@ Compiling matutils.F... Compiling dmat_io.F... Compiling zmat_diag.F... -Compiling zmat_inv.F... pack_buffer2ga.F:138:39: 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -22443,7 +22455,7 @@ 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling zmat_checksum.F... +Compiling zmat_inv.F... pack_ga2buffer.F:133:39: 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -22452,20 +22464,20 @@ 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling zmat_checksum.F... Compiling zmat_spectral_range.F... dmat_io.F:52:72: 52 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling zmat_max_abs_elem.F... dmat_io.F:154:72: 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling zmat_max_abs_elem.F... Compiling zmat_compare.F... -Compiling elem_compare.F... zmat_checksum.F:44:72: 44 | $ call errquit (pname//"n1 must equal n2") @@ -22476,12 +22488,13 @@ 55 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling elem_compare.F... +Compiling calc_array_partitioning.F... zmat_max_abs_elem.F:47:72: 47 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling calc_array_partitioning.F... zmat_inv.F:240:72: 240 | $ call errquit (pname//"size of ainv must match size of a") @@ -22492,26 +22505,6 @@ 62 | $ call errquit (pname//"size of ainv must match size of a") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_diag.F:591:72: - - 591 | $ call errquit (pname//"size of evecs must match size of mat") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_diag.F:451:72: - - 451 | $ call errquit (pname//"size of evecs must match size of mat") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_diag.F:66:72: - - 66 | $ call errquit (pname//"size of evecs must match size of mat") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_diag.F:701:72: - - 701 | $ call errquit (pname//"size of evecs must match size of mat") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) matutils.F:458:72: 458 | $ call errquit (pname//"n1 must equal n2") @@ -22560,6 +22553,26 @@ 920 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) +zmat_diag.F:591:72: + + 591 | $ call errquit (pname//"size of evecs must match size of mat") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_diag.F:451:72: + + 451 | $ call errquit (pname//"size of evecs must match size of mat") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_diag.F:66:72: + + 66 | $ call errquit (pname//"size of evecs must match size of mat") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_diag.F:701:72: + + 701 | $ call errquit (pname//"size of evecs must match size of mat") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/rt_tddft/matutils' 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 convert_d2z.o convert_z2d.o pack_buffer2ga.o pack_ga2buffer.o matutils.o dmat_io.o zmat_diag.o zmat_inv.o zmat_checksum.o zmat_spectral_range.o zmat_max_abs_elem.o zmat_compare.o elem_compare.o calc_array_partitioning.o @@ -22645,37 +22658,6 @@ | 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_restart.F... -Compiling rt_tddft_mocap.F... -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_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -22706,23 +22688,33 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +Compiling rt_tddft_mocap.F... Compiling rt_tddft_calc_dip_contribs.F... -rt_tddft_restart.F:240:29: +rt_tddft_movecs_import.F:330:72: - 237 | call ga_brdcst(100001, it_in, msglen, 0) - | 2 -...... - 240 | call ga_brdcst(100002, tt_in, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -rt_tddft_restart.F:284:31: + 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: - 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") - | 2 -...... - 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). + 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_excite.F:376:47: 376 | val = val * rt_tddft_hann_window (field, tt) @@ -22751,8 +22743,27 @@ 412 | call rt_tddft_vec_zero (fvec) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). -Compiling rt_tddft_spatialcap.F... -Compiling rt_tddft_spatial_potential.F... +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_restart.F:240:29: + + 237 | call ga_brdcst(100001, it_in, msglen, 0) + | 2 +...... + 240 | call ga_brdcst(100002, tt_in, msglen, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +rt_tddft_restart.F:284:31: + + 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") + | 2 +...... + 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). rt_tddft_calc_dip_contribs.F:207:25: 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) @@ -22761,7 +22772,6 @@ 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling rt_tddft_complex_evals.F... rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -22827,6 +22837,9 @@ 650 | $ charge_tot, trim(outstr)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +Compiling rt_tddft_spatialcap.F... +Compiling rt_tddft_spatial_potential.F... +Compiling rt_tddft_complex_evals.F... rt_tddft_project.F:221:72: 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) @@ -22904,7 +22917,6 @@ Compiling rt_tddft_input_visualization.F... Compiling rt_tddft_input_mocap.F... Compiling rt_tddft_input_spatialcap.F... -Compiling rt_tddft_input.F... rt_tddft_input_visualization.F:131:59: 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) @@ -22923,6 +22935,15 @@ 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) +Compiling rt_tddft_input.F... +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)) @@ -22947,14 +22968,16 @@ 239 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmax',mt_dbl,3,qmax)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_input_mocap.F:120:61: +rt_tddft_input_spatialcap.F:212:72: - 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) - | 2 -...... - 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). + 212 | qmin(1) = qmin(1)*posconv + | ^ +Warning: 'posconv' may be used uninitialized [-Wmaybe-uninitialized] +rt_tddft_input_spatialcap.F:37:33: + + 37 | double precision :: posconv + | ^ +note: 'posconv' was declared here rt_tddft_input.F:136:22: 65 | $ mt_int,1,nfields)) @@ -22978,16 +23001,6 @@ 404 | $ "invalid exponentiation method: "//method) | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -rt_tddft_input_spatialcap.F:212:72: - - 212 | qmin(1) = qmin(1)*posconv - | ^ -Warning: 'posconv' may be used uninitialized [-Wmaybe-uninitialized] -rt_tddft_input_spatialcap.F:37:33: - - 37 | double precision :: posconv - | ^ -note: 'posconv' was declared here rt_tddft_input_excite.F:223:72: 223 | call rt_tddft_excite_rtdb_put (rtdb, nexcites, excite) @@ -23009,11 +23022,14 @@ Compiling rt_tddft_init_geoms.F... Compiling rt_tddft_init_rtdb.F... Compiling rt_tddft_init_check_params.F... +Compiling rt_tddft_init_overlap_canorg.F... +Compiling rt_tddft_init_common.F... rt_tddft_init_coulcdfit.F:217:72: 217 | params%iwhat_max = iwhat_max | ^ Warning: 'iwhat_max' is used uninitialized [-Wuninitialized] +Compiling rt_tddft_clean.F... rt_tddft_init_coulcdfit.F:39:23: 39 | integer iwhat_max @@ -23039,8 +23055,7 @@ 44 | integer fd | ^ note: 'fd' was declared here -Compiling rt_tddft_init_overlap_canorg.F... -Compiling rt_tddft_init_common.F... +Compiling task_rt_tddft.F... rt_tddft_init_rtdb.F:38:22: 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// @@ -23049,8 +23064,6 @@ 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)). -Compiling rt_tddft_clean.F... -Compiling task_rt_tddft.F... rt_tddft_init_check_params.F:41:72: 41 | call rt_tddft_init_check_fields (params) @@ -23111,18 +23124,18 @@ Compiling prop_euler.F... Compiling prop_magnus_exp_bch.F... Compiling prop_magnus_exp_bch_scaled.F... +Compiling prop_magnus_ord2_interpol.F... exp_diag.F:66:72: 66 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -Compiling prop_magnus_ord2_interpol.F... -Compiling prop_magnus_ord2_step.F... exp_pseries.F:81:72: 81 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) +Compiling prop_magnus_ord2_step.F... Compiling prop_rk4.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/rt_tddft/propagators' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -23334,6 +23347,8 @@ Compiling ga_by_shells.F... Compiling xf3ci_step12.F... Compiling xf3ci_step3.F... +Compiling xform_3cints.F... +Compiling occ_ranges.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -23342,8 +23357,6 @@ 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 xform_3cints.F... -Compiling occ_ranges.F... Compiling rimp2_xf.F... Compiling close_3ci.F... Compiling open_3ci.F... @@ -23354,7 +23367,17 @@ Compiling lnblnk.f... Compiling max_v_diag.F... Compiling rimp2_parm.F... +rimp2.F:130:54: + + 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling rimp2_timers.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) ) @@ -23363,16 +23386,6 @@ 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling pr_corr_map.F... -Compiling prog_report.F... -rimp2.F:130:54: - - 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling xf3ci_mem12.F... Compiling iamax.f... Compiling rimp2_e_mem.F... @@ -23411,12 +23424,12 @@ 31 | IF (LSYM) THEN | ^ Warning: 'lsym' may be used uninitialized [-Wmaybe-uninitialized] +Compiling stpr_driver.F... stpr_chkhess.F:11:18: 11 | LOGICAL LSYM | ^ note: 'lsym' was declared here -Compiling stpr_driver.F... Compiling stpr_fndmde.F... Compiling stpr_formup.F... Compiling stpr_gmass.f... @@ -23426,11 +23439,10 @@ Compiling stpr_face.F... Compiling stpr_locate.f... Compiling stpr_matout.f... -Compiling stpr_mkstep.F... Compiling stpr_mgeom.f... +Compiling stpr_mkstep.F... Compiling stpr_mktri.f... Compiling stpr_output.F... -Compiling stpr_place.F... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -23439,6 +23451,7 @@ 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_place.F... stpr_face.F:454:62: 437 | if (.not.rtdb_put(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -23548,6 +23561,17 @@ Compiling lbfgs-b.F... Compiling lbfgs-b_driver.F... Compiling lbfgs_driver.F... +Compiling lbfgs_utils.F... +Compiling socket_driver.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/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.F:4127:50: 4125 | do 30 j = 2, n @@ -23638,15 +23662,22 @@ 578 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_12' at (1) -Compiling lbfgs_utils.F... -lbfgs_driver.F:86:57: +socket_driver.F:150:42: - 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) - | 2 + 121 | call util_talker_read(sock,msg,12) + | 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)). + 150 | call util_talker_read(sock,unita,n1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +socket_driver.F:190:43: + + 143 | call util_talker_write(sock,statebuffer,12) + | 2 +...... + 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(*)). oniom.F:186:11: 88 | $ usesymmol)) usesymmol=.false. @@ -23663,29 +23694,26 @@ 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 socket_driver.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/driver' -socket_driver.F:150:42: - - 121 | call util_talker_read(sock,msg,12) - | 2 -...... - 150 | call util_talker_read(sock,unita,n1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -socket_driver.F:190:43: - - 143 | call util_talker_write(sock,statebuffer,12) - | 2 -...... - 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.F:3121:41: 3121 | integer pointr,m2,col2,ibd,jy,js,i,j,k | ^ Warning: 'ibd' may be used uninitialized [-Wmaybe-uninitialized] +lbfgs-b.F:1464:72: + + 1464 | t(nbreak) = tl/(-neggi) + | ^ +Warning: 'tl' may be used uninitialized [-Wmaybe-uninitialized] +lbfgs-b.F:1392:28: + + 1392 | + tu,tl,wmc,wmp,wmw,ydot,tj,tj0,neggi,sbgnrm + | ^ +note: 'tl' was declared here +lbfgs-b.F:1392:25: + + 1392 | + tu,tl,wmc,wmp,wmw,ydot,tj,tj0,neggi,sbgnrm + | ^ +Warning: 'tu' may be used uninitialized [-Wmaybe-uninitialized] opt_drv.F:3480:23: 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) @@ -23725,21 +23753,6 @@ 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -lbfgs-b.F:1464:72: - - 1464 | t(nbreak) = tl/(-neggi) - | ^ -Warning: 'tl' may be used uninitialized [-Wmaybe-uninitialized] -lbfgs-b.F:1392:28: - - 1392 | + tu,tl,wmc,wmp,wmw,ydot,tj,tj0,neggi,sbgnrm - | ^ -note: 'tl' was declared here -lbfgs-b.F:1392:25: - - 1392 | + tu,tl,wmc,wmp,wmw,ydot,tj,tj0,neggi,sbgnrm - | ^ -Warning: 'tu' may be used uninitialized [-Wmaybe-uninitialized] opt_drv.F:4333:72: 4333 | RX = (RXI + ix*amatangs(1,1)+iy*amatangs(1,2)+iz*amatangs(1,3)) @@ -23845,8 +23858,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/deloc' Making all in mepgs 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_drv.F... mepgs_drv.F:2728:11: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) @@ -24299,6 +24312,10 @@ Compiling ccden_interm4.F... Compiling aoccsd2.F... Compiling ccsd_itm.F... +Compiling ccsd_t2pm.F... +Compiling ccsd_pampt2.F... +Compiling ccsd_itm_omp.F... +Compiling ccsd_pampt3.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -24315,11 +24332,9 @@ 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_itm_omp.F... -Compiling ccsd_t2pm.F... -Compiling ccsd_pampt2.F... -Compiling ccsd_pampt3.F... Compiling ccsd_idx1.F... +Compiling ccsd_idx2.F... +Compiling ccsd_idx34.F... aoccsd2.F:319:11: 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -24328,8 +24343,6 @@ 319 | A ccsd_omp_threads)) ccsd_omp_threads=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ccsd_idx2.F... -Compiling ccsd_idx34.F... Compiling ccsd_tengy.F... ccsd_t2pm.F:436:38: @@ -24361,12 +24374,13 @@ Compiling ccsd_trpdrv_omp_mixprec.F... Compiling moints_trp.F... Compiling ccsd.F... +Compiling ccsd_aux.F... +Compiling ccsd_get_param.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling ccsd_aux.F... moints_trp.F:141:72: 141 | $ call errquit('moints_trp: cannot get basis info',0,BASIS_ERR) @@ -24497,7 +24511,6 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling ccsd_get_param.F... ccsd_get_param.F:21:22: 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. @@ -24509,6 +24522,7 @@ Compiling ccsd_iterdrv2.F... Compiling ccsd_mktask.F... Compiling ccsd_mkt2.F... +Compiling ccsd_pdiis.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -24525,7 +24539,6 @@ 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_pdiis.F... Compiling ccsd_trpmo.F... Compiling ccsd_rdtrpo.F... Compiling qstat.F... @@ -24613,8 +24626,8 @@ Compiling ccsd_tzinta.F... Compiling ccsd_tzintb.F... Compiling ccsd_mem.F... -Compiling ccsd_pstat.F... Compiling convert_single_double.F... +Compiling ccsd_pstat.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' @@ -24648,8 +24661,6 @@ Compiling vib_tors.F... Compiling vib_transp.F... Compiling vib_vib.F... -Compiling vib_wmatrix.F... -Compiling vib_wrtfreq.F... vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then @@ -24658,9 +24669,14 @@ 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling vib_wmatrix.F... +Compiling vib_wrtfreq.F... Compiling vib_zmatin.F... Compiling vib_intense.F... Compiling vib_istep.F... +Compiling vib_thermo.F... +Compiling vib_phonon.F... +Compiling vib_zone_input.F... vib_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) @@ -24669,11 +24685,6 @@ 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)). -Compiling vib_thermo.F... -Compiling vib_phonon.F... -Compiling vib_zone_input.F... -Compiling vib_input.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/vib' vib_istep.F:252:33: 248 | & mt_dbl,1,step_size)) then @@ -24682,14 +24693,8 @@ 252 | & mt_log,1,overwrite_files)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -vib_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)). +Compiling vib_input.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/vib' vib_input.F:70:51: 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) @@ -24698,6 +24703,14 @@ 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +vib_zone_input.F:138:26: + + 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) + | 2 +...... + 138 | > dbl_mb(kvs(1)))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -24785,6 +24798,7 @@ 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling mcscf_ohvao.F... mcscf_b.F:97:51: 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) @@ -24793,15 +24807,6 @@ 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling mcscf_ohvao.F... -mcscf_ci.F:158:59: - - 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) - | 2 -...... - 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mcscf.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) @@ -24818,21 +24823,19 @@ 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) Compiling mcscf_ohvmo.F... Compiling mcscf_orb.F... Compiling mcscf_prcnd.F... Compiling mcscf_debug.F... Compiling mcscf_input.F... -Making all in detci -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mcscf/detci' -mcscf_input.F:75:59: - - 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mcscf_fock.F:576:40: 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) @@ -24841,6 +24844,16 @@ 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +mcscf_input.F:75:59: + + 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) + | 2 +...... + 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Making all in detci +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mcscf/detci' mcscf_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then @@ -24971,9 +24984,10 @@ Compiling pre_ang.F... Compiling pre_atmscn.F... Compiling pre_atnam.F... -Compiling pre_atnum.F... Compiling pre_atom_index.F... +Compiling pre_atnum.F... Compiling pre_atrad.F... +Compiling pre_atype.F... pre_admin.F:178:72: 178 | return @@ -24984,7 +24998,6 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here -Compiling pre_atype.F... Compiling pre_base.F... Compiling pre_bnd.F... Compiling pre_bonds.F... @@ -25012,11 +25025,6 @@ Compiling pre_excl.F... Compiling pre_ffield.F... Compiling pre_fix.F... -Compiling pre_frgsiz.F... -Compiling pre_frgrd.F... -Compiling pre_gensgm.F... -Compiling pre_his.F... -Compiling pre_hnames.F... pre_collaps.F:278:72: 278 | xs(k,i)=xs(k,i)+root*tran(k) @@ -25047,16 +25055,45 @@ 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) | ^ note: 'tran[2]' was declared here +Compiling pre_frgsiz.F... +Compiling pre_frgrd.F... +Compiling pre_gensgm.F... +Compiling pre_his.F... +Compiling pre_hnames.F... Compiling pre_hybrid.F... Compiling pre_imp.F... Compiling pre_input.F... Compiling pre_links.F... +Compiling pre_master.F... +Compiling pre_merge.F... pre_links.F:251:9: 251 | if(pre_protein(cseq(1,i))) goto 14 | 1 Warning: Missing actual argument for argument '_formal_15' at (1) -Compiling pre_master.F... +Compiling pre_misfit.F... +Compiling pre_mkfrg.F... +Compiling pre_mklist.F... +pre_merge.F:88:37: + + 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 + | ^ +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_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -25107,31 +25144,11 @@ 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_merge.F... -Compiling pre_misfit.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_mkfrg.F... -Compiling pre_mklist.F... Compiling pre_mknoe.F... +Compiling pre_mkrst.F... +Compiling pre_mkseq.F... +Compiling pre_mksgm.F... +Compiling pre_mktop.F... pre_ffield.F:264:9: 264 | if(icomb.ne.jcomb) then @@ -25142,10 +25159,6 @@ 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb | ^ note: 'jcomb' was declared here -Compiling pre_mkrst.F... -Compiling pre_mkseq.F... -Compiling pre_mksgm.F... -Compiling pre_mktop.F... Compiling pre_modify.F... Compiling pre_multip.F... Compiling pre_namiup.F... @@ -25174,6 +25187,7 @@ 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 @@ -25214,7 +25228,6 @@ 108 | if(.not.rtdb_get(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling pre_select.F... pre_select.F:45:40: 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) @@ -25242,8 +25255,8 @@ Compiling pre_wrtpdb.F... Compiling pre_wrtpmf.F... Compiling pre_wrtpov.F... -Compiling pre_wrtseq.F... Compiling pre_wrtrst.F... +Compiling pre_wrtseq.F... Compiling pre_wrtsgm.F... Compiling pre_wrttop.F... Compiling pre_wrtxyz.F... @@ -25275,6 +25288,7 @@ Compiling esp_input.F... Compiling esp_malloc.F... Compiling esp_matinv.F... +Compiling esp_out.F... esp_grid.F:70:31: 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -25307,12 +25321,10 @@ 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling esp_out.F... Compiling esp_plt.F... Compiling esp_rms.F... Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... -Compiling esp_jacobi.F... esp_rtdbin.F:67:53: 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 @@ -25337,6 +25349,7 @@ 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling esp_jacobi.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/esp' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/esp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libesp.lock @@ -25352,14 +25365,6 @@ 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, @@ -25376,14 +25381,25 @@ 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[5]: 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/dft' +Compiling xc_d2expl.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' Compiling hess_anal.F... Compiling hess_init.F... Compiling hess_energyinit.F... Compiling hess_check.F... Compiling nucdd_cont.F... +Compiling nucdd_calc.F... hess_energyinit.F:63:60: 32 | $ call errquit('hess_energyinit: theory not specified',555, @@ -25408,19 +25424,8 @@ 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 nucdd_calc.F... Compiling oned_calc.F... -hess_check.F:53:57: - - 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) - | 2 -...... - 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling onedd_cont.F... -Compiling get_wdens.F... -hess_init.F:203:57: +hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) | 2 @@ -25428,6 +25433,7 @@ 203 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling onedd_cont.F... hess_init.F:244:55: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -25436,11 +25442,19 @@ 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hess_check.F:53:57: + + 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) + | 2 +...... + 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling get_wdens.F... Compiling onedd_calc.F... Compiling hess_dipder.F... Compiling twodd_cont.F... Compiling twodd_coul_ex.F... -Compiling xc_d2expl.F... Compiling shell_fock_build.F... Compiling shell_fock_build_cam.F... Compiling hess_cphf.F... @@ -25464,6 +25478,14 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling sx_dra.F... Compiling hess_wrt.F... +hess_cphf.F:1212:61: + + 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). sx_dra.F:105:51: 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) @@ -25473,19 +25495,10 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hess_restart.F... -hess_cphf.F:1212:61: - - 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling hess_hssout.F... Compiling hess_print.F... -Compiling uhf_fock_setup.F... Compiling hess_tidy.F... -Compiling uhf_fock_finish.F... +Compiling uhf_fock_setup.F... hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) @@ -25494,10 +25507,10 @@ 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling uhf_fock_finish.F... Compiling print_dens_bit.F... Compiling shell_fock_build_ext.F... Compiling hess_utils.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic' Compiling xc_cpks_coeff.F... Compiling xc_exit_index.F... @@ -25554,7 +25567,6 @@ Compiling upkcon.F... Compiling prtcon.f... Compiling wrtcon.f... -Compiling iodiff.F... tqlrat.f:145:72: 145 | h = g * p / r @@ -25575,6 +25587,7 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'c' was declared here +Compiling iodiff.F... Compiling bserch.F... Compiling readh.F... Compiling selci_renorm.f... @@ -25661,6 +25674,24 @@ Compiling rdhead.F... Compiling load.F... Compiling loada.F... +davids.F:185:26: + + 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) + | 2 +...... + 185 | call ga_brdcst(102, ndone, mitob(1), 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +davids.F:101:72: + + 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) + | 1 +Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) +davids.F:101:72: + + 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) + | 1 +Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -25704,24 +25735,6 @@ 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) -davids.F: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 mkinta.F... Compiling pconls.F... Compiling makeh.F... @@ -25775,7 +25788,30 @@ 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)). -Compiling slect.F... +ptidy.F:49:22: + + 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) + | 2 +...... + 49 | call snd(26, irange, mitob(21), node0, isync) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ptidy.F:74:25: + + 64 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 74 | call rcv(23, eptn, mdtob(nroot), len, islave, node, isync) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ptidy.F:78:25: + + 64 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -25808,30 +25844,7 @@ 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: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 slect.F... Compiling tester.F... Compiling mkdele.F... Compiling mkvc.F... @@ -25839,8 +25852,6 @@ Compiling mpdele.F... Compiling stool.F... Compiling restk.F... -Compiling restin.F... -Compiling orbanal.F... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -25849,7 +25860,6 @@ 74 | 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)). -Compiling selci_hpp.F... stool.F:77:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -25874,6 +25884,9 @@ 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling restin.F... +Compiling orbanal.F... +Compiling selci_hpp.F... Compiling mxma.f... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/selci' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/selci' @@ -25893,7 +25906,10 @@ Compiling dmat.F... Compiling errmem.F... Compiling get_dens.F... +Compiling dplot_input.F... Compiling get_charges.F... +Compiling dplot_defgrid.F... +Compiling dplot_dump.F... dplot.F:107:52: 87 | & lgaussian)) then @@ -25902,8 +25918,8 @@ 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling dplot_input.F... -Compiling dplot_defgrid.F... +Compiling dplot_dos.F... +Compiling ao_rdm_read.F... dplot_input.F:299:58: 295 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) @@ -25912,19 +25928,18 @@ 299 | If (.not.rtdb_put(rtdb,'dplot:Ext_From_To',mt_dbl,6,Ext_From_To)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling dplot_dump.F... -Compiling dplot_dos.F... -Compiling ao_rdm_read.F... Compiling get_transden.F... Compiling get_diffden.F... -dplot_dos.F:86:11: +ao_rdm_read.F:123:72: - 84 | & 1,nstep)) nstep=1000 - | 2 - 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, - 86 | & 1,sigma)) sigma=0.025d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 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 get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -25972,26 +25987,14 @@ 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.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: +dplot_dos.F:86:11: - 44 | Integer nGrid,k_Grid,l_Grid,nPoint,nAtom,iAtom,Atom_Off - | ^ -note: 'atom_off' was declared here + 84 | & 1,nstep)) nstep=1000 + | 2 + 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, + 86 | & 1,sigma)) sigma=0.025d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -26039,6 +26042,16 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dplot.F:448:72: + + 448 | Call ycopy(3*nAtom,Dbl_mb(k_xyz),1,Dbl_mb(k_Grid+3*Atom_Off),1) + | ^ +Warning: 'atom_off' may be used uninitialized [-Wmaybe-uninitialized] +dplot.F:44:61: + + 44 | Integer nGrid,k_Grid,l_Grid,nPoint,nAtom,iAtom,Atom_Off + | ^ +note: 'atom_off' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/dplot' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/dplot' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdplot.lock @@ -26056,6 +26069,7 @@ Compiling mp2_make_cphf_rhs.F... Compiling mp2_make_tot_dens.F... Compiling mp2_make_tot_wdens.F... +Compiling mp2_make_dip_mom.F... mp2_grad.F:44:54: 37 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -26064,9 +26078,10 @@ 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_make_dip_mom.F... Compiling mp2_pstat.F... Compiling mp2_input.F... +Compiling mp2_make_piy.F... +Compiling mp2_make_nos.F... mp2_grad_doit.F:179:51: 143 | if(rtdb_get(rtdb,'mp2:scratchdisk',mt_dbl,1,avail_file)) then @@ -26075,8 +26090,6 @@ 179 | if(.not.rtdb_get(rtdb,'mp2:npasses',mt_int,1,npass_first)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling mp2_make_piy.F... -Compiling mp2_make_nos.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mp2_grad' mp2_input.F:126:56: @@ -26171,9 +26184,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/qhop' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/qhop' Compiling qhop_setup.F... -Compiling qhop_dsite.F... Compiling qhop_asite.F... -Compiling qhop_prob.F... +Compiling qhop_dsite.F... qhop_setup.F:357:39-48: 357 | read(lfnhdb,1005) (zpef(numpar+1,i),i=1,6) @@ -26184,6 +26196,7 @@ 434 | write(lfntop,1005)(zpef(i,m),m=1,6) | 1 2 Warning: Array reference at (1) out of bounds (6 > 3) in loop beginning at (2) +Compiling qhop_prob.F... Compiling qhop_init.F... Compiling qhop_pindex.F... Compiling qhop_final.F... @@ -26223,7 +26236,6 @@ Compiling hnd_elpmap.F... Compiling hnd_eldmap.F... Compiling hnd_elpiso.F... -Compiling hnd_spind.F... hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -26240,7 +26252,12 @@ 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) +Compiling hnd_spind.F... Compiling hnd_elfcon.F... +Compiling hnd_elfcon_symm.F... +Compiling hnd_mtpcon.F... +Compiling hnd_mtpole.F... +Compiling prop_input.F... hnd_elfmap.F:140:35: 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) @@ -26249,7 +26266,6 @@ 140 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling hnd_elfcon_symm.F... hnd_elfmap.F:275:44: 274 | call ecce_print1('EField components',MT_DBL,elf,3) @@ -26257,17 +26273,6 @@ 275 | call ecce_print1('EField',MT_DBL,elfld,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling hnd_mtpcon.F... -Compiling hnd_mtpole.F... -hnd_spind.F:214:59: - - 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) - | 2 -...... - 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling prop_input.F... hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -26276,6 +26281,14 @@ 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_spind.F:214:59: + + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 2 +...... + 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) @@ -26293,14 +26306,6 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling prop.F... -hnd_mtpole.F:485:60: - - 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) - | 2 -...... - 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -26309,6 +26314,15 @@ 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling prp.F... +hnd_mtpole.F:485:60: + + 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) + | 2 +...... + 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_mtpole.F:938:72: 938 | do i = 1, ndens @@ -26319,7 +26333,7 @@ 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here -Compiling prp.F... +Compiling hnd_mulken.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -26328,6 +26342,7 @@ 941 | call ga_get(g_a,i,i,i,i,val,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling wnbofile.F... hnd_efgmap_z4.F:947:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -26360,27 +26375,14 @@ 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_mulken.F... -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... -wgshiftfile.F:316:72: - - 316 | open (lfn, file=fname_gshift, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wgshiftfile.F:85:17: - - 85 | integer lfn - | ^ -note: 'lfn' was declared here Compiling hnd_prop_dens_make.F... Compiling hnd_property.F... -Compiling giaofock.F... hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -26397,6 +26399,18 @@ 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling giaofock.F... +Compiling hnd_giaox.F... +wshldfile.F:296:72: + + 296 | open (lfn, file=fname_shield, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +wshldfile.F:73:17: + + 73 | integer lfn + | ^ +note: 'lfn' was declared here whypfile.F:302:72: 302 | open (lfn, file=fname_hyp, status='unknown') @@ -26407,18 +26421,18 @@ 82 | integer lfn | ^ note: 'lfn' was declared here -Compiling hnd_giaox.F... -wshldfile.F:296:72: +Compiling hnd_hyperfine_zora.F... +wgshiftfile.F:316:72: - 296 | open (lfn, file=fname_shield, status='unknown') + 316 | open (lfn, file=fname_gshift, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wshldfile.F:73:17: +wgshiftfile.F:85:17: - 73 | integer lfn + 85 | integer lfn | ^ note: 'lfn' was declared here -Compiling hnd_hyperfine_zora.F... +Compiling hnd_gshift_zora.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -26435,7 +26449,6 @@ 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_gshift_zora.F... Compiling hnd_giaox_zora.F... giaofock.F:930:72: @@ -26449,15 +26462,11 @@ note: 'g_dens0' was declared here Compiling int_giao_1ega.F... Compiling giao_aotomo.F... -Compiling hnd_diag.F... -Compiling hnd_spinspin.F... -Compiling hnd_sdfc.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then | ^ Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hnd_psoten.F... int_giao_1ega.F:42:18: 42 | integer type @@ -26497,14 +26506,11 @@ 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_spinspin.F:318:54: - - 310 | call ecce_print1('index atom one',MT_INT,i,1) - | 2 -...... - 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling hnd_diag.F... +Compiling hnd_spinspin.F... +Compiling hnd_sdfc.F... +Compiling hnd_psoten.F... +Compiling hnd_dsoten.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -26515,7 +26521,14 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here -Compiling hnd_dsoten.F... +hnd_spinspin.F:318:54: + + 310 | call ecce_print1('index atom one',MT_INT,i,1) + | 2 +...... + 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling prop_atom.F... hnd_hyperfine_zora.F:307:32: @@ -26564,8 +26577,6 @@ Compiling aoresponse_driver.F... Compiling aoresponse_driver_new.F... Compiling int_mpole_1ega.F... -Compiling aoresponse.F... -Compiling aoresponse_beta.F... aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -26582,6 +26593,7 @@ 942 | if (.not.ga_destroy(g_vectors)) call | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling aoresponse.F... aoresponse_driver_new.F:256:21: 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -26590,24 +26602,6 @@ 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_write_roadata.F... -Compiling aoresponse_beta2.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_beta.F:568:58: - - 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). giaofock.F:503:72: 503 | cam_beta1 =factor_cam*cam_beta @@ -26628,15 +26622,26 @@ 366 | integer npol,ntot | ^ note: 'ntot' was declared here -aoresponse_beta2.F:452:58: +aoresponse.F:636:58: - 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 + 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 2 ...... - 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling aoresponse_beta.F... +Compiling aor_write_roadata.F... +Compiling aoresponse_beta2.F... Compiling fiao_f1_movecs.F... +aoresponse_beta.F:568:58: + + 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -26645,8 +26650,46 @@ 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)). +aoresponse_beta2.F:452:58: + + 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling aor_r1_tensor.F... Compiling aor_r1_tensor_giao.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 hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -26696,6 +26739,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling aor_r1_beta.F... +Compiling aor_r1_beta_anl.F... aor_r1_tensor.F:391:72: 391 | & g_temp) ! in : scratch GA array @@ -26706,53 +26750,22 @@ 128 | double precision ga_trace_diag,coeffre,coeffim | ^ note: 'coeffim' was declared here -hnd_hyperfine_zora.F:213:10: - - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -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 aor_r1_beta_anl.F... Compiling giao_b1_movecs.F... Compiling fiao_b1_movecs.F... -giao_b1_movecs.F:355:26: +fiao_b1_movecs.F:217:26: - 217 | & mt_int, 1,ndata)) call + 159 | & mt_int, 1,ndata)) call | 2 ...... - 355 | & mt_log, 1,.true.)) call + 217 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -fiao_b1_movecs.F:217:26: +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 get_vecB1.F... @@ -26762,15 +26775,6 @@ Compiling aoresponse_giao_rhs.F... Compiling get_alfaorbeta_reim.F... Compiling CalcPerturbedTDPmat1.F... -aor_get_giaoints.F:269:61: - - 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling CalcPerturbedTDPmat1_opt.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -26779,10 +26783,17 @@ 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling CalcPerturbedTDPmat1_opt.F... +aor_get_giaoints.F:269:61: + + 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling localization_driver.F... Compiling ibo_localization.F... -Compiling pm_localization.F... -Compiling hnd_vec_write.F... localization_driver.F:496:53: 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) @@ -26799,6 +26810,8 @@ 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling pm_localization.F... +Compiling hnd_vec_write.F... get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 @@ -26821,6 +26834,8 @@ note: 'ind2' was declared here Compiling giao_b1_movecs_tools.F... Compiling aor_r1_beta_anl_tools.F... +Compiling task_raman.F... +Compiling raman_input.F... get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -26841,8 +26856,6 @@ 206 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here -Compiling task_raman.F... -Compiling raman_input.F... raman_input.F:93:58: 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) @@ -26853,40 +26866,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling raman.F... Compiling waimfile.F... -Compiling hnd_eldmap_grid.F... -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)). -task_raman.F:525:51: - - 487 | & rmmodes*4, rminfo(1,1))) - | 2 -...... - 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_raman.F:1268:14: - - 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 - | 2 -...... - 1268 | $ gamwidth_in)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling prop_moldenfile.F... ibo_localization.F:633:9: 633 | if(noff+n1 > nbf) call errquit (pname// @@ -26917,6 +26896,40 @@ 66 | integer n1, n2, nsing, noff | ^ note: 'n2' declared here +Compiling hnd_eldmap_grid.F... +Compiling prop_moldenfile.F... +waimfile.F:618:61: + + 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) + | 2 +...... + 618 | $ , MT_DBL,1,etot)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +hnd_eldmap_grid.F:111:35: + + 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) + | 2 +...... + 111 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_raman.F:525:51: + + 487 | & rmmodes*4, rminfo(1,1))) + | 2 +...... + 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_raman.F:1268:14: + + 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 + | 2 +...... + 1268 | $ gamwidth_in)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). giao_b1_movecs_tools.F:78:60: 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) @@ -26926,6 +26939,7 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling prop_grid.F... +Compiling prop_polfromsos.F... raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -26942,7 +26956,14 @@ 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling prop_polfromsos.F... +prop_grid.F:38:55: + + 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then + | 2 +...... + 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hnd_gshift_zora.F:5074:34: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -26963,14 +26984,6 @@ 5075 | & val_ov_1e,val_ov_eSji | ^ Warning: 'val_ov_1e' is used uninitialized [-Wuninitialized] -prop_grid.F:38:55: - - 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then - | 2 -...... - 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hnd_gshift_zora.F:2125:72: 2125 | & natoms,oskel) @@ -27008,7 +27021,6 @@ Compiling solv_data.F... Compiling cosmo_smd_output.F... Compiling cosmo_vem_output.F... -Compiling cosmo_lebedev.F... mnsol_interface.F:62:58: 54 | if (.not. rtdb_put(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) @@ -27017,6 +27029,7 @@ 62 | if (.not. rtdb_put(rtdb, 'cosmo:dcds', mt_dbl,3*nat,dcds)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling cosmo_lebedev.F... Compiling cosmo_fibonacci.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/solvation' mnsol.F:158:72: @@ -27084,6 +27097,7 @@ Compiling cosmo_tidy.F... Compiling cosmo_def_radii.F... Compiling cosmo_charges.F... +Compiling grad_hnd_cos.F... cosmo_input.F:181:51: 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -27092,10 +27106,8 @@ 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)). -Compiling grad_hnd_cos.F... Compiling hnd_cosmo_lib.F... Compiling hnd_coschg.F... -Compiling cosmo_thomson.F... cosmo_def_radii.F:271:52: 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -27136,6 +27148,7 @@ 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) +Compiling cosmo_thomson.F... cosmo_charges.F:102:55: 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) @@ -27210,14 +27223,6 @@ 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)) - | 2 -...... - 897 | if(.not.rtdb_put(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). grad_hnd_cos.F:419:72: 419 | $ *cosff((rr-rin(iat1))/(rout(iat1)-rin(iat1)))) @@ -27238,6 +27243,14 @@ 129 | double precision dE, qfac, fact, dx, dy, dz, rr | ^ note: 'fact' was declared here +hnd_cosmo_lib.F:897:55: + + 894 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) + | 2 +...... + 897 | if(.not.rtdb_put(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_cosmo_lib.F:612:32: 612 | $ iangleb.lt.1.and.fibonacci.lt.1) then @@ -27275,14 +27288,6 @@ Compiling nwpw_default.F... Compiling nwpw_vectors_input.F... Making all in 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)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib' nwpw_vectors_input.F:243:51: @@ -27300,6 +27305,14 @@ 262 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +nwpw_default.F:165:54: + + 151 | > frac_coord) + | 2 +...... + 165 | > btdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). nwpw_input.F:436:53: 349 | 1510 if (.not.rtdb_put(rtdb,'pspw_qmmm_auxon',mt_log,1,.true.)) @@ -27927,11 +27940,11 @@ Compiling trans.F... Compiling D3dB_pfft.F... Compiling D3dBs_pfft.F... -Compiling D3dB-mpi.F... hilbert.c: In function 'hilbert2d': hilbert.c:137:15: warning: variable 'direction' set but not used [-Wunused-but-set-variable] 137 | int start,direction; | ^~~~~~~~~ +Compiling D3dB-mpi.F... Compiling D3dBs-mpi.F... hilbert.c: In function 'hilbert_dir': hilbert.c:280:11: warning: 'direction' may be used uninitialized [-Wmaybe-uninitialized] @@ -27940,6 +27953,92 @@ hilbert.c:162:9: note: 'direction' was declared here 162 | int direction,parent_direction, | ^~~~~~~~~ +D3dBs-new.F:41:62: + + 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) + | 2 +...... + 41 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:96:62: + + 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) + | 2 +...... + 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:96:64: + + 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) + | 2 +...... + 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:573:72: + + 573 | call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:582:72: + + 582 | call zeroend_sfftb(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:641:72: + + 641 | call cshift1_sfftb(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:647:72: + + 647 | call zeroend_sfftb(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:673:31: + + 578 | call srfftb(nx(nb),A(indx),scpl_mb(tmpx(1,nb))) + | 2 +...... + 673 | call srfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:686:31: + + 513 | call scfftb(nz(nb),scpl_mb(tmp2(1)),scpl_mb(tmpz(1,nb))) + | 2 +...... + 686 | call scfftb(ny,A(1,i),tmpy) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:852:72: + + 852 | call cshift_sfftf(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:956:72: + + 956 | call cshift_sfftf(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:1015:31: + + 850 | call srfftf(nx(nb),A((j-1)*nxh+1),scpl_mb(tmpx(1,nb)+offset)) + | 2 +...... + 1015 | call srfftf(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:1028:31: + + 879 | > scpl_mb(tmpy(1,nb)+offset)) + | 2 +...... + 1028 | call scfftf(ny,A(1,i),tmpy) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -28026,92 +28125,14 @@ 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)). -D3dBs-new.F:41:62: - - 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) - | 2 -...... - 41 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:96:62: - - 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) - | 2 -...... - 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:96:64: - - 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) - | 2 -...... - 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:573:72: - - 573 | call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:582:72: - - 582 | call zeroend_sfftb(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:641:72: - - 641 | call cshift1_sfftb(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:647:72: - - 647 | call zeroend_sfftb(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:673:31: - - 578 | call srfftb(nx(nb),A(indx),scpl_mb(tmpx(1,nb))) - | 2 -...... - 673 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:686:31: - - 513 | call scfftb(nz(nb),scpl_mb(tmp2(1)),scpl_mb(tmpz(1,nb))) - | 2 -...... - 686 | call scfftb(ny,A(1,i),tmpy) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:852:72: - - 852 | call cshift_sfftf(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:956:72: - - 956 | call cshift_sfftf(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:1015:31: - - 850 | call srfftf(nx(nb),A((j-1)*nxh+1),scpl_mb(tmpx(1,nb)+offset)) - | 2 -...... - 1015 | call srfftf(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:1028:31: +D3dB_pfft.F:4018:35: - 879 | > scpl_mb(tmpy(1,nb)+offset)) - | 2 + 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) + | 2 ...... - 1028 | call scfftf(ny,A(1,i),tmpy) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). + 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)). D3dBs_pfft.F:972:24: 972 | call srfftf(nx,A(1,i),tmpx) @@ -28176,14 +28197,6 @@ 1987 | call srfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dB_pfft.F:4018:35: - - 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) - | 2 -...... - 4018 | call ycopy(4*nfft3d(1)*aqmax,0.0d0,0,dcpl_mb(atmp(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:2615:24: 2615 | call drfftf(nx,A(1,i),tmpx) @@ -29150,7 +29163,37 @@ Compiling psi_get_version.F... Compiling psi_get_header.F... Compiling cpsi_get_header.F... -Compiling rho_check_header.F... +cpsi_get_header.F:45:22: + + 44 | call iread(4,version,1) + | 2 + 45 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:48:22: + + 44 | call iread(4,version,1) + | 2 +...... + 48 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:57:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 56 | msglen = 3 + 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:63:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:53:22: 52 | call iread(4,version,1) @@ -29278,6 +29321,8 @@ 383 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rho_check_header.F... +Compiling get_psp_type.F... psi_get_header.F:53:25: 52 | call iread(4,version,1) @@ -29285,7 +29330,6 @@ 53 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling get_psp_type.F... psi_get_header.F:56:25: 52 | call iread(4,version,1) @@ -29342,37 +29386,6 @@ 141 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:45:22: - - 44 | call iread(4,version,1) - | 2 - 45 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:48:22: - - 44 | call iread(4,version,1) - | 2 -...... - 48 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:57:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 56 | msglen = 3 - 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:63:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rho_check_header.F:58:25: 57 | call iread(4,version,1) @@ -29551,6 +29564,7 @@ 1160 | call ycopy(9,0.0d0,0,a,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling c_G_init.F... lattice.f:1165:26: 1029 | call ycopy(9,unitg,1,ub,1) @@ -29583,25 +29597,8 @@ 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) -Compiling c_G_init.F... Compiling strfac.F... Compiling cstrfac.F... -c_balance.F:457:24: - - 390 | > A(indx), - | 2 -...... - 457 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -c_balance.F:475:24: - - 408 | > A(indx), - | 2 -...... - 475 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). balance.F:483:24: 416 | > A(indx), @@ -29618,6 +29615,22 @@ 501 | > A(indx), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). +c_balance.F:457:24: + + 390 | > A(indx), + | 2 +...... + 457 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +c_balance.F:475:24: + + 408 | > A(indx), + | 2 +...... + 475 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pack.F:2993:66: 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) @@ -29735,9 +29748,10 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/io' Making all in ion make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion' Making all in shake +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' Compiling center.f... Compiling ion_FixIon.F... Compiling incell1.f... @@ -29751,147 +29765,146 @@ Compiling seperate_molpsp.F... Compiling seperate_pointcharge.F... Compiling ion_scaling_atoms.F... -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 -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_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_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 -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' ion.F:815:15: 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) @@ -29934,12 +29947,6 @@ 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) -ion.F:1951:40: - - 1951 | integer function ion_rion_indx_ptr(indx) - | ^ -Warning: '__result_ion_rion_indx_ptr' may be used uninitialized [-Wmaybe-uninitialized] -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion' Compiling shake_chain.F... Compiling shake_chain2.F... Compiling shake_chain3.F... @@ -29951,12 +29958,18 @@ 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' +ion.F:1951:40: + + 1951 | integer function ion_rion_indx_ptr(indx) + | ^ +Warning: '__result_ion_rion_indx_ptr' may be used uninitialized [-Wmaybe-uninitialized] Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.a shake_chain.o shake_chain2.o shake_chain3.o shake_bonddiff.o shake_analysis.o molecular.o pspw_molecule.o pspw_atom.o pspw_bond.o echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.a /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.a make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.a center.o ion_FixIon.o incell1.o incell2.o incell3.o unfold.o xyz.o ion.o katm_list.o fcoord.o seperate_molpsp.o seperate_pointcharge.o ion_scaling_atoms.o @@ -29970,8 +29983,12 @@ Compiling pspsolve.c... Compiling hgh_parse.c... Compiling cpi_parse.c... -Compiling teter_parse.c... Compiling carter_parse.c... +Compiling teter_parse.c... +Compiling qmmm_parse.c... +Compiling get_word.c... +Compiling name.c... +Compiling loggrid.c... hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; @@ -29988,20 +30005,6 @@ hgh_parse.c:66:14: warning: unused variable 'nmax_l' [-Wunused-variable] 66 | int nmax_l[4]; | ^~~~~~ -In file included from pspsolve.c:19: -rpspsolve.c: In function 'rpspsolve_': -rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] - 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); - | ^~~~~~~~ -rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ hgh_parse.c:63:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] 63 | double rlocal_out; | ^~~~~~~~~~ @@ -30011,21 +30014,19 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ -Compiling qmmm_parse.c... -Compiling get_word.c... -Compiling name.c... cpi_parse.c: In function 'cpi_parse_': cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 99 | int argc,value; | ^~~~ -Compiling loggrid.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; +Compiling pred_cor.c... +Compiling spline.c... +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; | ^~~~ -teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] - 90 | double r0,xx; - | ^~ +qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] + 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; + | ^~~~~~~ carter_parse.c: In function 'carter_parse_': carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; @@ -30039,7 +30040,6 @@ carter_parse.c:87:14: warning: unused variable 'n' [-Wunused-variable] 87 | int n[10]; | ^ -Compiling pred_cor.c... carter_parse.c:86:17: warning: unused variable 'xx' [-Wunused-variable] 86 | double r0,xx; | ^~ @@ -30088,14 +30088,28 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ -Compiling spline.c... -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; +Compiling grids.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; | ^~~~ -qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] - 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; - | ^~~~~~~ +teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] + 90 | double r0,xx; + | ^~ +In file included from pspsolve.c:19: +rpspsolve.c: In function 'rpspsolve_': +rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] + 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); + | ^~~~~~~~ +rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ get_word.c: In function 'get_line': get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] 33 | if (c=='\n') @@ -30103,7 +30117,6 @@ get_word.c:28:11: note: 'c' was declared here 28 | int c,i; | ^ -Compiling grids.c... grids.c: In function 'dealloc_Grid': grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] 142 | printf(" address: %lx\n", grid); @@ -30119,6 +30132,11 @@ | long unsigned int Compiling atom.c... Compiling schrodin.c... +Compiling pauli.c... +pauli.c: In function 'R_Pauli_Fixed_E': +pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 365 | node, + | ^~~~ atom.c: In function 'solve_Atom': atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] 314 | int it, converged, sz; @@ -30131,12 +30149,9 @@ atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] 640 | int i, st; | ^~ -Compiling pauli.c... Compiling dirac.c... -pauli.c: In function 'R_Pauli_Fixed_E': -pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 365 | node, - | ^~~~ +Compiling zora.c... +Compiling dft.c... dirac.c: In function 'R_Dirac': dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] 43 | L2, L0, @@ -30158,8 +30173,6 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ -Compiling zora.c... -Compiling dft.c... zora.c: In function 'R_ZORA': zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] 45 | L2, L0, @@ -30175,6 +30188,13 @@ | ^~ Compiling dirac_exchange.c... Compiling perdew_wang.c... +perdew_wang.c: In function 'R_Perdew_Wang': +perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] + 46 | double sevensixth; + | ^~~~~~~~~~ +perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 45 | double onesixth; + | ^~~~~~~~ dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] 162 | m = (v1-v0)/(r1-r0); | ~~~^~~~ @@ -30188,13 +30208,14 @@ 141 | double r0,r1=0.0,v0,v1=0.0,m,b; | ^~ Compiling perdew_zunger.c... -perdew_wang.c: In function 'R_Perdew_Wang': -perdew_wang.c: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 vosko.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, + | ^~ 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; @@ -30205,11 +30226,8 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ -Compiling vosko.c... Compiling pbe_exchange.c... -Compiling pbe_correlation.c... vosko.c: In function 'R_Vosko': -Compiling revpbe_exchange.c... vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 86 | double two_to_onethird; | ^~~~~~~~~~~~~~~ @@ -30219,10 +30237,17 @@ vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ +Compiling pbe_correlation.c... pbe_exchange.c: In function 'R_PBE96_Exchange': pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ +Compiling revpbe_exchange.c... +Compiling revpbe_correlation.c... +revpbe_exchange.c: In function 'R_revPBE_Exchange': +revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 41 | double onethird,fourthird,twothird; + | ^~~~~~~~ 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; @@ -30230,11 +30255,7 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ -Compiling revpbe_correlation.c... -revpbe_exchange.c: In function 'R_revPBE_Exchange': -revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ +Compiling becke_exchange.c... 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; @@ -30242,13 +30263,7 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ -Compiling becke_exchange.c... -Compiling lyp_correlation.c... becke_exchange.c: In function 'R_Becke_Exchange': -lyp_correlation.c: In function 'R_LYP_Correlation': -lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] - 37 | double norm; - | ^~~~ becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; | ^~~~ @@ -30282,47 +30297,25 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ +Compiling lyp_correlation.c... +Compiling hamann.c... +lyp_correlation.c: In function 'R_LYP_Correlation': +lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] + 37 | double norm; + | ^~~~ lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] 27 | double smallnumber; | ^~~~~~~~~~~ -Compiling hamann.c... -schrodin.c: In function 'R_Schrodinger': -schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] - 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -schrodin.c:46:16: note: 'de' was declared here - 46 | double E, de, - | ^~ Compiling troullier.c... -Compiling xpansion.c... troullier.c: In function 'solve_Troullier': troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 191 | double al,amesh,rmax,Zion; | ^~~~~ -Compiling gaussj.c... -Compiling vanderbilt.c... -gaussj.c: In function 'gaussj': -gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] - 62 | if (irow != icol) - | ^ -gaussj.c:27:9: note: 'icol' was declared here - 27 | int icol,irow; - | ^~~~ -gaussj.c:62:12: warning: 'irow' may be used uninitialized [-Wmaybe-uninitialized] - 62 | if (irow != icol) - | ^ -gaussj.c:27:14: note: 'irow' was declared here - 27 | int icol,irow; - | ^~~~ -vanderbilt.c: In function 'solve_Vanderbilt': -vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 209 | double al,amesh,Zion; - | ^~~~~ +Compiling xpansion.c... pspsolve.c: In function 'pspsolve_': pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; | ^~~~~~~~~~ -Compiling xpansion2.c... hamann.c: In function 'solve_Hamann': hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 455 | R_Screening_Cut(Vc); @@ -30330,7 +30323,15 @@ hamann.c:209:23: note: 'w1l_prime' was declared here 209 | double *w1l,*w1l_prime, | ^~~~~~~~~ +Compiling gaussj.c... +Compiling vanderbilt.c... +Compiling xpansion2.c... Compiling psp1d.c... +vanderbilt.c: In function 'solve_Vanderbilt': +vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 209 | double al,amesh,Zion; + | ^~~~~ +Compiling generate_rho_semicore.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; @@ -30347,35 +30348,40 @@ 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... +gaussj.c: In function 'gaussj': +gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] + 62 | if (irow != icol) + | ^ +gaussj.c:27:9: note: 'icol' was declared here + 27 | int icol,irow; + | ^~~~ +gaussj.c:62:12: warning: 'irow' may be used uninitialized [-Wmaybe-uninitialized] + 62 | if (irow != icol) + | ^ +gaussj.c:27:14: note: 'irow' was declared here + 27 | int icol,irow; + | ^~~~ Compiling rhamann.c... -xpansion.c: In function 'get_c0_c10': -xpansion.c:341:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] - 341 | ddelta = -fdnew*ddelta/(fdnew-fdold); - | ~~~~~~^~~~~~~ -xpansion.c:281:12: note: 'ddelta' was declared here - 281 | double ddelta; - | ^~~~~~ 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... -xpansion.c: In function 'get_c0_c12': Making all in paw_atom +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/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; | ^~~~~ -xpansion.c:434:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] - 434 | ddelta = -fdnew*ddelta/(fdnew-fdold); +xpansion.c: In function 'get_c0_c10': +xpansion.c:341:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] + 341 | ddelta = -fdnew*ddelta/(fdnew-fdold); | ~~~~~~^~~~~~~ -xpansion.c:376:12: note: 'ddelta' was declared here - 376 | double ddelta; +xpansion.c:281:12: note: 'ddelta' was declared here + 281 | double ddelta; | ^~~~~~ -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -30393,6 +30399,13 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ +xpansion.c: In function 'get_c0_c12': +xpansion.c:434:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] + 434 | ddelta = -fdnew*ddelta/(fdnew-fdold); + | ~~~~~~^~~~~~~ +xpansion.c:376:12: note: 'ddelta' was declared here + 376 | double ddelta; + | ^~~~~~ rhamann.c: In function 'solve_RelHamann': rhamann.c:423:3: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 423 | R_Correlation_DFT (f, Vc, &ec, &pc); @@ -30406,6 +30419,17 @@ Compiling paw_basis.c... Compiling paw_scattering.c... Compiling paw_schrodin.c... +Compiling paw_pauli.c... +Compiling paw_kinetic_energy.c... +Compiling paw_orbitals.c... +Compiling paw_potential.c... +Compiling paw_dirac_exchange.c... +Compiling paw_vosko.c... +Compiling paw_hartree.c... +paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': +paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 356 | node, + | ^~~~ paw_atom_driver.c: In function 'paw_atom_driver_': paw_atom_driver.c:116:11: warning: unused variable 'full_filename' [-Wunused-variable] 116 | char *full_filename = (char *) malloc(m9+25+5); @@ -30521,7 +30545,6 @@ paw_atom_driver.c:84:20: warning: unused variable 'nrl' [-Wunused-variable] 84 | int Ngrid,nrl; | ^~~ -Compiling paw_pauli.c... paw_atom_driver.c:84:14: warning: unused variable 'Ngrid' [-Wunused-variable] 84 | int Ngrid,nrl; | ^~~~~ @@ -30561,12 +30584,10 @@ paw_atom_driver.c:75:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ -paw_atom.c: In function 'paw_init_paw_atom': -paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 316 | double *rgrid; - | ^~~~~ -Compiling paw_orbitals.c... -Compiling paw_kinetic_energy.c... +paw_scattering.c: In function 'paw_solve_paw_scattering': +paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 110 | int Ngrid; + | ^~~~~ paw_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; @@ -30575,8 +30596,11 @@ paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 645 | double max_phi; | ^~~~~~~ +paw_atom.c: In function 'paw_init_paw_atom': +paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 316 | double *rgrid; + | ^~~~~ paw_basis.c: In function 'paw_generate_projectors_blochl': -Compiling paw_potential.c... paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] 854 | double **test_matrix; | ^~~~~~~~~~~ @@ -30587,19 +30611,7 @@ paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 1453 | int Ngrid; | ^~~~~ -paw_scattering.c: In function 'paw_solve_paw_scattering': -paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 110 | int Ngrid; - | ^~~~~ -Compiling paw_dirac_exchange.c... -Compiling paw_vosko.c... -paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': -paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 356 | node, - | ^~~~ -Compiling paw_hartree.c... paw_orbitals.c: In function 'paw_solve_scattering_orbitals': -Compiling paw_core.c... paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 453 | double *rgrid; | ^~~~~ @@ -30610,6 +30622,7 @@ paw_potential.c:647:9: note: call to 'fclose' here 647 | fclose(fp); | ^~~~~~~~~~ +Compiling paw_core.c... Compiling paw_comp_charge.c... Compiling paw_ion.c... Compiling paw_matrix_elements.c... @@ -30695,32 +30708,23 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential' Making all in utilities make[5]: 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' Making all in paw_utilities make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/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... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_scf_mixing.F... Compiling nwpw_spline.F... Compiling nwpw_interp.F... -Compiling kerker_G.F... Compiling cpmd_properties.F... +Compiling kerker_G.F... Compiling nwpw_rdf.F... Compiling pair_dist.F... Compiling pair_dist2.F... -cpmd_properties.F:163:36: - - 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) - | 2 -...... - 163 | > mt_dbl,9,unita)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling pair_distab.F... Compiling auto_corr.F... -Compiling generate_unfolded_xyz.F... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -30728,6 +30732,15 @@ 61 | call Parallel_Brdcst_values(MASTER,9,unita) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cpmd_properties.F:163:36: + + 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) + | 2 +...... + 163 | > mt_dbl,9,unita)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling generate_unfolded_xyz.F... Compiling matrix.f... Compiling simp.F... Compiling is_sORd.F... @@ -30747,8 +30760,6 @@ Compiling log_integrate.F... Compiling nwpw_parse.F... Compiling nwpw_matrix_invert.F... -Compiling analysis_expansion_coef.F... -Compiling nwpw_double_factorial.F... cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) @@ -30757,6 +30768,8 @@ 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling analysis_expansion_coef.F... +Compiling nwpw_double_factorial.F... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -30769,6 +30782,7 @@ Compiling nwpw_talker.c... Compiling nwpw_expression.F... Compiling nwpw_emachine.c... +Compiling BA_memory.F... nwpw_talker.c: In function 'nwpw_talker_': nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] 62 | int sock = 0, valread; @@ -30777,20 +30791,8 @@ nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] 250 | int sock = 0, valread; | ^~~~~~~ -Compiling BA_memory.F... Compiling btdb.F... Compiling beom.F... -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_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -30799,6 +30801,7 @@ 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling task_paulsmatrix.F... nwpw_expression.F:82:58: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -30815,6 +30818,18 @@ 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]; + | ^~~~ +Compiling nwpw_cosmo.F... +nwpw_emachine.c: In function 'nwpw_emachine': +nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] + 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ nwpw_emachine.c: In function 'nwpw_fmachine': nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; @@ -30823,18 +30838,8 @@ nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] 971 | int i; | ^ -Compiling task_paulsmatrix.F... -Compiling nwpw_cosmo.F... Compiling nwpw_born.F... Compiling nwpw_cdft.F... -nwpw_cdft.F:65:32: - - 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) - | 2 -...... - 65 | > nion,dbl_mb(qcdft(1)))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling nwpw_fftpack3d.F... nwpw_fftpack3d.F:246:21: @@ -30892,6 +30897,14 @@ 344 | call dcfftf(nx,tmp,tmp(tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_cdft.F:65:32: + + 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) + | 2 +...... + 65 | > nion,dbl_mb(qcdft(1)))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwpw_born.F:156:60: 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) @@ -32485,7 +32498,6 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs' Making all in FEFF6L make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs/FEFF6L' -Compiling feff6Lib.F... Compiling md_xs_input.F... Compiling md_xs.F... md_xs_input.F:125:50: @@ -32504,6 +32516,7 @@ 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) @@ -32528,6 +32541,11 @@ 452 | if (.not.btdb_get(rtdb,'md_xs:rmax',mt_dbl,1,rmax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +feff6Lib.F:163:19: + + 163 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, + | 1 +Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] md_xs.F:271:13: 271 | if (mc_algorithm.eq.0) then @@ -32538,11 +32556,6 @@ 39 | integer seed,mc_napply,mc_ngroups,mc_group_size,mc_algorithm | ^ note: 'mc_algorithm' was declared here -feff6Lib.F:163:19: - - 163 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, - | 1 -Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] feff6Lib.F:9605:19: 9605 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, @@ -32573,6 +32586,7 @@ 4014 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, | 1 Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs' feff6Lib.F:11528:72: 11528 | fz1 = fzn+20.0d0*(fz3-fzn)*(blx-xbl+0.05d0) @@ -32583,7 +32597,6 @@ 11512 | xbl = 0.05d0 * (xjbl-1.0d0) - 8.8d0 | ^ note: 'xbl' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs' feff6Lib.F:2111:72: 2111 | xk0 = delk * (i-1) + xkmin @@ -32690,12 +32703,12 @@ Compiling nwpwxc_c_vs98.F... Compiling nwpwxc_c_lsda.F... Compiling nwpwxc_c_vwn1.F... -Compiling nwpwxc_c_vwn1_rpa.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) | ^ Warning: 'ccc' may be used uninitialized [-Wmaybe-uninitialized] +Compiling nwpwxc_c_vwn1_rpa.F... nwpwxc_c_tpss03.F:104:32: 104 | double precision zeta, ccc @@ -32710,9 +32723,6 @@ Compiling nwpwxc_vdw3b.F... Compiling nwpwxc_vdw3c.F... Compiling nwpwxcP_xc_b97.c... -Compiling nwpwxc_x_b97.F... -Compiling nwpwxc_c_b97.F... -Compiling nwpwxc_xc_kt1.F... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; @@ -32720,7 +32730,8 @@ nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ -Compiling nwpwxc_c_spbe.F... +Compiling nwpwxc_x_b97.F... +Compiling nwpwxc_c_b97.F... nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) @@ -32806,16 +32817,6 @@ 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling nwpwxc_x_ssbD_1.F... -Compiling nwpwxc_c_perdew81.F... -nwpwxc_vdw3b.F:1337:6: - - 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) - | ^ -Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] -Compiling nwpwxc_c_perdew86.F... -Compiling nwpwxc_x_pw91.F... -Compiling nwpwxc_x_pw6.F... 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; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -32828,12 +32829,34 @@ nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here 552 | double Gec_a0_ra,Gec_a0_rara; | ^~~~~~~~~ +Compiling nwpwxc_xc_kt1.F... +Compiling nwpwxc_c_spbe.F... +Compiling nwpwxc_x_ssbD_1.F... +Compiling nwpwxc_c_perdew81.F... +Compiling nwpwxc_c_perdew86.F... +nwpwxc_vdw3b.F:1337:6: + + 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] +Compiling nwpwxc_x_pw91.F... +Compiling nwpwxc_x_pw6.F... Compiling nwpwxc_x_b86b.F... Compiling nwpwxc_x_scan.F... Compiling nwpwxc_c_scan.F... ./build_dftd3a.sh using existing dftd3.tgz patching file nwpwxc_vdw3a.F +nwpwxc_vdw3b.F:1139:9: + + 1139 | if(nl.lt.2)then + | ^ +Warning: 'nl' may be used uninitialized [-Wmaybe-uninitialized] +nwpwxc_vdw3b.F:1109:23: + + 1109 | integer i,j,nn,nl + | ^ +note: 'nl' was declared here Compiling nwpwxc_vdw3a.F... nwpwxc_vdw3a.F:1785:41: @@ -32923,16 +32946,6 @@ 2605 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpwxc_vdw3b.F:1139:9: - - 1139 | if(nl.lt.2)then - | ^ -Warning: 'nl' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3b.F:1109:23: - - 1109 | integer i,j,nn,nl - | ^ -note: 'nl' was declared here nwpwxc_vdw3a.F:1972:13: 1972 | . -e6,-e8,edisp @@ -33001,8 +33014,8 @@ Making all in libraryps make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/libraryps' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/libraryps' -Compiling nwpw_libfile.F... Compiling nwpw_library.F... +Compiling nwpw_libfile.F... Compiling nwpw_set_library.F... nwpw_library.F:155:72: @@ -33058,6 +33071,13 @@ 805 | call ycopy(n*n,0.0d0,0,MM,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +rho_write.F:90:26: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_dmatrix.F:338:20: 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) @@ -33066,13 +33086,6 @@ 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) -rho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_dmatrix.F:269:22: 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) @@ -33081,6 +33094,14 @@ 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling rho_read.F... +psi_write.F:105:26: + + 104 | call iwrite(6,version,1) + | 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_read.F:93:25: 92 | call iread(5,version,1) @@ -33152,6 +33173,14 @@ 472 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F: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_read.F:475:22: 92 | call iread(5,version,1) @@ -33160,6 +33189,22 @@ 475 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F: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_read.F:483:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) @@ -33168,6 +33213,22 @@ 483 | 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_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_read.F:489:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) @@ -33176,6 +33237,22 @@ 489 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:583:26: + + 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:655:22: 92 | call iread(5,version,1) @@ -33208,71 +33285,23 @@ 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:105:26: - - 104 | call iwrite(6,version,1) - | 2 - 105 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:108:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 108 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:264:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 264 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:267:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 267 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:425:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 425 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:428:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 428 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:583:26: +rho_read.F:82:25: - 104 | call iwrite(6,version,1) - | 2 -...... - 583 | call iwrite(6,nfft,3) - | 1 + 81 | call iread(5,version,1) + | 2 + 82 | call iread(5,nfft,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:586:26: +rho_read.F:104:56: - 104 | call iwrite(6,version,1) - | 2 + 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 ...... - 586 | call iwrite(6,ne,2) - | 1 + 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rho_read.F... Compiling v_psi_read.F... +Compiling v_psi_write.F... v_psi_read.F:89:22: 88 | call iread(5,version,1) @@ -33304,22 +33333,6 @@ 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_psi_write.F... -rho_read.F:82:25: - - 81 | call iread(5,version,1) - | 2 - 82 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_read.F:104:56: - - 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_psi_write.F:101:26: 100 | call iwrite(6,version,1) @@ -33337,6 +33350,7 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling psi_new.F... Compiling v_psi_new.F... +Compiling psi_history.F... psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) @@ -33345,10 +33359,7 @@ 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling psi_history.F... Compiling psi_write_filename.F... -Compiling psi_read_filename.F... -Compiling polarizability.F... psi_write_filename.F:92:26: 91 | call iwrite(6,version,1) @@ -33380,8 +33391,8 @@ 246 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling berry_phase_pol.F... -Compiling rho_symmetrizer.F... +Compiling psi_read_filename.F... +Compiling polarizability.F... psi_read_filename.F:76:22: 75 | call iread(5,version,1) @@ -33445,6 +33456,8 @@ 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling berry_phase_pol.F... +Compiling rho_symmetrizer.F... psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -33980,13 +33993,13 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/coulomb' Making all in exchange-correlation make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' Making all in vdw-DF +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_all.F... +make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_exc.F... Compiling v_dirac.F... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_mexc.F... Compiling v_bwexc.F... Compiling v_bwexc_euv.F... @@ -33994,6 +34007,7 @@ Compiling pbe96.f... Compiling pbesol.f... Compiling revpbe.f... +Compiling blyp.f... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -34002,7 +34016,6 @@ 163 | > dcpl_mb(dpsi(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling blyp.f... nwpw_meta_gga.F:290:36: 190 | call D3dB_r_Zero_Ends(1,dbl_mb(tau(1)+(ms-1)*n2ft3d)) @@ -34011,6 +34024,7 @@ 290 | call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling b3lyp.F... v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -34111,13 +34125,11 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here -Compiling b3lyp.F... v_mexc.F:387:72: 387 | fdn(1) = xfdn(1) | ^ Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -Compiling bnl2007_x.F... v_mexc.F:41:36: 41 | integer xagr(2),xfn(2),xfdn(2) @@ -34173,6 +34185,7 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here +Compiling bnl2007_x.F... Compiling hsepbe.F... Compiling beef_gga.f... Compiling pw92c.f... @@ -34245,8 +34258,8 @@ Making all in hfx make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/hfx' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/hfx' -Compiling pspw_hfx.F... Compiling pspw_shfx.F... +Compiling pspw_hfx.F... Compiling pspw_hfx_localized.F... pspw_hfx_localized.F:306:23: @@ -34546,6 +34559,26 @@ 854 | call Pack_c_pack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +psp_U.F:825:72: + + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:38: + + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^ +note: 'density' declared here +psp_U.F:825:72: + + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:38: + + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^ +note: 'density' declared here psp_olddebug.F:227:72: 227 | > dbl_mb(sum(1)+3*(n-1))) @@ -34767,6 +34800,36 @@ 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) @@ -35108,56 +35171,6 @@ 4812 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:38: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^ -note: 'density' declared here -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:38: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^ -note: 'density' declared here -psp_U.F:394:72: - - 394 | > dbl_mb(asum(1)+3*(n-1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:18: - - 200 | integer G(3),npack1,nion,nu - | ^ -note: 'g[0]' was declared here -psp_U.F:396:72: - - 396 | > dbl_mb(asum(1)+1+3*(n-1))) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:18: - - 200 | integer G(3),npack1,nion,nu - | ^ -note: 'g[1]' was declared here -psp_U.F:398:72: - - 398 | > dbl_mb(asum(1)+2+3*(n-1))) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:18: - - 200 | integer G(3),npack1,nion,nu - | ^ -note: 'g[2]' was declared here paw.F:1195:72: 1195 | call Pack_tt_idot(0,dbl_mb(G(1)),dbl_mb(xtmp(1)),fion(1,ii)) @@ -35188,6 +35201,11 @@ 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)) @@ -35248,11 +35266,6 @@ 3223 | integer G(3),npack0,npack1,nion,nu,mult_l,m,ms,lm | ^ note: 'g[2]' was declared here -paw.F:3420:23: - - 3420 | real*8 wij,taunt - | ^ -Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/psp' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/psp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -35266,49 +35279,26 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/Grsm_list' Compiling pspw_Grsm_list.F... Compiling pspw_lmbfgs.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: +Compiling pspw_lmbfgs2.F... +Compiling pspw_lmbfgs3.F... +Compiling pspw_diis.F... +Compiling pspw_rmmdiis.F... +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)). -Compiling pspw_lmbfgs2.F... -Compiling pspw_lmbfgs3.F... -Compiling pspw_diis.F... + 79 | call ycopy(max_list*max_list,B,1,A,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) pspw_lmbfgs2.F:83:32: 59 | call yscal(ngras,(-1.0d0),g,1) @@ -35317,7 +35307,6 @@ 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling pspw_rmmdiis.F... pspw_lmbfgs2.F:85:40: 26 | call pspw_Grsm_list_store(2*m-1,g) @@ -35326,6 +35315,14 @@ 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F: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_lmbfgs2.F:97:25: 91 | > dbl_mb(ss(1)), @@ -35334,6 +35331,14 @@ 97 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(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_lmbfgs2.F:102:35: 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) @@ -35342,6 +35347,14 @@ 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F: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_lmbfgs2.F:102:51: 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) @@ -35350,22 +35363,22 @@ 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_diis.F:78:26: +pspw_lmbfgs.F:116:39: - 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 ...... - 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: + 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: - 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)). pspw_lmbfgs3.F:80:40: 26 | call pspw_Grsm_list_store(2*m-1,g) @@ -35508,6 +35521,14 @@ Compiling psp_formatter.F... Compiling psp_stress_formatter.F... Compiling pawppv1.F... +Compiling hghppv1.F... +Compiling HGH_local.F... +Compiling HGH_nonlocal.F... +Compiling Tesseral.F... +Compiling kbppv3.F... +Compiling kbppv3-stress.F... +Compiling setup_kbpp.f... +Compiling kbpp_ray.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -35516,25 +35537,54 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling hghppv1.F... -Compiling HGH_local.F... -psp_formatter.F:78:33: +hghppv1.F:121:27: - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 + 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 ...... - 78 | > mt_dbl,1,rlocal) - | 1 + 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_formatter.F:98:58: +hghppv1.F:359:23: - 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 + 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) -Compiling HGH_nonlocal.F... +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)) @@ -35575,7 +35625,6 @@ 430 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling Tesseral.F... pawppv1.F:431:23: 427 | call dwrite(2,unita,9) @@ -35656,58 +35705,22 @@ 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling kbppv3.F... -hghppv1.F:121:27: +psp_formatter.F:78:33: - 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 ...... - 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) - | 1 + 78 | > mt_dbl,1,rlocal) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hghppv1.F:359:23: - - 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: +psp_formatter.F:98:58: - 360 | call dwrite(2,unita,9) - | 2 + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 ...... - 382 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling kbppv3-stress.F... -Compiling setup_kbpp.f... -Compiling kbpp_ray.F... + 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) @@ -35863,7 +35876,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling kbppv3d_stress.F... -Compiling integrate_kbppv3d.f... kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -35887,10 +35899,37 @@ 321 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbppv3d.f... Compiling integrate_d_stress.F... Compiling integrate_kbppv3d_new.f... Compiling integrate_d_stress_new.F... Compiling kbppv3e.F... +Compiling kbppv3e_stress.F... +Compiling integrate_kbppv3e.f... +kbppv3e_stress.F:112:48: + + 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 112 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e_stress.F:113:49: + + 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 113 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e_stress.F:342:23: + + 341 | call iwrite(2,version,1) + | 2 + 342 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbppv3e_new.f... kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -35947,32 +35986,7 @@ 426 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling kbppv3e_stress.F... -Compiling integrate_kbppv3e.f... -kbppv3e_stress.F:112:48: - - 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 112 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e_stress.F:113:49: - - 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 113 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e_stress.F:342:23: - - 341 | call iwrite(2,version,1) - | 2 - 342 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbppv3e_new.f... +Compiling integrate_kbppv3e_ray.f... kbppv3d.F:297:72: 297 | > ierr) @@ -36033,7 +36047,6 @@ 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx | ^ note: 'sc_r_indx' declared here -Compiling integrate_kbppv3e_ray.f... Compiling integrate_e_stress.F... Compiling integrate_e_stress_new.F... Compiling integrate_e_stress_ray.F... @@ -36048,41 +36061,64 @@ Making all in makepsi make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/makepsi' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/makepsi' -Compiling wvfnc_init.F... Compiling wvfnc_init_input.F... +Compiling wvfnc_init.F... Compiling wvfnc_new.F... -wvfnc_init.F:56:57: +Compiling wvfnc_expander_input.F... +Compiling wvfnc_expander.F... +Compiling wvfnc_reformat.F... +Compiling wvfnc_ionize.F... +Compiling wvfnc_adjust.F... +Compiling wvfnc_convert_restricted.F... +Compiling v_wvfnc_init_input.F... +Compiling v_wvfnc_init.F... +Compiling v_wvfnc_new.F... +wvfnc_ionize.F:84:19: - 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) - | 2 + 83 | call iread(5,version,1) + | 2 + 84 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:87:19: + + 83 | call iread(5,version,1) + | 2 ...... - 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: + 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: - 114 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 - 115 | call iwrite(6,ngrid,3) + 102 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:118:20: +wvfnc_ionize.F:105:20: - 114 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 ...... - 118 | call iwrite(6,ne,2) + 105 | call iwrite(6,nne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:141:22: +wvfnc_ionize.F:128:23: - 116 | call dwrite(6,unita,9) - | 2 + 85 | call dread(5,unita,9) + | 2 ...... - 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_ionize.F:134:26: + + 103 | call dwrite(6,unita,9) + | 2 +...... + 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling wvfnc_expander_input.F... wvfnc_init_input.F:244:43: 234 | > mt_int,1,nup)) @@ -36107,7 +36143,37 @@ 254 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling wvfnc_expander.F... +wvfnc_init.F:56:57: + + 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) + | 2 +...... + 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_init.F:115:20: + + 114 | call iwrite(6,version,1) + | 2 + 115 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_init.F:118:20: + + 114 | call iwrite(6,version,1) + | 2 +...... + 118 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_init.F:141:22: + + 116 | call dwrite(6,unita,9) + | 2 +...... + 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_new.F:169:20: 168 | call iwrite(6,version,1) @@ -36115,7 +36181,6 @@ 169 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling wvfnc_reformat.F... wvfnc_new.F:172:20: 168 | call iwrite(6,version,1) @@ -36156,54 +36221,6 @@ 301 | call dwrite(6,fx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling wvfnc_ionize.F... -Compiling wvfnc_adjust.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) -wvfnc_expander.F:76:20: - - 75 | call iwrite(6,version,1) - | 2 - 76 | call iwrite(6,dngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:79:20: - - 75 | call iwrite(6,version,1) - | 2 -...... - 79 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:109:23: - - 64 | call dread(5,unita,9) - | 2 -...... - 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:116:24: - - 77 | call dwrite(6,unita,9) - | 2 -...... - 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_reformat.F:67:19: 66 | call iread(5,version,1) @@ -36211,7 +36228,6 @@ 67 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling wvfnc_convert_restricted.F... wvfnc_reformat.F:70:19: 66 | call iread(5,version,1) @@ -36251,55 +36267,6 @@ 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling v_wvfnc_init_input.F... -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)). -Compiling v_wvfnc_init.F... -Compiling v_wvfnc_new.F... wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -36314,7 +36281,6 @@ 60 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling pspw_wannier_input.F... wvfnc_convert_restricted.F:63:19: 59 | call iread(5,version,1) @@ -36330,46 +36296,6 @@ 78 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:81:20: - - 77 | call iwrite(6,version,1) - | 2 -...... - 81 | call iwrite(6,nne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:102:23: - - 61 | call dread(5,unita,9) - | 2 -...... - 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:105:24: - - 79 | call dwrite(6,unita,9) - | 2 -...... - 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:115:19: - - 59 | call iread(5,version,1) - | 2 -...... - 115 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:118:19: - - 59 | call iread(5,version,1) - | 2 -...... - 118 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:166:19: 162 | call iread(5,version,1) @@ -36385,6 +36311,14 @@ 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_convert_restricted.F:81:20: + + 77 | call iwrite(6,version,1) + | 2 +...... + 81 | call iwrite(6,nne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:175:20: 171 | call iwrite(6,version,1) @@ -36401,6 +36335,22 @@ 220 | call iread(3,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_convert_restricted.F:102:23: + + 61 | call dread(5,unita,9) + | 2 +...... + 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_convert_restricted.F:105:24: + + 79 | call dwrite(6,unita,9) + | 2 +...... + 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_adjust.F:223:22: 162 | call iread(5,version,1) @@ -36409,6 +36359,14 @@ 223 | call iread(3,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_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_adjust.F:240:28: 164 | call dread(5,unita,9) @@ -36417,6 +36375,14 @@ 240 | call dread(5,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_convert_restricted.F:118:19: + + 59 | call iread(5,version,1) + | 2 +...... + 118 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:300:26: 173 | call dwrite(6,unita,9) @@ -36473,7 +36439,52 @@ 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling pspw_wannier.F... +wvfnc_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)) @@ -36536,6 +36547,7 @@ 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling pspw_wannier_input.F... pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) @@ -36544,35 +36556,34 @@ 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling pspw_wannier.F... Compiling silvestrelli_overlap.F... Compiling silvestrelli_minimize.F... Compiling pspw_wannier_old.F... Compiling silvestrelli_overlap_old.F... Compiling silvestrelli_minimize_old.F... -silvestrelli_overlap_old.F:53:72: +Compiling pspw_wannier2.F... +silvestrelli_overlap.F:60:72: - 53 | psic = rgrid(1) + 60 | psis = rgrid(1) + n2ft3d | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:22: +silvestrelli_overlap.F:41:22: - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis + 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here -silvestrelli_overlap.F:60:72: +Compiling pspw_translate.F... +silvestrelli_overlap_old.F:53:72: - 60 | psis = rgrid(1) + n2ft3d + 53 | psic = rgrid(1) | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:41:22: +silvestrelli_overlap_old.F:38:22: - 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis | ^ note: 'rgrid' declared here -Compiling pspw_wannier2.F... -Compiling pspw_translate.F... -Compiling expand_cell.F... -Compiling wvfnc_expand_cell.F... pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -36589,23 +36600,8 @@ 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling 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: - - 60 | call iread(5,version,1) - | 2 - 61 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling expand_cell.F... +Compiling wvfnc_expand_cell.F... silvestrelli_overlap.F:187:72: 187 | psis = rgrid(1) + n2ft3d @@ -36616,45 +36612,15 @@ 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here -wvfnc_expand_cell.F:64:19: - - 60 | call iread(5,version,1) - | 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_expand_cell.F:91:20: - - 90 | call iwrite(6,version,1) - | 2 - 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_expand_cell.F:94:20: - - 90 | call iwrite(6,version,1) - | 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_expand_cell.F:121:23: - - 62 | call dread(5,unita,9) - | 2 -...... - 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_expand_cell.F:132:24: +Compiling band_reformat_c_wvfnc.F... +expand_cell.F:51:44: - 92 | call dwrite(6,unita,9) - | 2 + 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) + | 2 ...... - 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)). + 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) @@ -36765,6 +36731,53 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling makenodefunctions.F... +wvfnc_expand_cell.F:61:19: + + 60 | call iread(5,version,1) + | 2 + 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_expand_cell.F:64:19: + + 60 | call iread(5,version,1) + | 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_expand_cell.F:91:20: + + 90 | call iwrite(6,version,1) + | 2 + 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_expand_cell.F:94:20: + + 90 | call iwrite(6,version,1) + | 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_expand_cell.F:121:23: + + 62 | call dread(5,unita,9) + | 2 +...... + 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_expand_cell.F:132:24: + + 92 | call dwrite(6,unita,9) + | 2 +...... + 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)). makenodefunctions.F:113:72: 113 | call psi_derivative_f(itype,gx,gy,gz,psir) @@ -36801,50 +36814,42 @@ Compiling cpmd_input.F... Compiling cpsdv5.F... Compiling cpmdv5.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 mmsdv1.F... +Compiling inner_loop_md.F... +Compiling mm_loop.F... +Compiling psi_lmbda.f... +Compiling psi_lmbda_sic.f... +Compiling psi_lmbda_paw.f... cpsdv5.F:790:2: 790 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] -Compiling mmsdv1.F... -Compiling mm_loop.F... -cpmd_input.F:172:54: +Compiling psi_lmbda2.f... +Compiling psi_lmbda3.f... +cpsd_input.F:136:54: - 155 | > geometry_optimize) + 116 | > geometry_optimize) | 2 ...... - 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) + 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling inner_loop_md.F... -Compiling psi_lmbda.f... -Compiling psi_lmbda_sic.f... -Compiling psi_lmbda_paw.f... -Compiling psi_lmbda2.f... -Compiling psi_lmbda3.f... -cpmdv5.F:354:50: +psi_lmbda3.f:179:20: - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 + 126 | > tmp(s21),n, + | 2 ...... - 354 | call ycopy(2*npack1*(neq(1)+neq(2)),0.0d0,0,dcpl_mb(psi1(1)),1) - | 1 + 179 | > psi1(1,n1(ms)),2*npack1, + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpmdv5.F:412:42: +psi_lmbda3.f:182:20: - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 + 129 | > tmp(sa1),n) + | 2 ...... - 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, - | 1 + 182 | > psi2(1,n1(ms)),2*npack1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop_md.F:465:27: @@ -36863,24 +36868,35 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling psi_lmbda_omp.F... -Compiling fei_output.F... -psi_lmbda3.f:179:20: +cpmd_input.F:172:54: - 126 | > tmp(s21),n, - | 2 + 155 | > geometry_optimize) + | 2 ...... - 179 | > psi1(1,n1(ms)),2*npack1, - | 1 + 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +cpmdv5.F:354:50: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 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)). -psi_lmbda3.f:182:20: +cpmdv5.F:412:42: - 129 | > tmp(sa1),n) - | 2 + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 ...... - 182 | > psi2(1,n1(ms)),2*npack1) - | 1 + 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling fei_output.F... +Compiling dipole_motion.F... Compiling pspw_et.F... +Compiling runsocket.F... +Compiling inner_loop.F... cpsdv5.F:995:19: 230 | call ycopy(60,0.0d0,0,E,1) @@ -36897,9 +36913,6 @@ 996 | > dcpl_mb(psi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling dipole_motion.F... -Compiling runsocket.F... -Compiling inner_loop.F... runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) @@ -36955,6 +36968,10 @@ Compiling pspw_noit_energy.F... Compiling pspw_energy.F... Compiling pspw_gradient.F... +Compiling pspw_bq_gradient.F... +Compiling pspw_stress.F... +Compiling cgsdv5.F... +Compiling cgmontecarlov1.F... pspw_energy.F:65:51: 49 | > runme)) @@ -36963,14 +36980,6 @@ 65 | if (rtdb_get(rtdb,'cgsd:wcut',mt_dbl,1,wcut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -cgsd_input.F:445:54: - - 437 | > frac_coord) - | 2 -...... - 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). pspw_energy.F:114:21: 82 | value = rtdb_put(rtdb,'cgsd:wcut',mt_dbl,1,wcut) @@ -36979,24 +36988,21 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling pspw_bq_gradient.F... -Compiling pspw_stress.F... -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... -cgsdv5.F:709:25: +cgsd_input.F:445:54: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 + 437 | > frac_coord) + | 2 ...... - 709 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling cgsd_oep_eigenvalues.F... cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -37005,6 +37011,48 @@ 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmontecarlov1.F:1056:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1056 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgmontecarlov1.F:1059:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1059 | > 3,cdipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgmontecarlov1.F:1069:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1069 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmontecarlov1.F:1072:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1072 | > 6,lstress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgminimize.F... +Compiling cgminimize2.F... +cgsdv5.F:709:25: + + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 709 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgsdv5.F:712:25: 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -37029,40 +37077,30 @@ 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1056:25: - - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1056 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgsd_oep_eigenvalues.F... -cgmontecarlov1.F:1059:25: +mmmdv1.F:719:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1059 | > 3,cdipole) + 719 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1069:25: +mmmdv1.F:729:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | 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: +mmmdv1.F:732:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | 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) -Compiling cgminimize.F... cgoptimize1.F:716:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -37127,30 +37165,6 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:719:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 719 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:729:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 729 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mmmdv1.F:732:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 732 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) @@ -37175,7 +37189,6 @@ 1547 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling cgminimize2.F... Compiling cgminimizeABC.F... Compiling bfgsminimize.F... Compiling bfgsminimize2.F... @@ -37186,6 +37199,7 @@ Compiling bybminimize2.F... Compiling sdminimize.F... Compiling nominimize.F... +Compiling md_energy.F... bybminimize.F:270:72: 270 | deltae = Enew-Eold @@ -37196,25 +37210,18 @@ 45 | real*8 Enew,Eold,alpha | ^ note: 'enew' was declared here -Compiling md_energy.F... Compiling kp_structure.F... Compiling pspw_director.F... -kp_structure.F:28:33: - - 28 | 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] -kp_structure.F:28:33: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] -kp_structure.F:120:72: +cgoptimize1.F:429:13: - 120 | dist = (kv(1)-kold(1))**2 - | ^ -Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] -kp_structure.F:28:33: + 429 | if (opt_algorithm.eq.0) then + | ^ +Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] +cgoptimize1.F:75:27: - 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV - | ^ -note: 'kold[0]' was declared here + 75 | integer opt_algorithm + | ^ +note: 'opt_algorithm' was declared here pspw_director.F:215:34: 215 | common /pspw_director_lines/ lines,nlines @@ -37245,16 +37252,22 @@ 61 | real*8 EV,EVQ,pi,rs | ^ note: 'evq' was declared here -cgoptimize1.F:429:13: +kp_structure.F:28:33: - 429 | if (opt_algorithm.eq.0) then - | ^ -Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] -cgoptimize1.F:75:27: + 28 | 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] +kp_structure.F:28:33: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] +kp_structure.F:120:72: - 75 | integer opt_algorithm - | ^ -note: 'opt_algorithm' was declared here + 120 | dist = (kv(1)-kold(1))**2 + | ^ +Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] +kp_structure.F:28:33: + + 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV + | ^ +note: 'kold[0]' was declared here cgmontecarlov1.F:832:72: 832 | > dbl_mb(ion_rion_ptr())) @@ -37278,11 +37291,15 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling analysis_input.F... Compiling analysis.F... Compiling orb_pop.F... -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 orb.F... +Compiling pspw_Lubin_water_analysis.F... +Compiling pspw_atom_analysis.F... analysis.F:167:40: 144 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then @@ -37291,10 +37308,6 @@ 167 | > dbl_mb(b0(1)+(k-1)*6))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling orb_pop_aorb.F... -Compiling orb.F... -Compiling pspw_Lubin_water_analysis.F... -Compiling pspw_atom_analysis.F... orb.F:75:45: 69 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) @@ -37303,7 +37316,6 @@ 75 | > dbl_mb(b0(1)+(k-1)*6))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' Compiling pspw_APC.F... Compiling pspw_atom_Efield.F... Compiling util_diag_jacobi.F... @@ -37365,6 +37377,7 @@ 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 @@ -37387,6 +37400,9 @@ Compiling cell_optimize.F... Compiling update_unitcell.F... Compiling pspw_stress_numerical.F... +Compiling pspw_force_numerical.F... +Compiling force_fd.F... +Compiling stress_fd.F... cell_optimize_input.F:250:32: 244 | > mt_int,1,optimize_strategy) @@ -37411,8 +37427,6 @@ 256 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling pspw_force_numerical.F... -Compiling force_fd.F... cell_optimize.F:44:32: 36 | > mt_int,1,optimize_strategy) @@ -37429,7 +37443,6 @@ 48 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling stress_fd.F... update_unitcell.F:31:72: 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) @@ -37526,14 +37539,14 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/cell_optimize' Making all in qmmm make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' Making all in pspw_LJ +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_qmmm_input.F... Compiling pspw_qmmm.F... Compiling pspw_2qmmm.F... Compiling pspw_springs.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' pspw_qmmm_input.F:170:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) @@ -37631,7 +37644,6 @@ 99 | if (.not.btdb_get(rtdb,'pspw_LJ_include_qm',mt_log,1,include_qm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -37642,6 +37654,7 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' Making all in pspw_Q make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' Compiling pspw_Q.F... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' @@ -37757,7 +37770,6 @@ 291 | > mt_dbl,3,x) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ELF.F... pspw_dplot_input.F:602:57: 82 | value = rtdb_put(rtdb,'pspw_dplot:count',mt_int,1,count) @@ -37766,6 +37778,7 @@ 602 | if (.not.rtdb_put(rtdb,'pspw_dplot:ncell',mt_int,3,ncell)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ELF.F... Compiling Ursenbach_smoother.F... ELF.F:83:30: @@ -37877,9 +37890,12 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lcao' Compiling lcao_wvfnc.F... Compiling wvfnc_new_lcao_density.F... -Compiling lcao_write_matrix.F... Compiling lcao_generate_smatrix.F... +Compiling lcao_write_matrix.F... Compiling lcao_generate_kematrix.F... +Compiling lcao_generate_vlmatrix.F... +Compiling lcao_generate_vnlmatrix.F... +Compiling lcao_generate_vhxcmatrix.F... wvfnc_new_lcao_density.F:371:29: 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) @@ -37888,10 +37904,26 @@ 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling lcao_generate_vlmatrix.F... -Compiling lcao_generate_vnlmatrix.F... -Compiling lcao_generate_vhxcmatrix.F... Compiling lcao_init_dn.F... +Compiling lcao_new_dn.F... +Compiling lcao_make_psi.F... +Compiling lcao_write_psi.F... +lcao_generate_vhxcmatrix.F:172:31: + + 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 +...... + 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +lcao_generate_vhxcmatrix.F:172:44: + + 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 +...... + 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) @@ -37924,9 +37956,6 @@ 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling lcao_new_dn.F... -Compiling lcao_make_psi.F... -Compiling lcao_write_psi.F... lcao_generate_vlmatrix.F:40:72: 40 | vpsi = vlr_l(1) @@ -37938,22 +37967,6 @@ | ^ note: 'vlr_l' declared here 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: - - 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 -...... - 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_write_psi.F:73:23: 72 | call iwrite(6,version,1) @@ -38002,8 +38015,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw' Making all in paw make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw' -Making all in paw_geometry Compiling task_paw.F... +Making all in paw_geometry make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_geometry' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_geometry' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_geometry' @@ -38028,15 +38041,15 @@ f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_utils' Compiling paw_utils.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling io_utils.F... +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling chkerr.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling double_factorial.f... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling bessel_transform.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_gauss_weights.F... +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] double_factorial.f:15:72: 15 | end @@ -38352,8 +38365,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_kinetic' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_kinetic' Compiling paw_energy_kin_atom.F... -Compiling paw_matrix_kin.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling paw_matrix_kin.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_kinetic' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_kinetic' @@ -38396,8 +38409,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_core' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_core' Compiling paw_energy_core_atom.F... -Compiling paw_matrix_core.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling paw_matrix_core.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_core' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_core' @@ -38413,9 +38426,9 @@ Compiling paw_matrix_hartree.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_pot_hartree.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_energy_hartree_atom.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_hartree' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_hartree' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpaw.lock @@ -38749,6 +38762,8 @@ Compiling paw_psi.F... Compiling paw_psi2.F... Compiling paw_psi_new.F... +Compiling paw_psi_H.F... +Compiling paw_electron.F... paw_psi.F:167:22: 167 | call ycopy(8*nn,0.0d0,0,tmp,1) @@ -38781,8 +38796,6 @@ 398 | > tmp,n_max) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling paw_psi_H.F... -Compiling paw_electron.F... Compiling paw_geodesic.F... paw_geodesic.F:315:20: @@ -38995,14 +39008,14 @@ Compiling paw_inner_loop_md.F... Compiling psi_marat_write.F... Compiling paw_output.F... -paw_inner_loop_md.F:331:32: +paw_sd.F:903:40: - 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) - | 2 + 331 | call ycopy(20,0.0d0,0,E,1) + | 2 ...... - 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)). + 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop.F:327:32: 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) @@ -39011,125 +39024,133 @@ 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop_md.F:331:40: +paw_inner_loop.F:327:40: - 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) + 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) | 2 ...... - 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop_md.F:356:44: +paw_inner_loop.F:345:44: - 307 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) + 303 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) | 2 ...... - 356 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) + 345 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:403:28: +paw_inner_loop.F:392:28: - 386 | > dn_cmp_smooth, + 375 | > dn_cmp_smooth, | 2 ...... - 403 | > dcpl_mb(vh(1)), + 392 | > dcpl_mb(vh(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:420:32: +paw_inner_loop.F:409:32: - 308 | call Pack_c_unpack(1,psi_r(1,n)) + 304 | call Pack_c_unpack(1,psi_r(1,n)) | 2 ...... - 420 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) + 409 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:421:32: +paw_inner_loop.F:410:32: - 309 | call D3dB_cr_fft3b(1,psi_r(1,n)) + 305 | call D3dB_cr_fft3b(1,psi_r(1,n)) | 2 ...... - 421 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) + 410 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:422:35: +paw_inner_loop.F:411:35: - 310 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) + 306 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) | 2 ...... - 422 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) + 411 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:722:23: +paw_inner_loop.F:603:41: - 387 | > dcpl_mb(dng(1)), + 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 + | 2 +...... + 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw_inner_loop.F:675:25: + + 376 | > dcpl_mb(dng(1)), | 2 ...... - 722 | > dn_cmp_smooth, - | 1 + 675 | > dn_cmp_smooth, + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:327:40: +paw_inner_loop_md.F:331:32: - 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) + 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) + | 2 +...... + 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_md.F:331:40: + + 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) | 2 ...... - 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:345:44: +paw_inner_loop_md.F:356:44: - 303 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) + 307 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) | 2 ...... - 345 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) + 356 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:392:28: +paw_inner_loop_md.F:403:28: - 375 | > dn_cmp_smooth, + 386 | > dn_cmp_smooth, | 2 ...... - 392 | > dcpl_mb(vh(1)), + 403 | > dcpl_mb(vh(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:409:32: +paw_inner_loop_md.F:420:32: - 304 | call Pack_c_unpack(1,psi_r(1,n)) + 308 | call Pack_c_unpack(1,psi_r(1,n)) | 2 ...... - 409 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) + 420 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:410:32: +paw_inner_loop_md.F:421:32: - 305 | call D3dB_cr_fft3b(1,psi_r(1,n)) + 309 | call D3dB_cr_fft3b(1,psi_r(1,n)) | 2 ...... - 410 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) + 421 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:411:35: +paw_inner_loop_md.F:422:35: - 306 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) + 310 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) | 2 ...... - 411 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) + 422 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:603:41: - - 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 - | 2 -...... - 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:675:25: +paw_inner_loop_md.F:722:23: - 376 | > dcpl_mb(dng(1)), + 387 | > dcpl_mb(dng(1)), | 2 ...... - 675 | > dn_cmp_smooth, - | 1 + 722 | > dn_cmp_smooth, + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_cpmd.F:538:40: @@ -39147,14 +39168,6 @@ 539 | > dcpl_mb(psi0(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_sd.F:903:40: - - 331 | call ycopy(20,0.0d0,0,E,1) - | 2 -...... - 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_cpmd.F:200:46: 200 | integer icount,it_in,it_out,icount_shift @@ -39231,6 +39244,14 @@ 42 | > mt_int,6,optimize_lattice) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +paw_cell_optimize.F:46:32: + + 34 | > mt_int,1,optimize_strategy) + | 2 +...... + 46 | > mt_dbl,6,lattice_tolerances) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). paw_stress_fd.F:91:53: 79 | > mt_log,1,lstress_numerical)) @@ -39287,14 +39308,6 @@ 362 | call ycopy(6,ke_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_cell_optimize.F:46:32: - - 34 | > mt_int,1,optimize_strategy) - | 2 -...... - 46 | > mt_dbl,6,lattice_tolerances) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). paw_update_unitcell.F:31:72: 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) @@ -39324,7 +39337,6 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band' Compiling band_input.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band' -Making all in minimizer band_input.F:282:54: 279 | > mulliken) @@ -39333,12 +39345,12 @@ 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)). +Making all in minimizer make[5]: 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... band_energy.F:69:51: 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) @@ -39355,15 +39367,14 @@ 86 | value = rtdb_put(rtdb,'band:wcut',mt_dbl,1,wcut) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/minimizer' +Compiling band_stress.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band' +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/minimizer' Compiling band_minimizer.F... Compiling c_cgsd_energy.F... Compiling c_cgsd_noit_energy.F... Compiling c_cgsd_energy_gradient.F... Compiling c_cgsd_energy_stress.F... -Compiling c_cgsd_excited.F... -Compiling c_cgminimize.F... band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -39388,6 +39399,8 @@ 661 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling c_cgsd_excited.F... +Compiling c_cgminimize.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) @@ -39625,26 +39638,6 @@ 807 | call Cram_cc_daxpy(nb,dt,psi0(1,n),psi2(1,n)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -band_inner_loop_md.F:516:17: - - 516 | if (np.gt.1) call Parallel_SumAll(eke) - | ^ -Warning: 'np' may be used uninitialized [-Wmaybe-uninitialized] -band_inner_loop_md.F:41:38: - - 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq - | ^ -note: 'np' declared here -band_inner_loop_md.F:535:18: - - 535 | if (np.gt.1) call Parallel_SumAll(eke) - | ^ -Warning: 'np' may be used uninitialized [-Wmaybe-uninitialized] -band_inner_loop_md.F:41:38: - - 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq - | ^ -note: 'np' declared here band_sd.F:922:72: 922 | write(luout,1457) E(20),E(20)/n2(ispin) @@ -39665,6 +39658,26 @@ 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall | ^ note: 'n2' declared here +band_inner_loop_md.F:516:17: + + 516 | if (np.gt.1) call Parallel_SumAll(eke) + | ^ +Warning: 'np' may be used uninitialized [-Wmaybe-uninitialized] +band_inner_loop_md.F:41:38: + + 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq + | ^ +note: 'np' declared here +band_inner_loop_md.F:535:18: + + 535 | if (np.gt.1) call Parallel_SumAll(eke) + | ^ +Warning: 'np' may be used uninitialized [-Wmaybe-uninitialized] +band_inner_loop_md.F:41:38: + + 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq + | ^ +note: 'np' declared here band_cpmd.F:1147:72: 1147 | > smearfermi(2),smearfermi(2)*EV @@ -39860,6 +39873,7 @@ Compiling Spherical_band.F... Compiling hghpp_band.F... Compiling rkbpp_band.F... +Compiling kbpp_e_band.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -39868,7 +39882,6 @@ 123 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling kbpp_e_band.F... hghpp_band.F:374:23: 372 | call iwrite(2,psp_type,1) @@ -39909,55 +39922,6 @@ 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling integrate_kbpp_e_band_nonlocal.F... -kbpp_e_band.F:125:48: - - 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:126:49: - - 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:386:23: - - 384 | call iwrite(2,psp_type,1) - | 2 - 385 | call iwrite(2,version,1) - 386 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:389:23: - - 387 | call dwrite(2,unita,9) - | 2 - 388 | call cwrite(2,atom,2) - 389 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:390:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 390 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:405:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 405 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -40021,10 +39985,58 @@ 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling integrate_kbpp_e_band_nonlocal.F... +kbpp_e_band.F:125:48: + + 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:126:49: + + 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:386:23: + + 384 | call iwrite(2,psp_type,1) + | 2 + 385 | call iwrite(2,version,1) + 386 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:389:23: + + 387 | call dwrite(2,unita,9) + | 2 + 388 | call cwrite(2,atom,2) + 389 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:390:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 390 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:405:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 405 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbpp_e_band_nonlocal_new.F... Compiling integrate_kbpp_e_band_local.F... Compiling integrate_kbpp_e_band_local_new.F... -Compiling integrate_kbpp_e_band_ray.F... rkbpp_band.F:854:72: 854 | return @@ -40035,6 +40047,7 @@ 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... kbpp_e_band_stress.F:117:48: @@ -40097,46 +40110,6 @@ 188 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:197:20: - - 187 | call iwrite(6,version,1) - | 2 -...... - 197 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:219:24: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_new.F:305:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 305 | call dwrite(6,rz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:307:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 307 | call dwrite(6,rx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:309:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 309 | call dwrite(6,ry,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_expander.F:58:19: 57 | call iread(5,version,1) @@ -40199,6 +40172,30 @@ 128 | call dwrite(6,rx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_new.F:197:20: + + 187 | call iwrite(6,version,1) + | 2 +...... + 197 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_new.F:219:24: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_new.F:305:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 305 | call dwrite(6,rz,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_v_wvfnc_new.F:56:20: 55 | call iwrite(6,version,1) @@ -40222,6 +40219,22 @@ 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:307:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 307 | call dwrite(6,rx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_new.F:309:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 309 | call dwrite(6,ry,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_adjust.F:169:19: 168 | call iread(5,version,1) @@ -40460,6 +40473,14 @@ 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_semicore.F:459:32: + + 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) + | 2 +...... + 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:542:22: 335 | > orb2, npack1) @@ -40492,14 +40513,6 @@ 1394 | > psi(pshftu), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_semicore.F:459:32: - - 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) - | 2 -...... - 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp.F:1954:22: 1952 | call iread(5,psp_type,1) @@ -41073,17 +41086,14 @@ 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 cpsi_spin2.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_spin2.F... Compiling c_check.F... Compiling cpsi_read.F... -Compiling cpsi_write.F... -Compiling crho_read.F... -Compiling crho_write.F... BGrsm.F:113:34: 83 | call ycopy(nsize,0.0d0,0,A,1) @@ -41100,7 +41110,9 @@ 138 | call ycopy(nsize,A,1,C,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling cpsi_new.F... +Compiling cpsi_write.F... +Compiling crho_read.F... +Compiling crho_write.F... c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -41133,13 +41145,7 @@ 1523 | > dcpl_mb(tmp2(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -crho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cpsi_new.F... crho_read.F:87:25: 86 | call iread(5,version,1) @@ -41155,90 +41161,7 @@ 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:108:26: - - 107 | call iwrite(6,version,1) - | 2 - 108 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:117:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 117 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:310:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 310 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:319:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 319 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:449:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 449 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:458:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 458 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:462:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 462 | call iwrite(37,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:465:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 465 | call iwrite(37,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:589:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 589 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:598:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 598 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_geodesic.F:1668:72: - - 1668 | denergy = denergy + denergyB - | ^ -Warning: 'denergy' is used uninitialized [-Wuninitialized] +Compiling v_cpsi_new.F... cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -41246,12 +41169,6 @@ 102 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_cpsi_new.F... -c_geodesic.F:1594:21: - - 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag - | ^ -note: 'denergy' was declared here cpsi_read.F:105:22: 101 | call iread(5,version,1) @@ -41348,7 +41265,103 @@ 668 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +crho_write.F:90:26: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_geodesic.F:1668:72: + + 1668 | denergy = denergy + denergyB + | ^ +Warning: 'denergy' is used uninitialized [-Wuninitialized] +c_geodesic.F:1594:21: + + 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag + | ^ +note: 'denergy' was declared here Compiling v_cpsi_read.F... +cpsi_write.F:108:26: + + 107 | call iwrite(6,version,1) + | 2 + 108 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:117:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 117 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:310:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 310 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:319:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 319 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:449:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 449 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:458:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 458 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:462:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 462 | call iwrite(37,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:465:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 465 | call iwrite(37,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:589:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 589 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:598:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 598 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_read.F:90:22: 89 | call iread(5,version,1) @@ -41389,23 +41402,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling v_cpsi_write.F... -Compiling c_rho_symmetrizer.F... -v_cpsi_write.F:92:23: - - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_write.F:101:23: - - 91 | call iwrite(6,version,1) - | 2 -...... - 101 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cpsi_printeigall.F... cpsi_KS.F:3326:33: 3324 | > dcpl_mb(r1(1))) @@ -41505,6 +41501,23 @@ 2700 | call cpsi_corrector_orb(nb,dbl_mb(epsi_ptr)) | 1 Warning: Type mismatch in argument 'orb' at (1); passed REAL(8) to COMPLEX(8) +v_cpsi_write.F:92:23: + + 91 | call iwrite(6,version,1) + | 2 + 92 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_write.F:101:23: + + 91 | call iwrite(6,version,1) + | 2 +...... + 101 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling c_rho_symmetrizer.F... +Compiling cpsi_printeigall.F... cpsi.F:1431:72: 1431 | call c_electron_run00(nb,psi2_tag) @@ -41866,9 +41879,9 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/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 @@ -41943,8 +41956,8 @@ 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' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' Compiling ofpw_minimizer.F... Compiling ofpw_cgsd_energy.F... Compiling ofpw_cgminimize.F... @@ -42063,6 +42076,7 @@ Compiling chi_read.F... Compiling chi_write.F... Compiling chi_new.F... +Compiling chi_expander.F... chi_read.F:73:22: 72 | call iread(5,version,1) @@ -42070,7 +42084,6 @@ 73 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling chi_expander.F... chi_read.F:76:22: 72 | call iread(5,version,1) @@ -42284,13 +42297,22 @@ Compiling scftb1.F... Compiling dcftf1.F... Compiling scftf1.F... -Compiling dcfti1.F... Compiling scfti1.F... +Compiling dcfti1.F... Compiling dpssb.F... Compiling spssb.F... Compiling dpssb2.F... Compiling spssb2.F... -Compiling dpssb3.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 dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -42307,23 +42329,8 @@ 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dpssb3.F... Compiling spssb3.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 dpssb4.F... -scfti1.F:14:72: - - 14 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] dpssb3.F:46:41: 33 | do 103 i=2,ido,2 @@ -42356,12 +42363,20 @@ 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -scfti1.F:12:10: +dcfti1.F:19:72: - 12 | 102 ntry = ntryh(j) - | ^ + 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 dpssb4.F... Compiling spssb4.F... +Compiling dpssb5.F... +Compiling spssb5.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -42410,9 +42425,6 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssb5.F... -Compiling spssb5.F... -Compiling dpssf.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -42477,8 +42489,11 @@ 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dpssf.F... Compiling spssf.F... Compiling dpssf2.F... +Compiling spssf2.F... +Compiling dpssf3.F... dpssf2.F:25:41: 20 | do 103 i=2,ido,2 @@ -42495,9 +42510,6 @@ 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssf2.F... -Compiling dpssf3.F... -Compiling spssf3.F... dpssf3.F:44:41: 31 | do 103 i=2,ido,2 @@ -42530,9 +42542,8 @@ 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssf3.F... Compiling dpssf4.F... -Compiling spssf4.F... -Compiling dpssf5.F... dpssf4.F:51:43: 34 | do 103 i=2,ido,2 @@ -42581,8 +42592,8 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssf5.F... -Compiling drfftb.F... +Compiling spssf4.F... +Compiling dpssf5.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 @@ -42647,6 +42658,8 @@ 83 | ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssf5.F... +Compiling drfftb.F... Compiling srfftb.F... Compiling drfftf.F... Compiling srfftf.F... @@ -42659,8 +42672,16 @@ Compiling drfti1.F... Compiling srfti1.F... Compiling dradb2.F... -Compiling sradb2.F... -Compiling dradb3.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 dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -42677,7 +42698,13 @@ 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradb2.F... +Compiling dradb3.F... Compiling sradb3.F... +Compiling dradb4.F... +Compiling sradb4.F... +Compiling dradb5.F... +Compiling sradb5.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -42710,133 +42737,119 @@ 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradb4.F... -Compiling sradb4.F... -srfti1.F: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 -dradb4.F:54:44: +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) -Compiling dradb5.F... -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 dradbg.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: +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 sradb5.F... -Compiling dradbg.F... Compiling sradbg.F... Compiling dradf2.F... dradf2.F:29:44: @@ -42854,8 +42867,9 @@ 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradf3.F... Compiling sradf2.F... +Compiling dradf3.F... +Compiling sradf3.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -42863,6 +42877,7 @@ 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradf4.F... dradf3.F:33:46: 31 | do i = 1, ((ido - 1)/2) @@ -42887,10 +42902,7 @@ 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf3.F... -Compiling dradf4.F... Compiling sradf4.F... -Compiling dradf5.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -42938,6 +42950,7 @@ 41 | ci4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradf5.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -43121,7 +43134,6 @@ Compiling ana_rdf.F... Compiling ana_rdfram.F... Compiling ana_rdref.F... -Compiling ana_rdtop.F... ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -43130,6 +43142,7 @@ 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling ana_rdtop.F... ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -43137,6 +43150,7 @@ 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ana_report.F... ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) @@ -43145,7 +43159,6 @@ 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling ana_report.F... Compiling ana_rmsdev.F... Compiling ana_rtdbin.F... Compiling ana_select.F... @@ -43162,6 +43175,7 @@ | ^ note: 'timf' was declared here 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) @@ -43169,11 +43183,11 @@ 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -Compiling ana_torsion.F... Compiling ana_wtfram.F... Compiling ana_wthdr.F... Compiling ana_wrtpdb.F... Compiling ana_wrtxyz.F... +Compiling ana_xaver.F... ana_task.F:1004:72: 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) @@ -43189,7 +43203,6 @@ 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_xaver.F... Compiling ana_covar.F... Compiling analyz.F... ana_groups.F:431:72: @@ -43284,30 +43297,6 @@ 1986 | + ' of number of processors',ga_nodeid()) | 1 Warning: More actual than formal arguments in procedure call at (1) -md_input.F:1849:52: - - 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) - | 2 -...... - 1849 | if(.not.rtdb_put(irtdb,'md:idscb',mt_int,nscb,idscb)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -md_input.F:1881:50: - - 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) - | 2 -...... - 1881 | if(.not.rtdb_put(irtdb,'md:facpmf',mt_dbl,1,facpmf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -md_input.F:1889:54: - - 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) - | 2 -...... - 1889 | if(.not.rtdb_put(irtdb,'md:itime',mt_int,mtimes,itime)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) md_start.F:954:52: 755 | if(.not.rtdb_get(irtdb,'md:port',mt_int,1,iport)) @@ -43342,6 +43331,30 @@ 1333 | call ga_brdcst(mrg_d37,npx,nbytes,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +md_input.F:1849:52: + + 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) + | 2 +...... + 1849 | if(.not.rtdb_put(irtdb,'md:idscb',mt_int,nscb,idscb)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +md_input.F:1881:50: + + 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) + | 2 +...... + 1881 | if(.not.rtdb_put(irtdb,'md:facpmf',mt_dbl,1,facpmf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +md_input.F:1889:54: + + 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) + | 2 +...... + 1889 | if(.not.rtdb_put(irtdb,'md:itime',mt_int,mtimes,itime)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) md_main.F:1608:57: 1608 | if(frequency(mdstep,nfrest)) call md_wrtrst(lfnrst,rfile,.true.) @@ -43513,7 +43526,6 @@ 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling cf_uhop.F... cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) @@ -43530,6 +43542,7 @@ 472 | call ga_brdcst(mcf_69,iffld,numbi,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling cf_uhop.F... Compiling pme_init.F... Compiling pme_fft.F... Compiling pme_grid.F... @@ -43962,6 +43975,8 @@ Compiling Input_for_drdy.F... Compiling drdy_synch.F... Compiling read_drdy_rtdb.F... +Compiling rgener.F... +Compiling ratoms.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -43970,8 +43985,6 @@ 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 rgener.F... -Compiling ratoms.F... Compiling rstat.F... Compiling rpath.F... Compiling rgeom.F... @@ -43996,19 +44009,19 @@ Compiling setpth.F... Compiling diagf.F... Compiling pmlqsp.F... -Compiling mxlneq.F... setpth.F:33:10: 33 | if (u0(ilrg,1)*dir .lt. 0.0d00) then | ^ Warning: 'ilrg' may be used uninitialized [-Wmaybe-uninitialized] -Compiling pmclqa.F... setpth.F:12:25: 12 | Integer i,ierr,ilrg | ^ note: 'ilrg' was declared here -Compiling path.F... +Compiling mxlneq.F... +Compiling pmclqa.F... +Compiling path2.F... drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) @@ -44017,7 +44030,7 @@ 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 path2.F... +Compiling path.F... Compiling pot1.F... Compiling euler.F... Compiling pmlqa.F... @@ -44025,6 +44038,8 @@ Compiling rsp.F... Compiling pmcube.F... Compiling fdiag.F... +Compiling potsp.F... +Compiling projct.F... pmlqa.F:89:72: 89 | t = t - (dels-s)*delt/(slast-s) @@ -44035,22 +44050,10 @@ 25 | Double Precision arg,delt,ft,ftlast,s,slast,sum,t,ts,xnorm | ^ note: 'slast' was declared here -Compiling potsp.F... -Compiling projct.F... Compiling pythag.F... Compiling getstr.F... Compiling io.F... Compiling sumout.F... -rsp.F:311:16: - - 311 | IF (E2(M) .LE. C) GO TO 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -rsp.F:308:10: - - 308 | C = B * B - | ^ -note: 'c' was declared here Compiling wfiles.F... Compiling nwc_gen.F... nwc_gen.F:78:59: @@ -44069,6 +44072,16 @@ 89 | call ycopy(3*n3,0.d0,0,velocities,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rsp.F:311:16: + + 311 | IF (E2(M) .LE. C) GO TO 120 + | ^ +Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] +rsp.F:308:10: + + 308 | C = B * B + | ^ +note: 'c' was declared here make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/drdy' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdrdy.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdrdy.a atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o @@ -44164,8 +44177,8 @@ Compiling qmmm_data.F... Compiling qmmm_lbfgsb.F... Compiling qmmm_utils.F... -Compiling task_qmmm_energy.F... Compiling qmmm_main.F... +Compiling task_qmmm_energy.F... Compiling qmmm_check_forces.F... Compiling qmmm_bq.F... Compiling qmmm_esp.F... @@ -44182,16 +44195,6 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -qmmm_main.F:72:54: - - 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling qmmm_cons.F... -Compiling qmmm_geom.F... qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -44213,6 +44216,14 @@ 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_main.F:72:54: + + 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -44253,10 +44264,46 @@ 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmmm_cons.F... +Compiling qmmm_geom.F... Compiling qmmm_bq_data.F... Compiling task_qmmm_optimize.F... Compiling task_qmmm_dynamics.F... Compiling qmmm_output.F... +qmmm_esp.F:182:36: + + 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) + | 2 +...... + 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +qmmm_esp.F:605:34: + + 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) + | 2 +...... + 605 | > mt_dbl,n,dbl_mb(i_epot))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling mm_utils.F... +task_qmmm_energy.F:1051:32: + + 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) + | 2 +...... + 1051 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_energy.F:604:54: + + 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 1 +...... + 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling qmmm_input.F... task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) @@ -44273,14 +44320,21 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -qmmm_cons.F:230:28: +qmmm_esp.F:316:19: - 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)). + 316 | if(ofile.and.ga_nodeid().eq.0) then + | ^ +Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_esp.F:272:19: + + 272 | logical ofile + | ^ +note: 'ofile' was declared here +task_qmmm_dynamics.F:152:21: + + 152 | logical status + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] qmmm_output.F:70:43: 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then @@ -44289,77 +44343,37 @@ 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_dynamics.F:152:21: - - 152 | logical status - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_geom.F:703:28: - - 703 | > 0, - | 1 -Warning: Rank mismatch in argument 'aiw' at (1) (rank-1 and scalar) -qmmm_geom.F:82:34: +qmmm_input.F:550:44: - 82 | > mt_int,1,nregion)) - | 1 + 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) + | 1 ...... - 695 | > mt_log,1,update)) - | 2 + 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmmm_geom.F:268:39: - - 268 | call ga_brdcst(msg_qmmm_misc, ofile, - | 1 -...... - 483 | > byte_mb(i_t), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/CHARACTER(*)). -qmmm_geom.F:1052:27: - - 243 | if(.not.rtdb_put(irtdb,'neb:custom_path',mt_log,1,custom_path)) - | 2 -...... - 1052 | + 3*n,dbl_mb(i_gt))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -qmmm_geom.F:1085:72: - - 1085 | + call errquit('qmmm: Failed to print geometry',0) - | 1 -Warning: Missing actual argument for argument '_formal_4' at (1) -task_qmmm_energy.F:1051:32: +qmmm_esp.F:436:19: - 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: + 436 | if(ofile.and.ga_nodeid().eq.0) then + | ^ +Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_esp.F:388:19: - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 -...... - 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -qmmm_esp.F:182:36: + 388 | logical ofile + | ^ +note: 'ofile' was declared here +qmmm_input.F:627:28: - 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) - | 2 + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 ...... - 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_esp.F:605:34: + 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: - 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)). + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +Warning: More actual than formal arguments in procedure call at (1) task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -44384,46 +44398,15 @@ 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling mm_utils.F... -Compiling qmmm_input.F... -Compiling qmmm_pes.F... -qmmm_cons.F:385:72: - - 385 | log_mb(i_maps+i-1) = flag - | ^ -Warning: 'flag' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_cons.F:338:18: - - 338 | logical flag - | ^ -note: 'flag' was declared here -Compiling qmmm_property.F... -task_qmmm_optimize.F:654:21: - - 654 | logical status - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_input.F:550:44: +qmmm_cons.F:230:28: - 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) - | 1 + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 ...... - 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmmm_input.F:627:28: - - 627 | > call errquit(pname," spring",0,INPUT_ERR) + 230 | + mt_int,nr,int_mb(i_ires))) | 1 -...... - 831 | 998 call errquit(pname//'no token found '//token,0, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(8)). -qmmm_input.F:627:72: - - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling qmmm_pes.F... qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -44442,16 +44425,6 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -task_qmmm_optimize.F:422:72: - - 422 | return - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_optimize.F:365:21: - - 365 | logical status - | ^ -note: 'status' was declared here qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -44462,6 +44435,16 @@ 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_cons.F:385:72: + + 385 | log_mb(i_maps+i-1) = flag + | ^ +Warning: 'flag' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_cons.F:338:18: + + 338 | logical flag + | ^ +note: 'flag' was declared here qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -44517,7 +44500,6 @@ 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] -Compiling task_qmmm_fep.F... qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -44593,22 +44575,26 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_esp.F:316:19: - - 316 | if(ofile.and.ga_nodeid().eq.0) then - | ^ -Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:272:19: - - 272 | logical ofile - | ^ -note: 'ofile' was declared here 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] -Compiling task_qmmm_abc.F... +task_qmmm_energy.F:1671:72: + + 1671 | if(nregion.eq.0) return + | ^ +Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_energy.F:1524:6: + + 1524 | function task_qmmm_energy_pes(irtdb) + | ^ +note: '__result_task_qmmm_energy_pes' was declared here +task_qmmm_optimize.F:654:21: + + 654 | logical status + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] qmmm_pes.F:112:28: 104 | + 1,ncycles)) @@ -44617,11 +44603,68 @@ 112 | + 2,rb)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +task_qmmm_optimize.F:422:72: + + 422 | return + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_optimize.F:365:21: + + 365 | logical status + | ^ +note: 'status' was declared here qmmm_pes.F:24:21: 24 | logical status | ^ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +Compiling qmmm_property.F... +Compiling task_qmmm_fep.F... +task_qmmm_energy.F:1420:72: + + 1420 | if(nregion.eq.0) return + | ^ +Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_energy.F:1273:6: + + 1273 | function task_qmmm_energy_pes0(irtdb) + | ^ +note: '__result_task_qmmm_energy_pes' was declared here +Compiling task_qmmm_abc.F... +qmmm_geom.F:703:28: + + 703 | > 0, + | 1 +Warning: Rank mismatch in argument 'aiw' at (1) (rank-1 and scalar) +qmmm_geom.F:82:34: + + 82 | > mt_int,1,nregion)) + | 1 +...... + 695 | > mt_log,1,update)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmmm_geom.F:268:39: + + 268 | call ga_brdcst(msg_qmmm_misc, ofile, + | 1 +...... + 483 | > byte_mb(i_t), + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/CHARACTER(*)). +qmmm_geom.F:1052:27: + + 243 | if(.not.rtdb_put(irtdb,'neb:custom_path',mt_log,1,custom_path)) + | 2 +...... + 1052 | + 3*n,dbl_mb(i_gt))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +qmmm_geom.F:1085:72: + + 1085 | + call errquit('qmmm: Failed to print geometry',0) + | 1 +Warning: Missing actual argument for argument '_formal_4' at (1) task_qmmm_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) @@ -44654,26 +44697,6 @@ 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -qmmm_esp.F:436:19: - - 436 | if(ofile.and.ga_nodeid().eq.0) then - | ^ -Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:388:19: - - 388 | logical ofile - | ^ -note: 'ofile' was declared here -task_qmmm_energy.F:1671:72: - - 1671 | if(nregion.eq.0) return - | ^ -Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_energy.F:1524:6: - - 1524 | function task_qmmm_energy_pes(irtdb) - | ^ -note: '__result_task_qmmm_energy_pes' was declared here task_qmmm_abc.F:355:34: 250 | > mt_dbl,1,eref)) then @@ -44698,16 +44721,11 @@ 295 | call ga_brdcst(msg_qmmm_misc,ostatus, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_energy.F:1420:72: - - 1420 | if(nregion.eq.0) return - | ^ -Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_energy.F:1273:6: +task_qmmm_abc.F:457:21: - 1273 | function task_qmmm_energy_pes0(irtdb) - | ^ -note: '__result_task_qmmm_energy_pes' was declared here + 457 | logical ostatus + | ^ +Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] task_qmmm_fep.F:272:21: 272 | logical ostatus @@ -44738,11 +44756,6 @@ 786 | integer in,nf,nf0 | ^ note: 'nf0' was declared here -task_qmmm_abc.F:457:21: - - 457 | logical ostatus - | ^ -Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] mm_interface.F:2716:35: 2716 | call ga_dgop(msg_qmmm_forcew,grms,1,'+') @@ -44812,6 +44825,10 @@ Compiling qmd_input.F... Compiling qmd_start.F... Compiling task_qmd.F... +Compiling qmd_nucl_dt2.F... +Compiling qmd_nucl_dt.F... +Compiling qmd_gradient.F... +Compiling qmd_geom_store.F... qmd_init.F:86:55: 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -44820,9 +44837,7 @@ 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling qmd_nucl_dt2.F... -Compiling qmd_nucl_dt.F... -Compiling qmd_gradient.F... +Compiling qmd_thermostat.F... qmd_main.F:109:52: 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) @@ -44831,7 +44846,7 @@ 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_geom_store.F... +Compiling qmd_kinetic.F... qmd_driver.F:135:55: 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) @@ -44840,8 +44855,6 @@ 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling qmd_thermostat.F... -Compiling qmd_kinetic.F... qmd_gradient.F:43:51: 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) @@ -44887,6 +44900,15 @@ Compiling qmd_tddft_enmo.F... Compiling qmd_namd_init.F... Compiling qmd_namd_input.F... +Compiling qmd_set_den.F... +qmd_namd_init.F:72:49: + + 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 +...... + 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -44895,7 +44917,6 @@ 302 | if(.not.rtdb_put(rtdb,'dft:noscf',mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling qmd_set_den.F... qmd_tdks_enmo.F:43:51: 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,en(1))) @@ -44905,22 +44926,6 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling qmd_coords_vels.F... -qmd_tddft_enmo.F:70:50: - - 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) - | 1 -...... - 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmd_namd_init.F:72:49: - - 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 -...... - 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmd_namd_input.F:46:52: 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -44930,6 +44935,14 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling qmd_civecs_read.F... +qmd_tddft_enmo.F:70:50: + + 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) + | 1 +...... + 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling qmd_property.F... Compiling qmd_ext.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/qmd' @@ -44949,9 +44962,6 @@ Compiling et_input.F... Compiling et_det.F... Compiling et_2e.F... -Compiling et_movecs_read.F... -Compiling et_vectors_inp.F... -Compiling et_fock.F... et_input.F:51:60: 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) @@ -44960,24 +44970,27 @@ 51 | if (.not. rtdb_put(rtdb,'et:method_2e', MT_INT, 1, method_2e)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling et_dens_prod.F... -et_calc.F:632:53: +Compiling et_movecs_read.F... +Compiling et_vectors_inp.F... +Compiling et_fock.F... +et_movecs_read.F:106:43: - 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)). -Compiling et_omega2_mult.F... -et_movecs_read.F:106:43: - - 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status - | 2 + 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status + | 2 ...... 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)). +Compiling et_dens_prod.F... +Compiling et_omega2_mult.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/etrans' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libetrans.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libetrans.a et_calc.o et_calc_fmo.o et_fmo_util.o et_input.o et_det.o et_2e.o et_movecs_read.o et_vectors_inp.o et_fock.o et_dens_prod.o et_omega2_mult.o @@ -44994,7 +45007,6 @@ Compiling tce_energy_fragment.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' Making all in include -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' tce_input.F:149:54: 149 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) @@ -45003,6 +45015,7 @@ 1807 | if (.not.rtdb_put(rtdb,'tce:lineresp',mt_log,1,lineresp)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' tce_energy_fragment.F:70:56: 60 | if (.not.rtdb_get(rtdb,'fragment:dipole',mt_log,1,dipole)) @@ -45222,8 +45235,8 @@ Compiling deletefile.F... Compiling reconcilefile.F... Compiling dratoga.F... -Compiling gatodra.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' +Compiling gatodra.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -45232,6 +45245,11 @@ 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling gatoeaf.F... +Compiling get_block.F... +Compiling put_block.F... +Compiling add_block.F... +Compiling tce_tidy.F... deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -45242,18 +45260,12 @@ 22 | integer i,j | ^ note: 'j' was declared here -Compiling gatoeaf.F... -Compiling get_block.F... -Compiling put_block.F... -Compiling add_block.F... -Compiling tce_tidy.F... get_block.F:21:17: 21 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling sf_test.F... -Compiling hbar.F... put_block.F:64:72: 64 | filename = filenames(j) @@ -45264,6 +45276,7 @@ 21 | integer i,j | ^ note: 'j' was declared here +Compiling hbar.F... add_block.F:29:17: 29 | integer i,j @@ -45309,6 +45322,8 @@ Compiling tce_mod1_new.F... Compiling tce_mod1_offset_new.F... Compiling tce_eom_init.F... +Compiling tce_eom_tidy.F... +Compiling tce_eom_xdiagon.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -45317,8 +45332,6 @@ 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_tidy.F... -Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... Compiling tce_t1_offset.F... Compiling tce_t2_offset.F... @@ -45365,56 +45378,6 @@ Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... Compiling tce_restart.F... -tce_mo2e_offset_intorb.F:141:72: - - 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a - | ^ -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_restart_triples.F... get_block_ind.F:200:72: @@ -45476,66 +45439,56 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -get_block_ind_sf.F:188:72: - - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) - | ^ -Warning: 'inx1' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:18: - - 47 | integer inx1,inx2,inx3,inx4 - | ^ -note: 'inx1' was declared here -get_block_ind_sf.F:188:72: +tce_mo2e_offset_intorb.F:141:72: - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) + 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a | ^ -Warning: 'inx2' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:23: +Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:20:25: - 47 | integer inx1,inx2,inx3,inx4 - | ^ -note: 'inx2' was declared here -get_block_ind_sf.F:188:72: + 20 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g1a' was declared here +tce_mo2e_offset_intorb.F:142:72: - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) + 142 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop | ^ -Warning: 'inx3' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:28: +Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:20:29: - 47 | integer inx1,inx2,inx3,inx4 - | ^ -note: 'inx3' was declared here -get_block_ind_sf.F:188:72: + 20 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g2a' was declared here +tce_mo2e_offset_intorb.F:139:72: - 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) + 139 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop | ^ -Warning: 'inx4' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:47:33: +Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:20:17: - 47 | integer inx1,inx2,inx3,inx4 - | ^ -note: 'inx4' was declared here -get_block_ind_sf.F:207:72: + 20 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g3a' was declared here +tce_mo2e_offset_intorb.F:140:72: - 207 | key_alpha = first_h + 140 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a | ^ -Warning: 'first_h' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:45:33: +Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:20:21: - 45 | integer key_ix,nkey,first_h,second_h - | ^ -note: 'first_h' was declared here -get_block_ind_sf.F:435:72: + 20 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g4a' was declared here +tce_mo2e_offset_intorb.F:138:72: - 435 | key_alpha = second_h + 138 | int_mb(k_a_offset+(length1+1)+ipos)=size_last | ^ -Warning: 'second_h' may be used uninitialized [-Wmaybe-uninitialized] -get_block_ind_sf.F:45:42: +Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:21:23: - 45 | integer key_ix,nkey,first_h,second_h - | ^ -note: 'second_h' was declared here + 21 | INTEGER size_last + | ^ +note: 'size_last' was declared here tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -45587,6 +45540,66 @@ | ^ note: 'size_last' was declared here Compiling tce_restart_quadruples.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 tce_mo2e_zones_4a_disk_ga.F:574:72: 574 | key_end(i)=ibuba @@ -45598,6 +45611,11 @@ | ^ note: 'ibuba' was declared here Compiling tce_dens_hh_offset.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +Compiling tce_dens_hp_offset.F... tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -45608,14 +45626,9 @@ 84 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_dens_hp_offset.F... Compiling tce_dens_pp_offset.F... Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' -Making all in diis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Compiling get_mo_rdm_hp.F... Compiling get_mo_rdm_ph.F... Compiling get_mo_rdm_pp.F... @@ -45627,8 +45640,6 @@ Compiling tce_fock_create.F... Compiling tce_multipole_create.F... Compiling tce_reference_check.F... -Compiling tce_fourindex_cleanup.F... -Compiling tce_fock_destroy.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -45637,6 +45648,8 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_fourindex_cleanup.F... +Compiling tce_fock_destroy.F... Compiling tce_multipole_destroy.F... Compiling tce_create_t1.F... Compiling tce_create_t2.F... @@ -45689,11 +45702,19 @@ 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_tile_new.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... +tce_tile_new.F:112:50: + + 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tce_ao2e_disk.F... Compiling tce_mo2e_disk.F... tce_init_new.F:121:51: @@ -45704,14 +45725,6 @@ 121 | if (.not.rtdb_get(rtdb,'dft:ipol',mt_int,1,ipol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tce_tile_new.F:112:50: - - 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tce_init_new.F:201:54: 191 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) @@ -45747,8 +45760,6 @@ Compiling tce_mo2e_disk_2eorb.F... Compiling tce_mo2e_incore_2eorb.F... Compiling tce_mo2e_incore_2eorb_split.F... -Compiling tce_mo2e_hybrid_2eorb_split.F... -Compiling tce_mo2e_offset_intorb_hybrid.F... tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a @@ -45759,7 +45770,8 @@ 387 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling tce_mo2e_2emet3.F... +Compiling tce_mo2e_hybrid_2eorb_split.F... +Compiling tce_mo2e_offset_intorb_hybrid.F... tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -45770,6 +45782,7 @@ 42 | logical rohf | ^ note: 'rohf' was declared here +Compiling tce_mo2e_2emet3.F... Compiling tce_mo2e_2emet3_n5.F... tce_tile_new.F:750:72: @@ -45781,6 +45794,16 @@ 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +tce_mo2e_2emet3_n5.F:602:72: + + 602 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet3_n5.F:76:34: + + 76 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -45791,6 +45814,28 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +Compiling tce_mo2e_2emet4.F... +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: + + 262 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:101:33: + + 101 | integer size_max1,size_max2,ip_max1,ip_max2 + | ^ +note: 'size_max2' declared here +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: + + 262 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:96:41: + + 96 | integer key_4af,offset_4af,size_4af + | ^ +note: 'size_4af' was declared here tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: 261 | if(size_4af.le.size_max2) then @@ -45811,37 +45856,16 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' -tce_mo2e_2emet3_n5.F:602:72: +tce_mo2e_2emet4.F:578:72: - 602 | key_end(i)=ibuba + 578 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3_n5.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_zones_4a_disk_4s_new_patch_m2.F:262:10: - - 262 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:101:33: - - 101 | integer size_max1,size_max2,ip_max1,ip_max2 - | ^ -note: 'size_max2' declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - - 262 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:96:41: - - 96 | integer key_4af,offset_4af,size_4af - | ^ -note: 'size_4af' was declared here tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then @@ -45862,9 +45886,9 @@ 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling tce_mo2e_2emet4.F... Compiling tce_mo2e_2emet4_n5.F... Compiling get_hash_block_ma.F... +Compiling ccsd_energy_loc.F... tce_mo2e_2emet4_n5.F:578:72: 578 | key_end(i)=ibuba @@ -45875,17 +45899,6 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling ccsd_energy_loc.F... -tce_mo2e_2emet4.F:578:72: - - 578 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4.F:82:34: - - 82 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here Compiling cc2_energy.F... Compiling ccsd_lambda.F... Compiling ccsd_lr_alpha.F... @@ -45904,7 +45917,6 @@ Compiling tce_schmidt.F... Compiling tensor_read_write.F... Compiling tce_diis_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_act.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -45921,6 +45933,7 @@ 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... @@ -45928,7 +45941,14 @@ Compiling new4ind_N5_osu.F... Compiling tce_mo2e_zones_4a_disk_ga_N5.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +new_ga4ind_N5.F:2049:39: + + 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, + | 1 +Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) Compiling tce_eom_xguess.F... +Compiling tce_eom_yguess.F... +Compiling ma_transpose.F... tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -45940,25 +45960,18 @@ | ^ note: 'ibuba' was declared here Compiling tce_diis.F... -Compiling tce_eom_yguess.F... -Compiling ma_transpose.F... -new_ga4ind_N5.F:2049:39: - - 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, - | 1 -Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) 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... -tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: +tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: - 738 | key_end(i)=ibuba + 753 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: +tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: 91 | integer imaxp12,istart,ibuba,sumx | ^ @@ -45968,19 +45981,16 @@ Compiling tce_jacobi_l2.F... Compiling tce_jacobi_l3.F... Compiling tce_jacobi_l4.F... -tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: +tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: - 753 | key_end(i)=ibuba + 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: +tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_jacobi_x1.F... -Compiling tce_jacobi_x2.F... -Compiling tce_jacobi_x3.F... tce_mo2e_zones_4a_disk_ga_N5.F:700:72: 700 | key_end(i)=ibuba @@ -45991,6 +46001,9 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +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... @@ -46043,8 +46056,6 @@ Compiling ccsd_2pdm_hhhh_mo.F... Compiling ccsd_2pdm_hhhp_mo.F... Compiling ccsd_2pdm_hhpp_mo.F... -Compiling ccsd_2pdm_hphh_mo.F... -Compiling ccsd_2pdm_hphp_mo.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -46061,6 +46072,8 @@ 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_2pdm_hphh_mo.F... +Compiling ccsd_2pdm_hphp_mo.F... Compiling ccsd_2pdm_hppp_mo.F... Compiling ccsd_2pdm_pphh_mo.F... Compiling ccsd_2pdm_pphp_mo.F... @@ -46157,13 +46170,15 @@ Compiling put_1pdm_pp.F... Compiling put_1pwdm_hp.F... Compiling ao_tiles.F... -Compiling btrans1.F... Compiling ao_1prdm_write.F... +Compiling btrans1.F... Compiling tce_gradients_doit.F... Compiling tce_grad_force.F... Compiling tce_grad1.F... Compiling tce_grad2.F... +Compiling btrans2.F... Compiling sym_2pdm_ao.F... +Compiling eomccsd_energy.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -46172,10 +46187,8 @@ 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling 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... @@ -46212,8 +46225,8 @@ Compiling ccsd_t2.F... Compiling cc2_t1.F... Compiling cc2_t2.F... -Compiling ccsd_1prdm.F... Compiling ccsd_1prdm_hh.F... +Compiling ccsd_1prdm.F... Compiling ccsd_1prdm_hp.F... Compiling ccsd_1prdm_ph.F... Compiling ccsd_1prdm_pp.F... @@ -46337,6 +46350,7 @@ 42 | integer k_right,l_right | ^ note: 'k_right' declared here +Compiling ccsdt2_q_left.F... ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -46357,27 +46371,26 @@ 36 | integer k_left,l_left | ^ note: 'k_left' declared here -ccsdt2_q.F:83:72: +ccsd2_q.F:58:72: - 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) + 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:43:20: +ccsd2_q.F:33:20: - 43 | integer k_left,l_left + 33 | integer k_left,l_left | ^ note: 'k_left' declared here -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 ccsdt2_q_left.F... Compiling ccsdt2_q_right.F... Compiling cr_ccsd_t_D.F... Compiling cr_ccsd_t_E.F... @@ -46385,6 +46398,23 @@ Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... Compiling m2_dot_m1t1.F... +Compiling ccsd_t_restart.F... +ccsd_t_restart.F:82:21: + + 59 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 82 | 1 size_table,dbl_mb(k_triples_table))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ccsd_t_restart.F:87:23: + + 62 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 87 | 1 size_table,dbl_mb(k_triples_table))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -46405,23 +46435,6 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here -Compiling ccsd_t_restart.F... -ccsd_t_restart.F:82:21: - - 59 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 82 | 1 size_table,dbl_mb(k_triples_table))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ccsd_t_restart.F:87:23: - - 62 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 87 | 1 size_table,dbl_mb(k_triples_table))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_t_6dts.F... Compiling ccsd_t_singles_l_6dts.F... Compiling ccsd_t_doubles_l_6dts.F... @@ -46596,8 +46609,8 @@ Compiling cr_eomccsd_t_n2_5_5_2.F... Compiling cr_eomccsd_t_n2_5_6.F... Compiling cr_eomccsd_t_n2_6.F... -Compiling cr_eomccsd_t_n2_6_1.F... Compiling offset_cr_eomccsd_t_n2_6_1.F... +Compiling cr_eomccsd_t_n2_6_1.F... 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... @@ -46611,44 +46624,44 @@ 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.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 -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 make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/cr-eomccsd_t' @@ -46739,11 +46752,6 @@ 80 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here -emb2.F:295:72: - - 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] emb1.F:303:72: 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -46794,6 +46802,11 @@ 128 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here +emb2.F:295:72: + + 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] emb2.F:82:22: 82 | integer k_right1,l_right1 !r0*M3(T1,T2) @@ -47090,42 +47103,42 @@ Compiling cr_eomccsd_tasim.F... Compiling cr_eomt_simac.F... Compiling ccsd_t_d_act.F... -cr_eomccsd_t_act.F:253:72: +cr_eomccsd_tasim.F:261:72: - 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_act.F:84:21: +cr_eomccsd_tasim.F:84:21: 84 | integer k_right,l_right | ^ note: 'k_right' declared here -cr_eomccsd_t_act.F:267:72: +cr_eomccsd_tasim.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_act.F:86:20: +cr_eomccsd_tasim.F:86:20: 86 | integer k_left,l_left | ^ note: 'k_left' declared here -cr_eomccsd_tasim.F:261:72: +cr_eomccsd_t_act.F:253:72: - 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_tasim.F:84:21: +cr_eomccsd_t_act.F:84:21: 84 | integer k_right,l_right | ^ note: 'k_right' declared here -cr_eomccsd_tasim.F:267:72: +cr_eomccsd_t_act.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_tasim.F:86:20: +cr_eomccsd_t_act.F:86:20: 86 | integer k_left,l_left | ^ @@ -47145,8 +47158,8 @@ Compiling tce_sort0.F... Compiling tce_sortacc0.f... Compiling new_sort2.F... -Compiling new_sort4.F... Compiling new_sort6.F... +Compiling new_sort4.F... Compiling tce_sort8.F... Compiling tce_sortacc8.F... Compiling tce_sort1.f... @@ -47244,8 +47257,8 @@ Compiling ccsdt_t1.F... Compiling ccsdt_t2.F... Compiling ccsdt_t3.F... -Compiling ccsdt_t2a.F... Compiling ccsdt_t1a.F... +Compiling ccsdt_t2a.F... Compiling ccsdt_t3a.F... Compiling ccsdt_t3_1.F... Compiling ccsdt_t3_1_1.F... @@ -47356,8 +47369,8 @@ Compiling OFFSET_ccsdt_t3a_1_4_1.F... Compiling ccsdt_t3a_1_4_2.F... Compiling ccsdt_t3a_1_5.F... -Compiling ccsdt_t3a_1_5_1.F... Compiling OFFSET_ccsdt_t3a_1_5_1.F... +Compiling ccsdt_t3a_1_5_1.F... Compiling ccsdt_t3a_1_5_2.F... Compiling ccsdt_t3a_1_6.F... Compiling ccsdt_t3a_1_7.F... @@ -47401,8 +47414,8 @@ Compiling ccsdt_t3a_7.F... Compiling ccsdt_t3a_8.F... Compiling ccsdt_t3a_8_1.F... -Compiling OFFSET_ccsdt_t3a_8_1.F... Compiling ccsdt_t3a_8_1_1.F... +Compiling OFFSET_ccsdt_t3a_8_1.F... Compiling OFFSET_ccsdt_t3a_8_1_1.F... Compiling ccsdt_t3a_8_1_2.F... Compiling ccsdt_t3a_8_1_2_1.F... @@ -47415,8 +47428,8 @@ Compiling OFFSET_ccsdt_t3a_8_2_1.F... Compiling ccsdt_t3a_8_2_2.F... Compiling ccsdt_t3a_8_3.F... -Compiling ccsdt_t3a_8_3_1.F... Compiling OFFSET_ccsdt_t3a_8_3_1.F... +Compiling ccsdt_t3a_8_3_1.F... Compiling ccsdt_t3a_8_3_2.F... Compiling ccsdt_t3a_8_4.F... Compiling ccsdt_t3a_8_5.F... @@ -47745,12 +47758,12 @@ Compiling ccsdt_lambda1_21_2.F... Compiling ccsdt_lambda1_21_2_1.F... Compiling OFFSET_ccsdt_lambda1_21_2_1.F... -Compiling ccsdt_lambda1_21_2_1_1.F... Compiling OFFSET_ccsdt_lambda1_21_2_1_1.F... +Compiling ccsdt_lambda1_21_2_1_1.F... Compiling ccsdt_lambda2.F... Compiling ccsdt_lambda2_1.F... -Compiling ccsdt_lambda2_2.F... Compiling ccsdt_lambda2_2_1.F... +Compiling ccsdt_lambda2_2.F... Compiling OFFSET_ccsdt_lambda2_2_1.F... Compiling ccsdt_lambda2_2_2.F... Compiling ccsdt_lambda2_3.F... @@ -47798,8 +47811,8 @@ Compiling ccsdt_lambda2_10_2_2.F... Compiling ccsdt_lambda2_10_2_2_1.F... Compiling OFFSET_ccsdt_lambda2_10_2_2_1.F... -Compiling ccsdt_lambda2_10_2_2_2.F... Compiling ccsdt_lambda2_10_2_3.F... +Compiling ccsdt_lambda2_10_2_2_2.F... Compiling ccsdt_lambda2_10_2_4.F... Compiling ccsdt_lambda2_10_3.F... Compiling ccsdt_lambda2_10_3_1.F... @@ -48123,8 +48136,8 @@ Compiling alpha_2_2_2.F... Compiling alpha_2_2_3_1.F... Compiling alpha_2_2_3.F... -Compiling alpha_2_2_4.F... Compiling alpha_2_2_4_1.F... +Compiling alpha_2_2_4.F... Compiling alpha_2_2.F... Compiling alpha_2_3_1_1.F... Compiling alpha_2_3_1_2.F... @@ -48147,8 +48160,8 @@ Compiling alpha_2_3_5_1.F... Compiling alpha_2_3_5.F... Compiling alpha_2_3_6_1.F... -Compiling alpha_2_3_7_1.F... Compiling alpha_2_3_6.F... +Compiling alpha_2_3_7_1.F... Compiling alpha_2_3_7.F... Compiling alpha_2_3_8_1.F... Compiling alpha_2_3_8.F... @@ -48161,8 +48174,8 @@ Compiling alpha_2_4_1_1.F... Compiling alpha_2_4_1.F... Compiling alpha_2_4.F... -Compiling alpha_2_5_10_1_1.F... Compiling alpha_2_5_10_1.F... +Compiling alpha_2_5_10_1_1.F... Compiling alpha_2_5_10_2_1.F... Compiling alpha_2_5_10_2.F... Compiling alpha_2_5_10_3_1.F... @@ -48179,8 +48192,8 @@ Compiling alpha_2_5_10_8_1.F... Compiling alpha_2_5_10_8.F... Compiling alpha_2_5_10.F... -Compiling alpha_2_5_11_1.F... Compiling alpha_2_5_11_1_1.F... +Compiling alpha_2_5_11_1.F... Compiling alpha_2_5_1_1.F... Compiling alpha_2_5_11.F... Compiling alpha_2_5_12_1_1.F... @@ -48201,16 +48214,16 @@ Compiling alpha_2_5_14.F... Compiling alpha_2_5_1.F... Compiling alpha_2_5_2_1.F... -Compiling alpha_2_5_2.F... Compiling alpha_2_5_3_1.F... +Compiling alpha_2_5_2.F... Compiling alpha_2_5_3_2.F... Compiling alpha_2_5_3.F... Compiling alpha_2_5_4_1.F... Compiling alpha_2_5_4_2_1.F... Compiling alpha_2_5_4_2.F... Compiling alpha_2_5_4.F... -Compiling alpha_2_5_5_1.F... Compiling alpha_2_5_5_2.F... +Compiling alpha_2_5_5_1.F... Compiling alpha_2_5_5.F... Compiling alpha_2_5_6_1.F... Compiling alpha_2_5_6.F... @@ -48286,8 +48299,8 @@ Compiling alpha_2_8_8_1_1.F... Compiling alpha_2_8_8_1.F... Compiling alpha_2_8_8.F... -Compiling alpha_2.F... Compiling alpha_2_8.F... +Compiling alpha_2.F... Compiling dip_r_1_1.F... Compiling dip_r_1_2.F... Compiling dip_r_1.F... @@ -48478,6 +48491,7 @@ 127 | if (.not.rtdb_put(rtdb,'mrcc:subsize',mt_int,1,isubsize)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' Compiling tce_mrcc_energy.F... Compiling tce_mrcc_readref.F... Compiling tce_mrcc_calcexcit.F... @@ -48486,6 +48500,19 @@ Compiling tce_mrcc_macpy.F... Compiling tce_mrcc_fillindexarray.F... Compiling tce_mrcc_uhf.F... +Compiling create_mr_evl_sorted.F... +Compiling pgcreatefile.F... +Compiling tce_mrcc_mo2e.F... +Compiling tce_mrcc_ao2e.F... +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_subnxtask.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -48507,21 +48534,7 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling create_mr_evl_sorted.F... -Compiling pgcreatefile.F... -Compiling tce_mrcc_mo2e.F... -Compiling tce_mrcc_ao2e.F... -Compiling tce_subnxtask.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_mrcc_sublock.c... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' tce_subnxtask.F:85:72: 85 | end @@ -48562,6 +48575,9 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling tce_mrcc_diis_tidy.F... Compiling tce_jacobi_sub_t1.F... +Compiling tce_jacobi_sub_t2.F... +Compiling tce_mrcc_c1.F... +Compiling tce_mrcc_c1_offset.F... tce_mrcc_tile.F:671:72: 671 | oatiles(1)=nblocks_a @@ -48572,9 +48588,6 @@ 45 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling tce_jacobi_sub_t2.F... -Compiling tce_mrcc_c1.F... -Compiling tce_mrcc_c1_offset.F... Compiling tce_mrcc_c2.F... Compiling tce_mrcc_c2_offset.F... Compiling tce_mrcc_mul_1.F... @@ -48629,15 +48642,15 @@ | ^ note: 'count' was declared here make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc' Compiling mr_ccsd_e.F... Compiling mr_ccsd_t1.F... Compiling mr_ccsd_t2.F... Compiling mr_ccsd_dcl.F... Compiling T2_C2_1.F... Compiling T2_C2.F... -Compiling T2_pg_C2.F... Compiling T2_pg_C2_1.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc' +Compiling T2_pg_C2.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.lock @@ -48774,9 +48787,9 @@ Compiling mm_data.F... Compiling mm_coords.F... Compiling mm_vdw.F... -Compiling mm_link.F... Compiling mm_bond.F... Compiling mm_bond_coords.F... +Compiling mm_link.F... Compiling mm_geom.F... Compiling mm_vdw_coords.F... Compiling mm_bq.F... @@ -48816,6 +48829,14 @@ 365 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale | ^ Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] +mm_data.F:574:51: + + 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) + | 1 +...... + 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). mm_link.F:297:17: 297 | integer i_i, i_j @@ -48831,6 +48852,54 @@ 297 | integer i_i, i_j | ^ note: 'i_j' was declared here +mm_data.F:418:29: + + 289 | call ga_brdcst(msg_smd,e, + | 2 +...... + 418 | call ga_brdcst(msg_smd,g, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +mm_link.F:487:72: + + 487 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale + | ^ +Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:420:17: + + 420 | integer i_i, i_j + | ^ +note: 'i_i' was declared here +mm_link.F:490:72: + + 490 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale + | ^ +Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:420:22: + + 420 | integer i_i, i_j + | ^ +note: 'i_j' was declared here +mm_link.F:828:72: + + 828 | rh = rq - (rq-rl)*a + | ^ +Warning: 'rl' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:812:28: + + 812 | double precision rq,rl,rh + | ^ +note: 'rl' was declared here +mm_link.F:828:72: + + 828 | rh = rq - (rq-rl)*a + | ^ +Warning: 'rq' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:812:25: + + 812 | double precision rq,rl,rh + | ^ +note: 'rq' was declared here mm_bond.F:1508:72: 1508 | xij = br(1,i1)-br(1,i2) @@ -48871,26 +48940,6 @@ 1454 | integer i1, i2, i3, i4 | ^ note: 'i4' was declared here -mm_link.F:487:72: - - 487 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale - | ^ -Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:420:17: - - 420 | integer i_i, i_j - | ^ -note: 'i_i' was declared here -mm_link.F:490:72: - - 490 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale - | ^ -Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:420:22: - - 420 | integer i_i, i_j - | ^ -note: 'i_j' was declared here mm_bond.F:1170:72: 1170 | xij = br(1,i1) - br(1,i2) @@ -48961,42 +49010,6 @@ 1597 | integer i1, i2, i3, i4 | ^ note: 'i4' was declared here -mm_data.F:574:51: - - 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) - | 1 -...... - 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mm_data.F:418:29: - - 289 | call ga_brdcst(msg_smd,e, - | 2 -...... - 418 | call ga_brdcst(msg_smd,g, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mm_link.F:828:72: - - 828 | rh = rq - (rq-rl)*a - | ^ -Warning: 'rl' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:812:28: - - 812 | double precision rq,rl,rh - | ^ -note: 'rl' was declared here -mm_link.F:828:72: - - 828 | rh = rq - (rq-rl)*a - | ^ -Warning: 'rq' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:812:25: - - 812 | double precision rq,rl,rh - | ^ -note: 'rq' was declared here mm_bond.F:1258:72: 1258 | xij = br(1,i1) - br(1,i2) @@ -49291,12 +49304,26 @@ Compiling dimqm_main.F... Compiling dimqm_polarizability.F... Compiling dimqm_f2d.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)). Compiling dimqm_iterative.F... Compiling qmr_real.F... +dimpar_input.F:265:38: + + 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) + | 2 +...... + 265 | $ mt_int, 1, iexp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling qmr_complex.F... Compiling matvecReal.F... -Compiling matvecComplex.F... -Compiling dimqm_EqmE.F... dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -49305,6 +49332,7 @@ 89 | if(.not. rtdb_get(rtdb,'dimqm:lfirst',mt_log, 1, lfirst)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling matvecComplex.F... dimqm_main.F:191:58: 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) @@ -49326,19 +49354,6 @@ 244 | $ call errquit("dimqm_main: can't free l_muold", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -dimqm_main.F:246:72: - - 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -qmr_complex.F:215:41: - - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 -...... - 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). dimqm_prep.F:238:33: 235 | $ mt_int, 1, iexp)) @@ -49347,13 +49362,11 @@ 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)). -matvecComplex.F:63:62: +dimqm_main.F:246:72: - 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)). + 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:68:63: 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) @@ -49370,23 +49383,23 @@ 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -dimpar_input.F:265:38: - - 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) - | 2 -...... - 265 | $ mt_int, 1, iexp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -dimqm_input.F:159:55: +Compiling dimqm_EqmE.F... +qmr_complex.F:215:41: - 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 + 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 2 ...... - 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). + 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling t2.F... +matvecComplex.F:63:62: + + 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 2 + 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). matvecReal.F:59:62: 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -49401,11 +49414,6 @@ 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... dimqm_printAtomicDipoles.F:63:23: 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) @@ -49414,6 +49422,11 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). +Compiling dimqm_indDipoles.F... +Compiling dimqm_printAtoms.F... +Compiling dimqm_addop.F... +Compiling dimqm_lclfld.F... +Compiling seeded_qmr_real.F... Compiling qmr_seed_real.F... dimqm_printAtoms.F:39:59: @@ -49424,6 +49437,15 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). Compiling seeded_qmr_real_augment.F... +Compiling dimqm_tidy.F... +qmr_seed_real.F:188:37: + + 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) + | 2 +...... + 188 | $ mt_dbl, 1,sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -49480,8 +49502,17 @@ 599 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dimqm_tidy.F... +seeded_qmr_real.F:121:38: + + 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) + | 2 +...... + 121 | $ mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling qmr_seed_complex.F... +Compiling seeded_qmr_complex.F... +Compiling dimqm_broadcast.F... seeded_qmr_real_augment.F:130:62: 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) @@ -49490,6 +49521,7 @@ 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling CubicSpline.F... seeded_qmr_real_augment.F:342:49: 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) @@ -49498,22 +49530,6 @@ 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)). -seeded_qmr_real.F:121:38: - - 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) - | 2 -...... - 121 | $ mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmr_seed_real.F:188:37: - - 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) - | 2 -...... - 188 | $ mt_dbl, 1,sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dimqm_lclfld.F:199:21: 81 | call ga_zero(g_dipel_i) @@ -49522,8 +49538,8 @@ 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) -Compiling seeded_qmr_complex.F... -Compiling dimqm_broadcast.F... +Compiling dim_fock_xc.F... +Compiling dim_getv.F... qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -49540,8 +49556,6 @@ 263 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling CubicSpline.F... -Compiling dim_fock_xc.F... seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -49565,7 +49579,7 @@ 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling dim_getv.F... +Compiling dim_tabcd.F... dimqm_broadcast.F:33:32: 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) @@ -49574,12 +49588,8 @@ 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling dim_tabcd.F... Compiling dim_eval_fnl.F... Compiling dim_grid_quadv0.F... -Compiling dim_grid_quadv0a.F... -Compiling dim_grid_quadv0b.F... -Compiling dimqm_seeding.F... dim_getv.F:107:72: 107 | & time2_xc-time1_xc @@ -49600,7 +49610,12 @@ 78 | double precision time1_xc,time2_xc | ^ note: 'time2_xc' was declared here +Compiling dim_grid_quadv0a.F... +Compiling dim_grid_quadv0b.F... +Compiling dimqm_seeding.F... Compiling dimqm_rohf.F... +Compiling dimqm_util.F... +Compiling dimqm_addop_uhf.F... dim_grid_quadv0.F:279:24: 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) @@ -49614,8 +49629,6 @@ 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) | 1 Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) -Compiling dimqm_util.F... -Compiling dimqm_addop_uhf.F... dimqm_util.F:73:57: 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -49748,7 +49761,6 @@ Compiling gw_input.F... Compiling gw_defaults.F... Compiling gw_init.F... -Compiling gw_finalize.F... gw_input.F:64:54: 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) @@ -49789,6 +49801,7 @@ 166 | if (.not. inp_i(nvqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling gw_finalize.F... gw_defaults.F:29:46: 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. @@ -49802,6 +49815,9 @@ Compiling gw_donewton.F... Compiling gw_cdgw.F... Compiling gw_cdgw_buildin.F... +Compiling gw_cdgw_newton.F... +Compiling gw_cdgw_graph.F... +Compiling gw_analytic.F... gw_init.F:83:56: 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) @@ -49818,9 +49834,6 @@ 325 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling gw_cdgw_newton.F... -Compiling gw_cdgw_graph.F... -Compiling gw_analytic.F... gw_cdgw_newton.F:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -49828,16 +49841,6 @@ 87 | call ga_brdcst(1038,clusters, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling gw_analytic_newton.F... -gw_cdgw_newton.F:173:32: - - 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 173 | call ga_brdcst(1038,lvars,2*logs,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling gw_analytic_graph.F... gw_cdgw_graph.F:200:32: 182 | call ga_brdcst(1038,lvars,2*logs,0) @@ -49846,30 +49849,17 @@ 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' -gw_analytic_newton.F:104:28: - - 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 104 | call ga_brdcst(1038,clusters, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_analytic_newton.F:204:32: +gw_cdgw_newton.F:173:32: - 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) | 2 ...... - 204 | call ga_brdcst(1038,lvars,2*logs,0) + 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_graph.F:141:32: - - 128 | call ga_brdcst(1038,converged,logs,0) - | 2 -...... - 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling gw_analytic_newton.F... +Compiling gw_analytic_graph.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' gw_cdgw_graph.F:326:72: 326 | $ resmat(1:npoints,iqp) ),dim=1)) @@ -49890,6 +49880,29 @@ 35 | double precision timer, timer2, rms3(3), const, nspace | ^ note: 'nspace' was declared here +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_analytic_graph.F:141:32: + + 128 | call ga_brdcst(1038,converged,logs,0) + | 2 +...... + 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling gw_ri_init.F... Compiling gw_invdiag.F... Compiling gw_tools.F... @@ -49905,15 +49918,6 @@ Compiling gw_cdgw_buildiw.F... Compiling gw_cdgw_buildin_graph.F... Compiling gw_cdgw_buildpi.F... -Compiling gw_cdgw_buildrn_minres.F... -gw_cdgw_buildrn_minres.F:207:28: - - 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) - | 2 -...... - 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_minres.F:96:46: 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) @@ -49942,6 +49946,25 @@ 344 | call ga_brdcst(1038,x,ma_sizeof(mt_dbl,n,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling gw_cdgw_buildrn_minres.F... +gw_cdgw_buildrn_minres.F:207:28: + + 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) + | 2 +...... + 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +gw_cdgw_buildpi.F:298:20: + + 298 | elseif (dorfp) then + | ^ +Warning: 'dorfp' may be used uninitialized [-Wmaybe-uninitialized] +gw_cdgw_buildpi.F:40:22: + + 40 | logical ok,dorfp + | ^ +note: 'dorfp' was declared here gw_cdgw_buildrn_minres.F:192:72: 192 | $ (0.5d0/(temp - arg))**2) ) @@ -49972,16 +49995,6 @@ 31 | integer g_3ceris,shlo,shhi,offset,ld | ^ note: 'offset' was declared here -gw_cdgw_buildpi.F:298:20: - - 298 | elseif (dorfp) then - | ^ -Warning: 'dorfp' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_buildpi.F:40:22: - - 40 | logical ok,dorfp - | ^ -note: 'dorfp' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libgwmol.lock @@ -53714,7 +53727,7 @@ 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.2107592 +Could not open file: tce_mrcc_sublock.F.3753575 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 @@ -53890,12 +53903,18 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F +cp util_module_avail_F.begin ../util/util_module_avail.F +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +cat util_module_avail_F.end >> ../util/util_module_avail.F echo The following subdirectories are built: >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG @@ -53909,12 +53928,6 @@ echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest 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 -cp util_module_avail_F.begin ../util/util_module_avail.F -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ - echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ - done -cat util_module_avail_F.end >> ../util/util_module_avail.F make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/config' ***warning LIBMPI ignored since FORCE_MPI_ENV not set*** ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** @@ -53926,13 +53939,19 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F -echo "# Request modules from user: pnnl" >> nwchem_config.h +cp util_module_avail_F.begin ../util/util_module_avail.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +echo "# Request modules from user: pnnl" >> nwchem_config.h +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG +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 @@ -53945,12 +53964,6 @@ echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest 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 -cp util_module_avail_F.begin ../util/util_module_avail.F -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ - echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ - done -cat util_module_avail_F.end >> ../util/util_module_avail.F make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/config' make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' @@ -53965,10 +53978,10 @@ ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 test -d /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64 -test -d /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX64 -./util/util_nwchem_version.bash Making libraries in include make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include' +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 for dir in include basis geom inp input pstat rtdb task symmetry util peigs perfm bq cons NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol 64to32blas; do \ echo Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/$dir ; \ (cd /build/reproducible-path/nwchem-7.2.3/build-mpich/src/$dir; make SKIP_COMPILERS=1 include_stamp) ; \ @@ -55449,6 +55462,7 @@ Compiling basisP.F... Compiling bas_blas.F... Compiling bas_blasP.F... +Compiling bas_vec_info.F... bas_checksum.F:45:43: 44 | call checksum_update(ltob, bas_spherical(basis)) @@ -55456,7 +55470,6 @@ 45 | call checksum_update(itob*ndbs_head, infbs_head(1,basis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling bas_vec_info.F... basisP.F:427:72: 427 | end @@ -55502,7 +55515,6 @@ Compiling geom_numcore.F... Compiling geom_checksum.F... Compiling geom_print_ecce.F... -Compiling geom_freeze.F... geom_numcore.F:107:51: 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then @@ -55519,6 +55531,7 @@ 112 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling geom_freeze.F... Compiling geom_fragment.F... Compiling geom_getsym.F... geom_freeze.F:54:49: @@ -55580,6 +55593,7 @@ 3367 | if (inp_compare(.false.,buf(1:4),elements(ind)(1:4))) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling geom_hnd.F... geom_input.F:4587:12: 4587 | IF(ATOMIC) WRITE(IW,*) 'THIS IS AN ATOM' @@ -55615,7 +55629,6 @@ 4482 | integer kat,k,JJC4,JJS4,jjc2,j,i | ^ note: 'k' was declared here -Compiling geom_hnd.F... geom_hnd.F:4628:12: 4627 | 120 DO 260 NR=1,N2 @@ -55721,8 +55734,8 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/geom' Making libraries in inp make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/inp' -Compiling hnd_rdfree.F... Compiling c_inp.c... +Compiling hnd_rdfree.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/inp' Compiling inp.F... Compiling inp_irange.F... @@ -55777,7 +55790,6 @@ Compiling input_title.F... Compiling get_inp_file.F... Compiling memory_def.F... -Compiling speech_input.F... input_set.F:173:12: 170 | $ int_mb(i_values)) @@ -55794,6 +55806,7 @@ 66 | call brdcst(Msg_StkMem, overify, mitob1, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling speech_input.F... input_set.F:153:21: 153 | if (.not. status) call errquit @@ -55832,15 +55845,15 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/pstat' Making libraries in rtdb make[3]: 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' 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_f2c.c... Compiling context.c... +Compiling context_f2c.c... rtdb.c: In function 'rtdb_broadcast': rtdb.c:91:11: warning: unused variable 'type' [-Wunused-variable] 91 | Integer type = msg_type; @@ -55853,6 +55866,9 @@ 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]); @@ -55860,9 +55876,6 @@ | | | | int Integer {aka long int} | %ld -context.c:135:13: warning: 'context_print' defined but not used [-Wunused-function] - 135 | static void context_print() - | ^~~~~~~~~~~~~ rtdb_seq.c: At top level: rtdb_seq.c:1192:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] 1192 | char* fname) @@ -55937,75 +55950,10 @@ Compiling task_optimize.F... Compiling task_freq.F... Compiling task_hessian.F... -task_energy.F:284:59: - - 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 284 | if (.not.rtdb_get(rtdb,'dft:which_mp2',mt_int,1,which_mp2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_energy.F:68:57: - - 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_energy.F:151:57: - - 151 | if (.not. rtdb_put(rtdb, 'task:energy', mt_dbl, 1, energy)) - | 1 -...... - 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -task_energy.F:160:58: - - 160 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -...... - 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -task_energy.F:163:59: - - 163 | if (.not. rtdb_put(rtdb, 'task:walltime', mt_dbl, 1, wall)) - | 1 -...... - 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling task_dynamics.F... Compiling task_thermo.F... -task_gradient.F:560:50: - - 320 | $ numerical)) numerical = .false. - | 2 -...... - 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_gradient.F:66:57: - - 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling task_et.F... Compiling task_save_state.F... -task_freq.F:131:58: - - 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task.F... task_dynamics.F:94:61: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -56014,6 +55962,8 @@ 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling task.F... +Compiling task_input.F... task_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -56022,6 +55972,23 @@ 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_freq.F:131:58: + + 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_et.F:46:57: + + 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) + | 2 +...... + 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling task_shell_input.F... task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -56038,24 +56005,62 @@ 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_input.F... -Compiling task_shell_input.F... -task_optimize.F:160:63: +task_gradient.F:560:50: - 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 320 | $ numerical)) numerical = .false. + | 2 ...... - 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_et.F:46:57: + 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_gradient.F:66:57: - 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) - | 2 + 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 ...... - 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) + 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_energy.F:284:59: + + 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 284 | if (.not.rtdb_get(rtdb,'dft:which_mp2',mt_int,1,which_mp2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_energy.F:68:57: + + 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 1 +...... + 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_energy.F:151:57: + + 151 | if (.not. rtdb_put(rtdb, 'task:energy', mt_dbl, 1, energy)) + | 1 +...... + 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +task_energy.F:160:58: + + 160 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +...... + 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +task_energy.F:163:59: + + 163 | if (.not. rtdb_put(rtdb, 'task:walltime', mt_dbl, 1, wall)) + | 1 +...... + 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) task_hessian.F:302:72: 302 | end @@ -56068,6 +56073,16 @@ note: 'status' was declared here Compiling task_num_grad.F... Compiling task_vscf.F... +Compiling task_property.F... +task_optimize.F:160:63: + + 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling task_dntmc.F... task.F:180:50: 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) @@ -56076,19 +56091,7 @@ 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling task_property.F... -Compiling task_dntmc.F... Compiling task_bsse.F... -Compiling task_jefftce.F... -task_dntmc.F:77:61: - - 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_ncc.F... task_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) @@ -56105,8 +56108,6 @@ 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_rfcf.F... -Compiling task_gwmol.F... task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -56123,6 +56124,18 @@ 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_dntmc.F:77:61: + + 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling task_jefftce.F... +Compiling task_ncc.F... +Compiling task_rfcf.F... +Compiling task_gwmol.F... task_rfcf.F:117:61: 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -56211,13 +56224,14 @@ Compiling gensym_extra.F... Compiling sym_vec_sym.F... Compiling ludcmp.F... -Compiling opprint.f... Compiling mprint.f... +Compiling opprint.f... Compiling sym_put_geom.F... Compiling spgen.F... Compiling sym_map.F... Compiling sym_nwc.F... Compiling sym_apply_op.F... +Compiling sym_get_cart.F... gensym_extra.F:59:10: 59 | if (lgth.gt.0) then @@ -56228,25 +56242,24 @@ 32 | integer iop,lgth,unitf,print_level,i,j | ^ note: 'lgth' was declared here -Compiling sym_get_cart.F... Compiling sym_grp_name.F... -sym_vec_sym.F:99:36: - - 99 | integer isphcart, i_nbf_per_sh - | ^ -Warning: 'i_nbf_per_sh' may be used uninitialized [-Wmaybe-uninitialized] Compiling sym_ap_cart.F... +Compiling sym_cent_map.F... +Compiling sym_num_ops.F... +Compiling sym_ops_get.F... gensym.f:314:13: 314 | isym=nops*3 | ^ Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sym_cent_map.F... -Compiling sym_num_ops.F... -Compiling sym_ops_get.F... Compiling sym_op_get.F... Compiling sym_pr_all.F... Compiling sym_geom_prj.F... +sym_vec_sym.F:99:36: + + 99 | integer isphcart, i_nbf_per_sh + | ^ +Warning: 'i_nbf_per_sh' may be used uninitialized [-Wmaybe-uninitialized] Compiling cross_prod.F... Compiling sym_op_cname.F... Compiling sym_pr_ops.F... @@ -56262,7 +56275,6 @@ Compiling sym_g_sym.F... Compiling wrcell.F... Compiling dctr.f... -Compiling sym_irrepname.F... sym_bs_irrep.F:165:72: 165 | n = n + nbf_per_ir(ir) @@ -56273,6 +56285,9 @@ 25 | integer class, op, ir, itrace, i | ^ note: 'itrace' was declared here +Compiling sym_irrepname.F... +Compiling sym_mol.F... +Compiling sym_abelian.F... sym_mo_adapt.F:324:30: 323 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -56280,8 +56295,6 @@ 324 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling sym_abelian.F... -Compiling sym_mol.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/symmetry' Compiling sym_sym.F... Compiling sym_mo_ap_op.F... @@ -56309,14 +56322,13 @@ Compiling input_echo.F... Compiling util_transpose.F... Compiling ga_iter_diag.F... -Compiling ga_maxelt.F... Compiling nga_idamax.F... +Compiling ga_maxelt.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... ga_iter_diag.F:377:72: 377 | end @@ -56327,6 +56339,16 @@ 83 | logical converged | ^ note: 'converged' was declared here +Compiling ga_list.F... +Compiling ga_it_proj.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)). ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -56335,23 +56357,22 @@ 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling ga_it_proj.F... Compiling ga_screen.F... Compiling ga_get_diag.F... -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 fortchar.c... Compiling seq_output.F... Compiling ga_mat2col.F... Compiling util_ch_brd.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 two_ind_trn.F... Compiling util_pname.F... +Compiling sread.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -56360,16 +56381,7 @@ 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 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... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -56378,9 +56390,10 @@ 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +Compiling banner.f... Compiling util_print.F... -cp util_v_stub.F util_version.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... @@ -56398,7 +56411,6 @@ 95 | If (Type .eq. 1) then | ^ Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] -Compiling scatter.f... mk_fit_xf.F:62:23: 62 | Integer NBF, Type, G_Tmp, G_S @@ -56414,9 +56426,11 @@ 61 | Logical Status, DoSplit | ^ note: 'dosplit' was declared here +Compiling scatter.f... Compiling ga_trace_dg.F... Compiling lcopy.f... Compiling util_legal.F... +Compiling util_file_name.F... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) @@ -56425,7 +56439,6 @@ 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling util_file_name.F... Compiling util_io_unit.F... Compiling util_speak.c... Compiling util_rtdb_speak.F... @@ -56440,11 +56453,6 @@ util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ -util_legal.F:335:16: - - 335 | do while (next_line(ibegin,iend,ilen,',',newchr(1:len_newchr))) - | ^ -Warning: 'len_newchr' may be used uninitialized [-Wmaybe-uninitialized] util_system.c: In function 'util_system_': util_system.c:40:16: warning: unused variable 'Siginit' [-Wunused-variable] 40 | void (*Siginit)(); @@ -56452,12 +56460,17 @@ util_system.c:39:9: warning: unused variable 'i' [-Wunused-variable] 39 | int i; | ^ +Compiling util_rtdb_state.F... +util_legal.F:335:16: + + 335 | do while (next_line(ibegin,iend,ilen,',',newchr(1:len_newchr))) + | ^ +Warning: 'len_newchr' may be used uninitialized [-Wmaybe-uninitialized] util_legal.F:316:24: 316 | integer len_newchr | ^ note: 'len_newchr' was declared here -Compiling util_rtdb_state.F... Compiling ecce_print.c... Compiling util_random.F... Compiling util_job.F... @@ -56476,6 +56489,16 @@ Compiling nw_inp_from_file.F... Compiling bgj.F... Compiling movecs_ecce.F... +Compiling moeig_read.F... +Compiling get_density.F... +movecs_ecce.F:122:38: + + 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) + | 2 + 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) + 122 | call ecce_print1(csym, mt_int, sym, nmo) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -56508,6 +56531,7 @@ 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling util_debug.c... nw_inp_from_file.F:46:72: 46 | end @@ -56518,16 +56542,16 @@ 1 | logical function nw_inp_from_character(rtdb, string) | ^ note: '__result_nw_inp_from_characte' was declared here -Compiling get_density.F... -Compiling moeig_read.F... -movecs_ecce.F:122:38: +Compiling util_erf.F... +moeig_read.F:69:45: - 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) - | 2 - 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) - 122 | call ecce_print1(csym, mt_int, sym, nmo) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). + 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_cflush.c... corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -56536,7 +56560,7 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling util_debug.c... +Compiling util_ascii_plot.F... bgj.F:399:60: 69 | & 1, itype)) then @@ -56545,17 +56569,6 @@ 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling util_erf.F... -Compiling util_cflush.c... -moeig_read.F:69:45: - - 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status - | 2 - 68 | if (ok .eq. 1) then - 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling util_ascii_plot.F... Compiling util_length_scale.F... Compiling ga_it2.F... Compiling ga_lkain_ext.F... @@ -56578,7 +56591,6 @@ Compiling util_perf_test.F... Compiling util_test_lu.F... Compiling util_test_eig.F... -Compiling util_dra_test.F... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -56611,6 +56623,22 @@ 1275 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +ga_extra.F:52:47: + + 44 | call ga_get(g_a, i, i, j, j, number, 1) + | 2 +...... + 52 | call ga_get(g_a, i, i, j, j, znumber, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_extra.F:54:46: + + 46 | call ga_put(g_a,i, i, j, j, number, 1) + | 2 +...... + 54 | call ga_put(g_a,i, i, j, j, znumber, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). util_patch_test.F:821:24: 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, @@ -56643,54 +56671,87 @@ 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_extra.F:52:47: +Compiling util_dra_test.F... +ga_it2.F:969:55: - 44 | call ga_get(g_a, i, i, j, j, number, 1) - | 2 + 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) + | 2 ...... - 52 | call ga_get(g_a, i, i, j, j, znumber, 1) - | 1 + 969 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, za, maxmaxsub) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_extra.F:54:46: +util_ga_test.F:1198:35: - 46 | call ga_put(g_a,i, i, j, j, number, 1) - | 2 + 1198 | call ga_get(g_a, 1, n, 1, n, b, n) + | 1 ...... - 54 | call ga_put(g_a,i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -util_dra_test.F:101:38: + 1560 | call ga_get(g_a, 1, n, 1, n, b, n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +util_ga_test.F:1232:52: - 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 1 + 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), 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: + 1594 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +util_ga_test.F:891:52: - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 + 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 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: + 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:891:68: - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 + 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 1 ...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -ga_it2.F:969:55: + 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:975:25: - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 + 975 | call ga_scale(g_a, factor) + | 1 ...... - 969 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, za, maxmaxsub) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). + 1818 | call ga_scale(g_a, 0.123) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1012:29: + + 1012 | call ga_gather(g_a, v, iv, jv, m) + | 1 +...... + 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)). +util_ga_test.F:1044:30: + + 1044 | call ga_scatter(g_a, v, iv, jv, m) + | 1 +...... + 1903 | call ga_scatter(g_a, v, iv, jv, m) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1078:18: + + 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) + | 1 +...... + 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1078:38: + + 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) + | 1 +...... + 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). ga_it2.F:993:51: 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) @@ -56765,81 +56826,32 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling util_eaf_test.F... Compiling util_sf_test.F... -util_ga_test.F:1198:35: - - 1198 | call ga_get(g_a, 1, n, 1, n, b, n) - | 1 -...... - 1560 | call ga_get(g_a, 1, n, 1, n, b, n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -util_ga_test.F:1232:52: - - 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 1 -...... - 1594 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -util_ga_test.F:891:52: - - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 -...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:891:68: - - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 -...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:975:25: - - 975 | call ga_scale(g_a, factor) - | 1 -...... - 1818 | call ga_scale(g_a, 0.123) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1012:29: - - 1012 | call ga_gather(g_a, v, iv, jv, m) - | 1 -...... - 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)). -util_ga_test.F:1044:30: +util_dra_test.F:101:38: - 1044 | call ga_scatter(g_a, v, iv, jv, m) - | 1 + 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 1 ...... - 1903 | call ga_scatter(g_a, v, iv, jv, m) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1078:18: + 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: - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) + 162 | call ga_add(1, g_a, -1, g_b, g_b) | 1 ...... - 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) + 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) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1078:38: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_dra_test.F:162:26: - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 ...... - 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)). + 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling ga_lkain_2cpl3.F... Compiling util_io.F... -Compiling util_xyz.F... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -56872,7 +56884,7 @@ 387 | ierr = eaf_read(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling util_ma.F... +Compiling util_xyz.F... ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -56905,6 +56917,7 @@ 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_ma.F... Compiling util_mpinap.c... Compiling ga_lkain_2cpl3_ext.F... Compiling util_dgeev.F... @@ -56924,8 +56937,8 @@ 602 | logical debug1 | ^ note: 'debug1' was declared here -Compiling util_fadvise.c... ./util_scalapack_info.bash +Compiling util_fadvise.c... Compiling ga_conjg.F... Compiling nwmolden.F... Compiling ao_1prdm_read.F... @@ -56936,6 +56949,12 @@ 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... util_md.F:852:72: 852 | b=a(i,k) @@ -56956,19 +56975,13 @@ 824 | integer idim,i,j,k,l,m | ^ note: 'k' was declared here -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... -Making all in md5 make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' +Making all in md5 Compiling util_version.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' Compiling util_scalapack_info.F... ga_lkain_2cpl3_ext.F:5289:72: @@ -57027,6 +57040,8 @@ 116 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) | ^~~~~~~~~~~~~~~~~~~~~~ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' +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 util_pack.F... Compiling dabssum.F... @@ -57035,6 +57050,7 @@ Compiling ifill.f... Compiling mabyte_fill.F... Compiling zfill.f... +Compiling ga_it_lsolve.F... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -57043,13 +57059,17 @@ 134 | call ifill(ndo, 0, unpacked(i2-base), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). -Compiling ga_it_lsolve.F... Compiling ga_it_orth.F... Compiling ga_orthog.F... Compiling idamin.f... Compiling util_jacobi.F... Compiling util_rsg.f... +echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a +/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a Compiling stpr_sjacobi.F... +Compiling util_memcpy.c... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -57060,20 +57080,26 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^ note: 'rnorm_prev' was declared here -Compiling util_memcpy.c... Compiling ga_accback.c... -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_asymmetr.c... Compiling util_gnxtval.c... Compiling nxtask.F... Compiling util_mirror.F... -echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a Compiling ga_copy_dz.F... -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 dgami.f... +Compiling util_eri_cholesky.F... +Compiling util_test_cholesky.F... +Compiling util_sillysort.F... +Compiling util_talker.c... +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) +Compiling icopy.f... nxtask.F:125:72: 125 | end @@ -57084,23 +57110,14 @@ 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here -Compiling util_eri_cholesky.F... nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -Compiling util_test_cholesky.F... -Compiling util_sillysort.F... -Compiling util_talker.c... -Compiling icopy.f... Compiling dsum.f... Compiling dgefa.f... +util_talker.c: In function 'util_talker_': +util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] + 23 | int sock = 0, valread; + | ^~~~~~~ Compiling zsum.f... -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) dgami.f:351:72: 351 | DCSEVL = 0.5D0*(B0-B2) @@ -57111,10 +57128,6 @@ 327 | DOUBLE PRECISION B0, B1, B2, CS(*), ONEPL, TWOX, X, D1MACH | ^ note: 'b2' was declared here -util_talker.c: In function 'util_talker_': -util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] - 23 | int sock = 0, valread; - | ^~~~~~~ dgami.f:937:10: 937 | 20 IF (I .EQ. NOS) CALL XERMSG ('SLATEC', 'INITDS', @@ -57171,6 +57184,23 @@ Compiling chol_bcst.c... Compiling choleski9.c... Compiling ci_entry.c... +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 +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; + | ^~~~~~ pscale.c: In function 'pscale_': pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] 232 | nproc, msize, maxinfo; @@ -57184,16 +57214,10 @@ pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 231 | Integer il, linfo, me, | ^~~~~ -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; - | ^~~~~~ +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; + | ^~~~~ 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]); @@ -57201,6 +57225,36 @@ | | | | int Integer {aka long int} | %ld +clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:42: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 139 | DoublePrecision eps, xj1, xj2; + | ^~~ +clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 134 | Integer me; + | ^~ +clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] + 128 | Integer j, num_cls, num_all_cls; + | ^~~~~~~~~~~ +clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] + 127 | Integer jblk, nblk; + | ^~~~ 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", @@ -57222,18 +57276,6 @@ | ~~~~~~ | | | Integer {aka long int} -clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld pstein5.c: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", | ~^ @@ -57254,24 +57296,10 @@ | ~~~~~~ | | | 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) + | ^~~~~~~~~~~~ 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", | ~^ @@ -57292,13 +57320,6 @@ | ~~~~~ | | | Integer {aka long int} -mgscs.c: In function 'mgscs': -mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld 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", | ~^ @@ -57309,43 +57330,6 @@ | ~~~~~~~ | | | Integer {aka long int} -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) - | ^~~~~~~~~~~~ -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); - | ^~~~~~~~~~~~ -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': 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", @@ -57377,12 +57361,46 @@ | ~~ | | | Integer {aka long int} +clustrxx5.c: In function 'clustrinv5_': +clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] + 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; + | ^~~~ +ci_entry.c: In function 'ci_entry': +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; + | ^~~~~ +Compiling conjug22.c... ci_entry.c:122:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 122 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld +peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] + 39 | fflush(file); + | ^~~~~~~~~~~~ +peigs_dlasq1.c:38:5: note: call to 'fclose' here + 38 | fclose(file); + | ^~~~~~~~~~~~ ci_entry.c: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); | ~^ ~~~ @@ -57415,6 +57433,7 @@ | | | | int Integer {aka long int} | %ld +Compiling de_sym.c... ci_entry.c:321:68: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); | ~^ ~~~~~~~~~ @@ -57434,10 +57453,6 @@ | | | | int Integer {aka long int} | %ld -clustrxx5.c: In function 'clustrinv5_': -clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] - 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; - | ^~~~ ci_entry.c: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); | ~^ ~~~ @@ -57543,7 +57558,6 @@ | | | | int Integer {aka long int} | %ld -Compiling conjug22.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; @@ -57551,7 +57565,11 @@ choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] 292 | long length, root; | ^~~~~~ -Compiling de_sym.c... +de_sym.c: In function 'un_load': +de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] + 250 | Integer indx, jndx, j, k, icount; + | ^~~~~~ +Compiling exit.c... conjug22.c: In function 'lsl_conjugation2': conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; @@ -57559,14 +57577,8 @@ conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 94 | Integer i, me, nvecsA, nvecsB, linfo, id; | ^~~~~ -de_sym.c: In function 'un_load': -de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] - 250 | Integer indx, jndx, j, k, icount; - | ^~~~~~ -Compiling exit.c... Compiling exit2.c... Compiling forLL.c... -Compiling forLU.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); @@ -57580,7 +57592,6 @@ | | | | int Integer {aka long int} | %ld -exit2.c: In function 'l_exit_': 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); @@ -57588,12 +57599,6 @@ | | | | int Integer {aka long int} | %ld -exit2.c:61:39: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); - | ~^ ~~ - | | | - | 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); | ~^ ~~ @@ -57606,39 +57611,48 @@ | | | | int Integer {aka long int} | %ld +Compiling forLU.c... +Compiling gmax.c... +Compiling inverse.c... +exit2.c: In function 'l_exit_': +exit2.c:61:39: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld exit2.c:61:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld -Compiling gmax.c... -Compiling inverse.c... Compiling lu_mxm2.c... -Compiling mapdif.c... -Compiling mapdif1.c... -mapdif.c: In function 'mapdif_': -mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 77 | Integer me; - | ^~ -Compiling matmax.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 mdif2b.c... inverse.c: In function 'inverseL': inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] 225 | Integer length; | ^~~~~~ +Compiling mapdif.c... +Compiling mapdif1.c... +Compiling matmax.c... +mapdif.c: In function 'mapdif_': +mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 77 | Integer me; + | ^~ +Compiling mdif2b.c... +Compiling mdiff1.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 mdiff1.c... Compiling mdiff2.c... Compiling memreq.c... Compiling memreq_f.c... +Compiling mgs5.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); @@ -57652,7 +57666,6 @@ | | | | int Integer {aka long int} | %ld -Compiling mgs5.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; | ^~~~~~ @@ -57685,6 +57698,7 @@ | ^~~~~~~~~ Compiling mxm25.c... memreq_f.c: In function 'fmemreq_': +Compiling mxm5x.c... 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); | ~^ ~~ @@ -57697,13 +57711,11 @@ | | | | int Integer {aka long int} | %ld -Compiling mxm5x.c... Compiling mxm88.c... Compiling mxm_ll1.c... Compiling onenorm.c... Compiling ortho.c... Compiling pdspev_c.c... -Compiling pdspevx.c... ortho.c: In function 'ortho': ortho.c:162:44: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", @@ -57735,8 +57747,8 @@ | ~~ | | | Integer {aka long int} +Compiling pdspevx.c... 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 ); @@ -57806,6 +57818,7 @@ 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, | ^~~~~ pdspevx.c: In function 'pdspevx': +Compiling pdspgvx.c... 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); | ~^ ~~ @@ -57938,6 +57951,8 @@ pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ +Compiling pdsptri.c... +Compiling peigs_cmod.f... pdspgvx.c: In function 'pdspgvx': pdspgvx.c:422:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -57979,6 +57994,17 @@ | ~~~~~~ | | | Integer {aka long int} +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} 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", | ~^ @@ -58047,19 +58073,6 @@ | | | | int Integer {aka long int} | %ld -Compiling pdsptri.c... -Compiling peigs_cmod.f... -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", | ~^ @@ -58100,7 +58113,6 @@ | ~~ | | | Integer {aka long int} -Compiling pipe_fut.c... 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", | ~^ @@ -58126,9 +58138,7 @@ 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 pmmLSL.c... -Compiling pmmLUL.c... -Compiling pmmlsl2.c... +Compiling pipe_fut.c... pdsptri.c: In function 'pdsptri': pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -58194,27 +58204,25 @@ | | | | int Integer {aka long int} | %ld +Compiling pmmLSL.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; | ^~~~~ -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 pxerbla.c... +Compiling pmmLUL.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; | ^~~~~~ -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 pmmlsl2.c... +Compiling pxerbla.c... Compiling qsort.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 resid.c... +Compiling residual.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); @@ -58222,8 +58230,13 @@ | | | | int Integer {aka long int} | %ld -Compiling resid.c... -Compiling residual.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 sfnorm.c... Compiling shellsort.c... Compiling soluf.c... @@ -58234,27 +58247,17 @@ 91 | DoublePrecision safeulp; | ^~~~~~~ Compiling sort.c... +Compiling sorteig.c... +Compiling tred22.c... sort.c: In function 'G_count': +Compiling treesort3.c... sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] 43 | Integer i, j, *k; | ^ -Compiling sorteig.c... -Compiling tred22.c... -Compiling treesort3.c... Compiling tresid.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 util.c... Compiling xerbla.c... -Compiling mapchk.c... -Compiling pdiff.c... -tresid.c: In function 'tresid': tred22.c: In function 'tred2': -tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] - 118 | DoublePrecision t, derror, normA, ulp, dumb; - | ^~~~ 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); | ~^ ~~ @@ -58267,6 +58270,29 @@ | | | | int Integer {aka long int} | %ld +sorteig.c: In function 'sorteig': +sorteig.c:61:27: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] + 61 | Integer me, naproc, nvecsZ, indx, jj, isaved, jlast, itmp, + | ^~~~~~ +treesort3.c: In function 'reduce_list3': +treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] + 109 | Integer *junk, k, num_indx; + | ^~~~ +Compiling mapchk.c... +tresid.c: In function 'tresid': +tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] + 118 | DoublePrecision t, derror, normA, ulp, dumb; + | ^~~~ +mapchk.c: In function 'mapchk_': +mapchk.c:59:3: warning: this 'for' clause does not guard... [-Wmisleading-indentation] + 59 | for (indx = 0; indx < *n; indx++ ) + | ^~~ +mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' + 64 | iptr++; + | ^~~~ +Compiling pdiff.c... +Compiling pgexit.c... +Compiling reducemap.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_()); @@ -58284,27 +58310,8 @@ | ~~~~~ | | | Integer {aka long int} -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++; - | ^~~~ -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 reducemap.c... Compiling pstebz10.c... -pgexit.c: In function 'pgexit': -pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); - | ~^ ~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld +Compiling pstebz11.c... pdiff.c: In function 'pdiff': pdiff.c:104:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 104 | fprintf( stderr, " Error in pdiff. me = %d not in proclist. \n", me ); @@ -58332,25 +58339,15 @@ | ~~~~~~~~~ | | | Integer {aka long int} -Compiling pstebz11.c... +pgexit.c: In function 'pgexit': +pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); + | ~^ ~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld Compiling inv_it4.c... -pstebz10.c: In function 'pstebz10_': Compiling inv_it5.c... -pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 244 | DoublePrecision eps, tmp; - | ^~~ -pstebz10.c:229:24: warning: variable 'safemn' set but not used [-Wunused-but-set-variable] - 229 | DoublePrecision ulp, safemn, onenrm; - | ^~~~~~ -pstebz10.c:229:19: warning: variable 'ulp' set but not used [-Wunused-but-set-variable] - 229 | DoublePrecision ulp, safemn, onenrm; - | ^~~ -pstebz10.c:226:11: warning: variable 'j' set but not used [-Wunused-but-set-variable] - 226 | Integer j, i, i1split, jsplit, blksz; - | ^ -pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 225 | nproc, msize, maxinfo, *i_work, *proclist; - | ^~~~~ Compiling inv_it3.c... pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] @@ -58374,25 +58371,30 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ -inv_it4.c: In function 'inv_it4': +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; + | ^~~~~ +Compiling peigs_tldlfact.c... +Compiling clustrf5.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 peigs_tldlfact.c... -inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 78 | DoublePrecision xj, sep; - | ^~~ -inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] - 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; - | ^~~~~~ -Compiling clustrf5.c... Compiling r_ritz.c... -Compiling gdot.F... -clustrf5.c: In function 'clustrf5_': -clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] - 188 | DoublePrecision ortol, xj, sepfine; - | ^~~~~ +inv_it4.c: In function 'inv_it4': pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -58405,13 +58407,17 @@ pstebz11.c:227:14: note: 'nlow' was declared here 227 | iii, m, nlow, me, ncol, k, nn_procs, | ^~~~ -r_ritz.c: In function 'r_ritz_': -r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] - 32 | DoublePrecision *dptr, *dscrat; - | ^~~~~~ -r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] - 32 | DoublePrecision *dptr, *dscrat; - | ^~~~ +inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 78 | DoublePrecision xj, sep; + | ^~~ +inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] + 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; + | ^~~~~~ +Compiling gdot.F... +clustrf5.c: In function 'clustrf5_': +clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] + 188 | DoublePrecision ortol, xj, sepfine; + | ^~~~~ pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 512 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -58424,6 +58430,13 @@ 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:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] 451 | sep = xj - xjm; | ~~~~^~~~~~~~~~ @@ -58453,12 +58466,22 @@ 123 | RETURN | ^ Warning: '__result_neblw2' may be used uninitialized [-Wmaybe-uninitialized] +Compiling xstop.f... neblw2.F:35:29: 35 | INTEGER FUNCTION NEBLW2(N, V, D, E, WORK, INFO ) | ^ note: '__result_neblw2' was declared here -Compiling xstop.f... +inverm.F:497:72: + + 497 | IC = ICD + | ^ +Warning: 'icd' may be used uninitialized [-Wmaybe-uninitialized] +inverm.F:422:22: + + 422 | INTEGER I,IC,ICD,IC0,IC1,IC2,MK1,MK2,MMAX + | ^ +note: 'icd' was declared here dstebz3.F:501:18: 501 | IF( GU.LT.WL ) THEN @@ -58499,16 +58522,6 @@ 194 | $ TMP1, TMP2, TNORM, ULP, WKILL, WL, WLU, WU, WUL | ^ note: 'wul' was declared here -inverm.F:497:72: - - 497 | IC = ICD - | ^ -Warning: 'icd' may be used uninitialized [-Wmaybe-uninitialized] -inverm.F:422:22: - - 422 | INTEGER I,IC,ICD,IC0,IC1,IC2,MK1,MK2,MMAX - | ^ -note: 'icd' was declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/src/f77' (cd ./comm; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/comm' @@ -58544,69 +58557,6 @@ Compiling bortho_f.c... Compiling mxm25_f.c... Compiling mxm5x_f.c... -Compiling mxm88_f.c... -Compiling onenorm_f.c... -Compiling pdspev_f.c... -Compiling ortho_f.c... -Compiling pdspevx_f.c... -Compiling pdspgv_f.c... -Compiling pdspgvx_f.c... -Compiling resid_f.c... -pdspevx_f.c: In function 'pdspevx_': -pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 171 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspevx_f.c:170:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 171 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspevx_f.c:182:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 182 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_f.c: In function 'pdspev_': -Compiling residual_f.c... -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 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", @@ -58638,6 +58588,10 @@ | ~~ | | | Integer {aka long int} +Compiling mxm88_f.c... +Compiling onenorm_f.c... +Compiling ortho_f.c... +Compiling pdspev_f.c... ortho_f.c: In function 'ortho_': ortho_f.c:115:46: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", @@ -58649,6 +58603,7 @@ | ~~ | | | Integer {aka long int} +Compiling pdspevx_f.c... ortho_f.c:115:56: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -58669,6 +58624,36 @@ | ~~ | | | Integer {aka long int} +Compiling pdspgv_f.c... +Compiling pdspgvx_f.c... +Compiling resid_f.c... +pdspev_f.c: In function 'pdspev_': +pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 148 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspev_f.c:147:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 148 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspev_f.c:159:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 159 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspgv_f.c: In function 'pdspgv_': pdspgv_f.c:159:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -58696,6 +58681,8 @@ | | | | int Integer {aka long int} | %ld +Compiling residual_f.c... +Compiling sonenorm_f.c... 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", @@ -58723,8 +58710,34 @@ | | | | int Integer {aka long int} | %ld -Compiling sonenorm_f.c... Compiling tresid_f.c... +pdspevx_f.c: In function 'pdspevx_': +pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 171 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspevx_f.c:170:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 171 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspevx_f.c:182:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 182 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld Compiling choleski_f.c... Compiling inverse_f.c... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/ctof' @@ -58870,14 +58883,12 @@ Compiling cando_sp.F... Compiling exact_mem.F... Compiling exactd_mem.F... -Compiling int_1cg.F... Compiling int_1e3ov.F... Compiling int_1estv.F... +Compiling int_1cg.F... Compiling int_2e2c.F... Compiling int_2e3c.F... Compiling int_acc.F... -Compiling int_canon.F... -Compiling int_chk_init.F... cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -58885,7 +58896,6 @@ :11:0: note: this is the location of the previous definition -Compiling int_chk_sh.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS @@ -58893,12 +58903,18 @@ :11:0: note: this is the location of the previous definition +Compiling int_canon.F... +Compiling int_chk_init.F... +Compiling int_chk_sh.F... Compiling int_func_c.F... Compiling int_init.F... Compiling int_l1e3ov.F... Compiling int_l1eall.F... Compiling int_l1eh1.F... Compiling int_l1eke.F... +Compiling int_l1eov.F... +Compiling int_l1epe.F... +Compiling int_l2e2c.F... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then @@ -58907,14 +58923,6 @@ 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling int_l1eov.F... -Compiling int_l1epe.F... -Compiling int_l2e2c.F... -Compiling int_l2e3c.F... -Compiling int_lgen1e.F... -Compiling int_mem.F... -Compiling int_mpolel.F... -Compiling int_mpole.F... exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) @@ -58923,11 +58931,15 @@ 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_l2e3c.F... +Compiling int_lgen1e.F... +Compiling int_mem.F... +Compiling int_mpolel.F... +Compiling int_mpole.F... Compiling int_nint.F... Compiling int_pgen1e.F... Compiling int_projpole.F... Compiling int_term.F... -Compiling intd_1eh1.F... int_mpole.F:315:72: 315 | if (Li.eq.-1) i_gen = i_gen_save @@ -58948,8 +58960,8 @@ 103 | integer i_gen_save, j_gen_save | ^ note: 'j_gen_save' was declared here +Compiling intd_1eh1.F... Compiling intd_1eov.F... -Compiling intd_1eke.F... int_projpole.F:168:72: 168 | if (Li.eq.-1) i_gen = i_gen_save @@ -58960,13 +58972,13 @@ 88 | integer i_gen_save | ^ note: 'i_gen_save' was declared here +Compiling intd_1eke.F... Compiling int_1er.F... Compiling intd_2e2c.F... Compiling intd_2e3c.F... Compiling intd_2e4c.F... Compiling intd_init.F... Compiling intd_1e3ov.F... -Compiling intbd_init4c.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -58991,8 +59003,7 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intbd_2e4c.F... -Compiling intbdd_init4c.F... +Compiling intbd_init4c.F... intd_init.F:368:50: 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) @@ -59001,6 +59012,8 @@ 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling intbd_2e4c.F... +Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... Compiling intd_mpolel.F... intbd_2e4c.F:283:29: @@ -59020,8 +59033,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling intdd_1eh1.F... -Compiling intdd_1eov.F... -Compiling intdd_2e2c.F... intbdd_2e4c.F:236:25: 236 | call ycopy (numint,eri,1,scr,1) @@ -59030,15 +59041,14 @@ 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling intdd_1eov.F... +Compiling intdd_2e2c.F... Compiling intdd_2e4c.F... Compiling intdd_2e3c.F... Compiling intdd_init.F... Compiling intp_1eke.F... Compiling intp_1eov.F... Compiling intp_1epe.F... -Compiling intp_2e2c.F... -Compiling intp_2e3c.F... -Compiling intp_mpole.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -59047,6 +59057,9 @@ 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling intp_2e2c.F... +Compiling intp_2e3c.F... +Compiling intp_mpole.F... Compiling intp_1e1cpe.F... Compiling intp_2e3ct.F... Compiling intp_mpolel.F... @@ -59074,6 +59087,7 @@ Compiling intpd_1e1cpe.F... Compiling intpd_1eke.F... Compiling intpd_1eov.F... +Compiling intpd_1epe.F... intp_mpolel.F:202:10: 202 | if ((num_int+l_int*ij_int_x).gt.lmpint) then @@ -59084,7 +59098,6 @@ 121 | integer l_int, ij_int, ij_int_x, num_int | ^ note: 'num_int' declared here -Compiling intpd_1epe.F... Compiling intpd_2e2c.F... Compiling intpd_2e3c.F... Compiling intpd_2e3ct.F... @@ -59148,7 +59161,6 @@ Compiling hf2oi.f... Compiling hf3OIs.f... Compiling hfabc.f... -Compiling hfctr3.f... hf1.F:190:72: 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod @@ -59159,6 +59171,7 @@ 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd | ^ note: 'npp' declared here +Compiling hfctr3.f... Compiling hferi.F... Compiling hferi_gen.F... Compiling hfkei.f... @@ -59201,8 +59214,8 @@ Compiling nmcoef.F... Compiling int_norm_2c.F... Compiling int_chk_sum.F... -Compiling nmcoef2c.F... Compiling int_spcart.F... +Compiling nmcoef2c.F... int_spcart.F:824:39: 824 | call ycopy((ndima*(2*ls+1)*ngls),0.0d00,0,blockout,1) @@ -59407,6 +59420,16 @@ Compiling d_datlog.F... Compiling spec_calcint.F... Compiling spec_destiny.F... +big_service.F:805:72: + + 805 | s=zero + | ^ +Warning: 'zero' is used uninitialized [-Wuninitialized] +big_service.F:805:12: + + 805 | s=zero + | ^ +note: 'zero' was declared here Compiling memoha.F... texas_hf.F:436:72: @@ -59658,336 +59681,111 @@ 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -big_service.F:805:72: - - 805 | s=zero - | ^ -Warning: 'zero' is used uninitialized [-Wuninitialized] -big_service.F:805:12: - - 805 | s=zero - | ^ -note: 'zero' was declared here -spec_calcint.F:102:72: - - 102 | call doblock2(ibl,bl(ijblock),idoit) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:106:72: - - 106 | call doblock2(kbl,bl(klblock),jdoit) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:111:72: - - 111 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:111:72: - - 111 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 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: +spec_block.F:84:72: - 134 | * bl(isbl_copy) ) + 84 | * bl(nblock1),nbl1,nbl2,nbl4) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:134:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: - 134 | * bl(isbl_copy) ) + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:136:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: - 136 | * bl(isbl_copy),maxsize) + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:136:72: +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: - 136 | * bl(isbl_copy),maxsize) + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 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 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: - 158 | * bl(ijpres2),bl(klpres2) ) + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 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 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 158 | * bl(ijpres2),bl(klpres2) ) + 122 | * bl(mxsize),bl(mxpair)) | 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 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 158 | * bl(ijpres2),bl(klpres2) ) + 122 | * bl(mxsize),bl(mxpair)) | 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 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 180 | * ibl,bl(ijblock),igo_back ) + 122 | * bl(mxsize),bl(mxpair)) | 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 'mxsize' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 180 | * ibl,bl(ijblock),igo_back ) + 122 | * bl(mxsize),bl(mxpair)) | 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 'mxpair' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: - 180 | * ibl,bl(ijblock),igo_back ) + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: - 180 | * ibl,bl(ijblock),igo_back ) + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 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 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: - 180 | * ibl,bl(ijblock),igo_back ) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +spec_block.F:1632:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +spec_block.F:1632:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +spec_block.F:1632:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +spec_block.F:1632:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +spec_block.F:1632:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nblok1' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:379:72: - - 379 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:379:72: - - 379 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:406:72: - - 406 | * bl(isymm),nblspec) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:406:72: - - 406 | * bl(isymm),nblspec) - | 1 -Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1404:72: - - 1404 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1404:72: - - 1404 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1455:72: - - 1455 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1455:72: - - 1455 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1459:72: - - 1459 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1459:72: - - 1459 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:893:72: - - 893 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:893:72: - - 893 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:897:72: - - 897 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:897:72: - - 897 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1793:72: - - 1793 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1793:72: - - 1793 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1815:72: - - 1815 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1815:72: - - 1815 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1819:72: - - 1819 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1819:72: - - 1819 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1237:72: - - 1237 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1237:72: - - 1237 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: - - 1241 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: +amshift.F:82:72: - 1241 | * bl(map_n0), nbls_n0) + 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:141:72: + + 141 | * bl(indxx),lni*lnj,lnk*lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1456:72: 1456 | * bl(indx), ijenx,klenx) @@ -60008,11 +59806,21 @@ 1506 | * bl(indx),ij3b,kl3b) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:168:72: + + 168 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1519:72: 1519 | * bl(indx), ij3b,kl3b) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:180:72: + + 180 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1531:72: 1531 | * bl(indx)) @@ -60028,6 +59836,11 @@ 1555 | * bl(indx)) | 1 Warning: Type mismatch in argument 'indx' 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) assemblx.F:1567:72: 1567 | * bl(indx)) @@ -60038,6 +59851,11 @@ 1582 | * lck,lcij,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' 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) assemblx.F:1593:72: 1593 | * lcl,lcij,bl(indx)) @@ -60048,6 +59866,11 @@ 1604 | * lci,lckl,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:251:72: + + 251 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1615:72: 1615 | * lcj,lckl,bl(indx)) @@ -60058,11 +59881,16 @@ 1626 | * lcij,lckl,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: +amshift.F:299:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 299 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +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:680:72: 680 | * bl(idx1),bl(indx), ijenx,klenx) @@ -60258,36 +60086,6 @@ 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) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) assemblx.F:55:72: 55 | * bl(ibuf2),bl(indx)) @@ -60323,143 +60121,356 @@ 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: +spec_calcint.F:102:72: - 84 | * bl(nblock1),nbl1,nbl2,nbl4) + 102 | call doblock2(ibl,bl(ijblock),idoit) | 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 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:106:72: - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + 106 | call doblock2(kbl,bl(klblock),jdoit) | 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 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:111:72: - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + 111 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:111:72: - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + 111 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + 114 | * isbdo,bl(isbl_split) ) | 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 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: - 122 | * bl(mxsize),bl(mxpair)) + 114 | * isbdo,bl(isbl_split) ) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: - 122 | * bl(mxsize),bl(mxpair)) + 114 | * isbdo,bl(isbl_split) ) | 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 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:126:72: - 122 | * bl(mxsize),bl(mxpair)) + 126 | call get_nparts(isupb,bl(isbl_part),nparts) | 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_part' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:134:72: - 122 | * bl(mxsize),bl(mxpair)) + 134 | * bl(isbl_copy) ) | 1 -Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:134:72: - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + 134 | * bl(isbl_copy) ) | 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_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:136:72: - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + 136 | * bl(isbl_copy),maxsize) | 1 -Warning: Type mismatch in argument 'npar' 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) +spec_calcint.F:136:72: - 1632 | * bl(nklbd),bl(nkled)) + 136 | * bl(isbl_copy),maxsize) | 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 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: - 1632 | * bl(nklbd),bl(nkled)) + 158 | * bl(ijpres2),bl(klpres2) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: + + 158 | * bl(ijpres2),bl(klpres2) ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: + + 158 | * bl(ijpres2),bl(klpres2) ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +spec_calcint.F:255:72: - 1632 | * bl(nklbd),bl(nkled)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +spec_calcint.F:255:72: - 1632 | * bl(nklbd),bl(nkled)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +spec_calcint.F:255:72: - 1632 | * bl(nklbd),bl(nkled)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +spec_calcint.F:255:72: - 1632 | * bl(nklbd),bl(nkled)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +spec_calcint.F:255:72: - 1632 | * bl(nklbd),bl(nkled)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -amshift.F:82:72: +spec_calcint.F:255:72: - 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:141:72: +Warning: Type mismatch in argument 'nblok1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 141 | * bl(indxx),lni*lnj,lnk*lnl) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:168:72: +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:379:72: - 168 | * bl(indxx),lni,lnj,lnk,lnl) + 379 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:180:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:379:72: - 180 | * bl(indxx),lni,lnj,lnk,lnl) + 379 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:195:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: - 195 | * bl(indxx),lni,lnj,lnk,lnl) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:219:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: - 219 | * bl(indxx),lni,lnj,lnk,lnl) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:251:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: - 251 | * bl(indxx),lni,lnj,lnk,lnl) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:299:72: +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: - 299 | * bl(indxx),lni,lnj,lnk,lnl) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:341:72: +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:406:72: - 341 | * bl(indxx),lni,lnj,lnk,lnl) + 406 | * bl(isymm),nblspec) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -Compiling precalc2.F... -Compiling prepint.F... +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:406:72: + + 406 | * bl(isymm),nblspec) + | 1 +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1404:72: + + 1404 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1404:72: + + 1404 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1455:72: + + 1455 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1455:72: + + 1455 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1459:72: + + 1459 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1459:72: + + 1459 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:893:72: + + 893 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:893:72: + + 893 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:897:72: + + 897 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:897:72: + + 897 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1793:72: + + 1793 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1793:72: + + 1793 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1815:72: + + 1815 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1815:72: + + 1815 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1819:72: + + 1819 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1819:72: + + 1819 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1237:72: + + 1237 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1237:72: + + 1237 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1241:72: + + 1241 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1241:72: + + 1241 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: + + 2234 | * bl(map_ij),bl(map_kl) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: + + 2234 | * bl(map_ij),bl(map_kl) ) + | 1 +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: + + 2234 | * bl(map_ij),bl(map_kl) ) + | 1 +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: + + 2234 | * bl(map_ij),bl(map_kl) ) + | 1 +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: + + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: + + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: + + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -60498,6 +60509,10 @@ 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 precalc2.F... +Compiling prepint.F... +Compiling lab_reorder.F... +Compiling rt123.F... precalc2.F:34:72: 34 | * nij_uniqe,bl(ij_uniqe_p) ) @@ -60578,11 +60593,10 @@ 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -Compiling lab_reorder.F... -Compiling rt123.F... Compiling shells.F... Compiling time.f... Compiling zeroint.F... +Compiling missing.f... zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) @@ -60683,7 +60697,6 @@ 269 | * bl(ibut2 ),lsss,lsss,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -Compiling missing.f... Compiling texas_stubs.F... texas_stubs.F:7:0: @@ -60715,6 +60728,7 @@ Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) Compiling transfor.F... Compiling gencon.f... +Compiling derivat.F... gencon.f:352:72: 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) @@ -60730,6 +60744,7 @@ 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +Compiling convert.f... precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) @@ -60770,50 +60785,8 @@ 1606 | factab=abs( est_is*est_js ) | ^ note: 'factab' was declared here -Compiling derivat.F... -Compiling convert.f... Compiling test_calc2.f... Compiling screened_op.F... -spec_destiny.F:341:72: - - 341 | icfx(integ_n0)=iix(1) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][0]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:259:19: - - 259 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][0]' was declared here -spec_destiny.F:342:72: - - 342 | jcfx(integ_n0)=iix(2) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][1]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:259:19: - - 259 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][1]' was declared here -spec_destiny.F:343:72: - - 343 | kcfx(integ_n0)=iix(3) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][2]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:259:19: - - 259 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][2]' was declared here -spec_destiny.F:344:72: - - 344 | lcfx(integ_n0)=iix(4) - | ^ -Warning: 'MEM[(integer(kind=8)[4] *)&iix][3]' may be used uninitialized [-Wmaybe-uninitialized] -spec_destiny.F:259:19: - - 259 | dimension iix(4) - | ^ -note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here Compiling trobsa.F... trobsa.F:292:72: @@ -60875,6 +60848,46 @@ 562 | factab=abs( est_is*est_js ) | ^ note: 'factab' was declared here +spec_destiny.F:341:72: + + 341 | icfx(integ_n0)=iix(1) + | ^ +Warning: 'MEM[(integer(kind=8)[4] *)&iix][0]' may be used uninitialized [-Wmaybe-uninitialized] +spec_destiny.F:259:19: + + 259 | dimension iix(4) + | ^ +note: 'MEM[(integer(kind=8)[4] *)&iix][0]' was declared here +spec_destiny.F:342:72: + + 342 | jcfx(integ_n0)=iix(2) + | ^ +Warning: 'MEM[(integer(kind=8)[4] *)&iix][1]' may be used uninitialized [-Wmaybe-uninitialized] +spec_destiny.F:259:19: + + 259 | dimension iix(4) + | ^ +note: 'MEM[(integer(kind=8)[4] *)&iix][1]' was declared here +spec_destiny.F:343:72: + + 343 | kcfx(integ_n0)=iix(3) + | ^ +Warning: 'MEM[(integer(kind=8)[4] *)&iix][2]' may be used uninitialized [-Wmaybe-uninitialized] +spec_destiny.F:259:19: + + 259 | dimension iix(4) + | ^ +note: 'MEM[(integer(kind=8)[4] *)&iix][2]' was declared here +spec_destiny.F:344:72: + + 344 | lcfx(integ_n0)=iix(4) + | ^ +Warning: 'MEM[(integer(kind=8)[4] *)&iix][3]' may be used uninitialized [-Wmaybe-uninitialized] +spec_destiny.F:259:19: + + 259 | dimension iix(4) + | ^ +note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here spec_destiny.F:1115:72: 1115 | icfx(integ_n0)=iix(1) @@ -61039,7 +61052,6 @@ Compiling ecp_c2srecur.f... Compiling ecp_cart_xpd.F... Compiling ecp_contract.f... -Compiling ecp_cstrans.F... ecp_cart_xpd.F:117:32: 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) @@ -61048,6 +61060,7 @@ 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling ecp_cstrans.F... ecp_c2snorm.F:42:72: 42 | wa = wa/sqrt(wb*wc) @@ -61095,8 +61108,6 @@ Compiling ecp_skipint.F... Compiling ecp_t1_Q3asy.F... Compiling ecp_t1_Q3int.F... -Compiling ecp_t1_Q3pow.F... -Compiling ecp_t1_Q4int.F... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) @@ -61107,6 +61118,8 @@ 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac | ^ note: 'prefac' was declared here +Compiling ecp_t1_Q3pow.F... +Compiling ecp_t1_Q4int.F... Compiling ecp_t2_init3.f... Compiling ecp_t2_init4.f... Compiling ecp_t2_p3pow.F... @@ -61338,17 +61351,18 @@ 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_SSLL.F... rel_onel.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_SSLL.F... Compiling rel_SSSS.F... Compiling rel_init_con.F... Compiling dmd_input.F... Compiling zora_input.F... Compiling x2c_input.F... Compiling rel_oneld.F... +Compiling rel_oneld_cosmo.F... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ @@ -61357,7 +61371,6 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_oneld_cosmo.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ @@ -61436,11 +61449,6 @@ Compiling teigd.F... Compiling atomd.F... Compiling denmad.F... -Compiling jacod.F... -Compiling pdfded.F... -Compiling tracd.F... -Compiling cmergd.F... -Compiling densid.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -61449,10 +61457,19 @@ 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling jacod.F... +Compiling pdfded.F... +Compiling tracd.F... +Compiling densid.F... +Compiling cmergd.F... Compiling densid_z.F... Compiling oeigd.F... Compiling shalfd.F... Compiling trafsd.F... +Compiling creded.F... +Compiling square.F... +Compiling tramad.F... +Compiling datoms.F... jacod.F:141:72: 141 | f(iebr) = tt*sx - f(iebr)*cx @@ -61463,10 +61480,6 @@ 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt | ^ note: 'tt' was declared here -Compiling creded.F... -Compiling square.F... -Compiling tramad.F... -Compiling datoms.F... Compiling guess_mem.F... Compiling starcd.F... Compiling writel.F... @@ -61492,10 +61505,36 @@ Compiling scf_lindep.F... Compiling ga_atom_blk.F... Compiling scf.F... +scf_lindep.F:69:51: + + 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 2 +...... + 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling 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... +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: + + 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) + | 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)). scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -61512,16 +61551,7 @@ 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling schwarz_pr.F... -Compiling ga_orth_mos.F... -scf_lindep.F:69:51: - - 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 2 -...... - 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling schwarz_tidy.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -61530,6 +61560,8 @@ 234 | if (.not. rtdb_put(rtdb, test, mt_int, 1, nfrag)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling int2e_balance.F... +Compiling vectors.F... vectors_inp.F:248:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -61538,35 +61570,38 @@ 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling schwarz_tidy.F... -scf.F:193:9: - - 191 | & cam_exch)) cam_exch=.false. - | 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 -...... - 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling int2e_balance.F... -Compiling vectors.F... Compiling scf_sym_scr.F... Compiling ga_cont_blk.F... Compiling mull_pop.F... Compiling matrix_exp.F... Compiling scf_pstat.F... +int_1e_ga.F:706:72: + + 706 | ocache=ocache_save + | ^ +Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] +int_1e_ga.F:625:25: + + 625 | logical ocache_save + | ^ +note: 'ocache_save' was declared here Compiling schwarz_max.F... +int_1e_ga.F:423:72: + + 423 | ocache=ocache_save + | ^ +Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] +int_1e_ga.F:208:25: + + 208 | logical ocache_save + | ^ +note: 'ocache_save' was declared here 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... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) @@ -61583,9 +61618,17 @@ 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling movecs_lock.F... -Compiling fock_2e.F... +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_et.F... +Compiling fock_2e_a.F... +Compiling print_aoints.F... movecs_proj.F:181:32: 172 | call int_init(rtdb,2,basis_handles) @@ -61594,15 +61637,6 @@ 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling fock_2e_a.F... -movecs_lock.F:77:26: - - 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) - | 2 -...... - 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -61651,29 +61685,8 @@ 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling print_aoints.F... -int_1e_ga.F:706:72: - - 706 | ocache=ocache_save - | ^ -Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] -int_1e_ga.F:625:25: - - 625 | logical ocache_save - | ^ -note: 'ocache_save' was declared here Compiling fock_2e_b.F... Compiling fock_upd_blk.F... -int_1e_ga.F:423:72: - - 423 | ocache=ocache_save - | ^ -Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] -int_1e_ga.F:208:25: - - 208 | logical ocache_save - | ^ -note: 'ocache_save' was declared here Compiling fock_2e_cdf.F... Compiling fock_get_blk.F... Compiling scf_vec_guess.F... @@ -61689,6 +61702,8 @@ 113 | if (.not. rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling rohf_k2cf.F... +Compiling rohf_precon.F... scf_vec_guess.F:134:25: 124 | & 32, 32, g_tmp)) call errquit('scf_v_g: tmp MOs', 0, @@ -61777,18 +61792,6 @@ 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_k2cf.F... -Compiling rohf_precon.F... -Compiling rohf_shift.F... -Compiling rohf_step.F... -rohf.F:135:14: - - 135 | $ int_mb(k_irs), nmo) - | 1 -...... - 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) @@ -61813,6 +61816,47 @@ 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.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_shift.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -61861,39 +61905,6 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:77:41: - - 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) - | 1 -...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -vectors.F:851:22: - - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 851 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:868:22: - - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 868 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:952:50: - - 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then - | 2 -...... - 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling rohf_rotate.F... rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -61902,6 +61913,8 @@ 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_step.F... +Compiling rohf_rotate.F... Compiling scf_get_info.F... Compiling rohf_hscale.F... Compiling fock_2e_file.F... @@ -61909,6 +61922,17 @@ Compiling rohf_fock.F... Compiling rohf_fock2g.F... Compiling scf_movecs.F... +Compiling rohf_h1e.F... +Compiling rohf_h2e.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 rohf_hessv2.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -61941,12 +61965,8 @@ 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_h1e.F... -Compiling rohf_h2e.F... -Compiling rohf_hessv2.F... Compiling rohf_dens.F... Compiling movecs_phase.F... -Compiling riscf_fock.F... scf_movecs.F:94:40: 16 | $ g_movecs)) @@ -61955,16 +61975,8 @@ 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -scf_get_info.F:363:58: - - 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) - | 1 -...... - 550 | $ MT_LOG, 1, okeep)) okeep = .false. - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling riscf_fock.F... Compiling riscf_init.F... -Compiling riscf_list.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -61973,6 +61985,7 @@ 293 | $ g_movec, 1, nbf, voff, nmo, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling riscf_list.F... rohf_hessv2.F:294:14: 290 | $ g_movec, 1, nclosed, 1, nbf, @@ -62082,7 +62095,6 @@ Compiling do_riscf.F... Compiling riscf_dovecs.F... Compiling rohf_scat.F... -Compiling uhf.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -62091,12 +62103,13 @@ 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling uhf_hessv.F... +Compiling uhf.F... riscf_list.F:101:40: 101 | logical function riscf_del_3c_ints (handle) | ^ Warning: '__result_riscf_del_3c_ints' may be used uninitialized [-Wmaybe-uninitialized] +Compiling uhf_hessv.F... Compiling fock_2e_rep.F... Compiling uhf_hessv2.F... Compiling print_integ_list.F... @@ -62141,9 +62154,20 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling print_1eints.F... +vectors.F:997:72: + + 997 | end + | ^ +Warning: '__result_movecs_converged' may be used uninitialized [-Wmaybe-uninitialized] +vectors.F:873:39: + + 873 | logical function movecs_converged(rtdb, basis, scftype, filename) + | ^ +note: '__result_movecs_converged' was declared here Compiling riscf_square.F... Compiling riscf_io.F... Compiling movecs_pr_anal.F... +Compiling rohf_lagr.F... riscf_square.F:75:57: 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) @@ -62152,32 +62176,8 @@ 75 | call ga_get (g_three, first, last, in, in, three, nint) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling rohf_lagr.F... Compiling rohf_diis.F... Compiling rhf_fock.F... -Compiling multipole.F... -vectors.F:997:72: - - 997 | end - | ^ -Warning: '__result_movecs_converged' may be used uninitialized [-Wmaybe-uninitialized] -vectors.F:873:39: - - 873 | logical function movecs_converged(rtdb, basis, scftype, filename) - | ^ -note: '__result_movecs_converged' was declared here -Compiling ga_mat_to_vec.F... -Compiling movecs_frag.F... -Compiling localize.F... -Compiling int_dip_ga.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) rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -62199,67 +62199,10 @@ 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, | 1 Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) -Compiling fock_xc.F... -Compiling fock_j_fit.F... -fock_xc.F:117:54: - - 103 | & calc_type)) then - | 2 -...... - 117 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -fock_xc.F:194:28: - - 194 | = dft_npatch(g_dens,i,nbf_ao,geom,ao_bas_han) - | 1 -Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) -fock_xc.F:205:44: - - 205 | int_mb(igxcd+i-1)=dft_npatch(g_dens,i+nfock_xc-1, - | 1 -Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) -fock_xc.F:359:33: - - 359 | call nga_copy_patch('N',g_xc,alo,ahi, - | 1 -...... - 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_xc.F:360:12: - - 360 | & g_xc,blo,bhi) - | 1 -...... - 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_xc.F:366:33: - - 366 | call nga_copy_patch('N',g_xc,alo,ahi, - | 1 -...... - 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_xc.F:367:12: - - 367 | & g_xc,blo,bhi) - | 1 -...... - 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_jkfac.F... -Compiling uhf_jkfac.F... -fock_j_fit.F:17:45: - - 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) - | 1 -Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) -Compiling rohf_hessv3.F... -Compiling fock_2e_cam.F... +Compiling multipole.F... +Compiling ga_mat_to_vec.F... +Compiling movecs_frag.F... +Compiling localize.F... uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -62348,6 +62291,76 @@ 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) +Compiling int_dip_ga.F... +movecs_frag.F:84:63: + + 56 | $ call errquit('movecs_fragment: no fragment info?',0, + | 2 +...... + 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling fock_xc.F... +Compiling fock_j_fit.F... +fock_xc.F:117:54: + + 103 | & calc_type)) then + | 2 +...... + 117 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling rohf_jkfac.F... +fock_xc.F:194:28: + + 194 | = dft_npatch(g_dens,i,nbf_ao,geom,ao_bas_han) + | 1 +Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) +fock_xc.F:205:44: + + 205 | int_mb(igxcd+i-1)=dft_npatch(g_dens,i+nfock_xc-1, + | 1 +Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) +fock_xc.F:359:33: + + 359 | call nga_copy_patch('N',g_xc,alo,ahi, + | 1 +...... + 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_xc.F:360:12: + + 360 | & g_xc,blo,bhi) + | 1 +...... + 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_xc.F:366:33: + + 366 | call nga_copy_patch('N',g_xc,alo,ahi, + | 1 +...... + 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_xc.F:367:12: + + 367 | & g_xc,blo,bhi) + | 1 +...... + 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_j_fit.F:17:45: + + 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) + | 1 +Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) +Compiling uhf_jkfac.F... +Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... Compiling ga_get2eri.F... Compiling scf_frozemb.F... Compiling print_integrals.F... @@ -62401,6 +62414,59 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rohf_hessv2_ext.F... Compiling rohf_hessv3_ext.F... +rohf_hessv3.F:862:54: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:863:54: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:882:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 882 | & g_tmp2,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:883:56: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:888:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 888 | & g_tmp3,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:890:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 890 | & g_dpv,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:69:17: + + 69 | $ pflg, g_movecs, oskel, noskew, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -62479,63 +62545,7 @@ 867 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:862:54: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:863:54: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:882:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 882 | & g_tmp2,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:883:56: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:888:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 888 | & g_tmp3,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:890:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 890 | & g_dpv,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:69:17: - - 69 | $ pflg, g_movecs, oskel, noskew, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) Compiling uhf_hessv2_ext.F... -Compiling uhf_precond_ext.F... -Compiling scf_dump_evp_input.F... -Compiling cosmo_fock.F... rohf_hessv2_ext.F:102:72: 102 | chunk(1) = dims(1) @@ -62546,29 +62556,32 @@ 53 | integer dims(3),chunk(3), | ^ note: 'dims' declared here +Compiling uhf_precond_ext.F... +Compiling scf_dump_evp_input.F... +Compiling cosmo_fock.F... +rohf_hessv3_ext.F:88:11: + + 88 | & g_movecs, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +rohf_hessv3_ext.F:429:11: + + 429 | & g_movecs, ! in : MO coefficients + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' +Making all in fast scf_dump_evp_input.F:74:72: 74 | & action="write",status="replace") | ^ Warning: 'funit' may be used uninitialized [-Wmaybe-uninitialized] +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' scf_dump_evp_input.F:18:22: 18 | integer :: funit | ^ note: 'funit' declared here -Making all in fast -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' -rohf_hessv3_ext.F:88:11: - - 88 | & g_movecs, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -rohf_hessv3_ext.F:429:11: - - 429 | & g_movecs, ! in : MO coefficients - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) uhf_hessv2_ext.F:4115:72: 4115 | & GA_ERR) @@ -62599,6 +62612,16 @@ 2418 | & dims(3),chunk(3) | ^ note: 'dims' declared here +uhf_hessv2_ext.F:343:72: + + 343 | chunk(1) = dims(1) + | ^ +Warning: 'dims' is used uninitialized [-Wuninitialized] +uhf_hessv2_ext.F:303:21: + + 303 | & dims(3),chunk(3) + | ^ +note: 'dims' declared here 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... @@ -62610,16 +62633,6 @@ Compiling schwarz_atom.F... Compiling comp4_ext.F... Compiling schwarz_sh.F... -uhf_hessv2_ext.F:343:72: - - 343 | chunk(1) = dims(1) - | ^ -Warning: 'dims' is used uninitialized [-Wuninitialized] -uhf_hessv2_ext.F:303:21: - - 303 | & dims(3),chunk(3) - | ^ -note: 'dims' declared here Compiling int2e_file.F... Compiling ao_replicated.F... fock_2e_lab.F:1609:46: @@ -62672,7 +62685,18 @@ Compiling vsint.F... Compiling pot_shell.F... Compiling fastj_direct.F... +vsint.F:999:72: + + 999 | n4=n5 + | ^ +Warning: 'n5' is used uninitialized [-Wuninitialized] +vsint.F:999:11: + + 999 | n4=n5 + | ^ +note: 'n5' was declared here Compiling fastj_range.f... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' solver.F:1030:15: 1029 | do j = 0,lmax @@ -62703,18 +62727,7 @@ 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -vsint.F:999:72: - - 999 | n4=n5 - | ^ -Warning: 'n5' is used uninitialized [-Wuninitialized] -vsint.F:999:11: - - 999 | n4=n5 - | ^ -note: 'n5' was declared here Compiling newfmm.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' Compiling potential.F... fastj.F:170:11: @@ -62732,17 +62745,17 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -anlfit.F:615:72: +Compiling sint.F... +sint.F:146:72: - 615 | D(1)=PTWO - | ^ -Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] -anlfit.F:598:42: + 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: - 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) - | ^ -note: 'ptwo' was declared here -Compiling sint.F... + 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -62759,16 +62772,16 @@ 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -sint.F:146:72: +anlfit.F:615:72: - 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) -sint.F:25:72: + 615 | D(1)=PTWO + | ^ +Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] +anlfit.F:598:42: - 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) + 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) + | ^ +note: 'ptwo' was declared here anlfit.F:615:72: 615 | D(1)=PTWO @@ -62963,9 +62976,24 @@ Compiling moints_mem.F... Compiling moints_mp2.F... Compiling moints_stats.F... +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)). Compiling moints_full.F... +mointdriver.F:96:28: + + 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) + | 2 +...... + 96 | $ 1, odisk)) odisk = .false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling sifs0.F... -Compiling sifs1.F... moints_mp2.F:167:54: 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) @@ -62974,6 +63002,7 @@ 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling sifs1.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/moints' moints_stats.F:54:39: @@ -63007,22 +63036,6 @@ 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) -mointdriver.F:96:28: - - 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) - | 2 -...... - 96 | $ 1, odisk)) odisk = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -direct_mp2.F:118:58: - - 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). sifs1.F:1371:13: 911 | & fcore, ibitv, ierr ) @@ -63248,8 +63261,8 @@ Compiling grid_inp.F... Compiling xc_inp.F... Compiling conv_inp.F... -Compiling cdft_inp.F... Compiling occup_input.F... +Compiling cdft_inp.F... tol_inp.F:70:57: 56 | if (.not. rtdb_put(rtdb, 'dft:ltight', mt_log, 1, ltight)) @@ -63258,22 +63271,14 @@ 70 | if (.not. rtdb_put(rtdb, 'dft:tol_rho', mt_dbl, 1, tol_rho)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -occup_input.F:196:52: - - 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) - | 2 - 195 | & call errquit(pname//'rtdb_put failed', 1201, RTDB_ERR) - 196 | if (.not. rtdb_put(rtdb,'focc:occup',mt_int,2,nfocc_in)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -occup_input.F:199:23: +grid_inp.F:144:60: - 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) - | 2 + 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) + | 2 ...... - 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cdft_inp.F:71:54: 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) @@ -63314,14 +63319,22 @@ 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: +occup_input.F:196:52: - 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) - | 2 + 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) + | 2 + 195 | & call errquit(pname//'rtdb_put failed', 1201, RTDB_ERR) + 196 | if (.not. rtdb_put(rtdb,'focc:occup',mt_int,2,nfocc_in)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +occup_input.F:199:23: + + 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) + | 2 ...... - 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)). + 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) @@ -63378,20 +63391,12 @@ 928 | if (.not.rtdb_put(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_inpana.F:1093:28: - - 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 2 -...... - 1093 | & mt_dbl, numfunc, cfac(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_inpana.F:1114:55: +xc_inp.F:4094:55: - 1072 | if(rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) then - | 2 + 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) + | 2 ...... - 1114 | if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) + 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_rdinput.F:99:52: @@ -63410,12 +63415,20 @@ 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: +dft_inpana.F:1093:28: - 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) - | 2 + 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) + | 2 ...... - 4094 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) + 1093 | & mt_dbl, numfunc, cfac(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_inpana.F:1114:55: + + 1072 | if(rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) then + | 2 +...... + 1114 | if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/input_dft' @@ -63438,8 +63451,8 @@ Compiling dft_pstat.F... Compiling fukui.F... Compiling dft_canorg.F... -Compiling dft_dump_info.F... Compiling dft_diagn.F... +Compiling dft_dump_info.F... Compiling dft_fant.F... dft_fockbld.F:125:42: @@ -63489,6 +63502,7 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling dft_printinfo.F... dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) @@ -63505,6 +63519,7 @@ 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_fock_efield.F... dft_fockbld.F:207:72: 207 | & time2_ke-time1_ke @@ -63558,7 +63573,6 @@ 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling dft_printinfo.F... dft_canorg.F:221:53: 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. @@ -63567,8 +63581,6 @@ 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling dft_fock_efield.F... -Compiling dft_frac_mo.F... dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -63673,20 +63685,14 @@ 2446 | if (.not. rtdb_get(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dft_nwmolden.F... dft_fock_efield.F:95:72: 95 | $ call errquit (pname//"invalid negative exp_cutoff") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -dft_frac_mo.F:59:9: - - 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) - | 2 -...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling dft_frac_mo.F... +Compiling dft_nwmolden.F... +Compiling dft_spinflip.F... dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -63695,7 +63701,7 @@ 98 | call ga_brdcst(1984, eval, ispin, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_spinflip.F... +Compiling dft_quickguess.F... dft_canorg.F:468:72: 468 | dft_nonzvecs=max(noc,dft_nonzvecs) @@ -63706,7 +63712,15 @@ 412 | integer function dft_nonzvecs(g_vecs,nbf,noc) | ^ note: '__result_dft_nonzvecs' was declared here -Compiling dft_quickguess.F... +dft_frac_mo.F:59:9: + + 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) + | 2 +...... + 59 | & dbl_mb(k_occ)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft' dft_diagn.F:172:72: 172 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 @@ -63717,7 +63731,6 @@ 53 | double precision time1,time2 | ^ note: 'time1' was declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft' dft_scf.F:1573:13: 1573 | if(lvan) then @@ -63806,6 +63819,7 @@ Compiling dft_roks_fock.F... Compiling dft_roks_hessv_2e.F... Compiling dft_roks_hessv.F... +Compiling dft_roks_hessv_xx.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -63814,16 +63828,7 @@ 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_xx.F... Compiling dft_roks_nr_solve.F... -dft_roks_hessv_2e.F:298:57: - - 282 | & calc_type)) then - | 2 -...... - 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -63834,14 +63839,38 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling dft_roks_search_precond.F... Compiling dft_roks_step_energy.F... -dft_cg_solve.F:120:11: +dft_cg_info.F:54:11: - 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. - | 2 + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 2 ...... - 120 | & ssmear))then + 54 | $ nr_gswitch)) then | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_cg_info.F:60:56: + + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 2 +...... + 60 | if (.not.rtdb_get(rtdb, 'dft:skeleton',MT_LOG, 1, oskel)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +dft_cg_info.F:72:55: + + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 2 +...... + 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_roks_hessv_2e.F: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) @@ -63882,37 +63911,51 @@ 450 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling dft_uks_energy.F... -Compiling dft_uks_hessv_2e.F... -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: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling dft_uks_energy.F... +Compiling dft_uks_hessv_2e.F... +Compiling dft_uks_hessv.F... +dft_roks_nr_solve.F:292:72: - 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: + 292 | & time2_rot-time1_rot + | ^ +Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_nr_solve.F:58:32: - 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) + 58 | double precision time1_rot, time2_rot + | ^ +note: 'time1_rot' was declared here +dft_roks_nr_solve.F:292:72: + + 292 | & time2_rot-time1_rot + | ^ +Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_nr_solve.F:58:43: + + 58 | double precision time1_rot, time2_rot + | ^ +note: 'time2_rot' was declared here dft_roks_fock.F:435:72: 435 | & time2_2e-time1_2e | ^ Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] +Compiling dft_uks_nr_solve.F... +dft_uks_energy.F:331:49: + + 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then + | 2 +...... + 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_roks_fock.F:110:31: 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc @@ -63948,8 +63991,6 @@ 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_xc' was declared here -Compiling dft_uks_nr_solve.F... -Compiling dft_uks_hessv.F... dft_roks_hessv_2e.F:265:72: 265 | & time2_2e-time1_2e @@ -63991,113 +64032,85 @@ | ^ note: 'time2_xc' was declared here Compiling dft_uks_search_precond.F... -dft_uks_energy.F:331:49: - - 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then - | 2 -...... - 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling dft_uks_step_energy.F... -dft_roks_nr_solve.F:292:72: - - 292 | & time2_rot-time1_rot - | ^ -Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_nr_solve.F:58:32: - - 58 | double precision time1_rot, time2_rot - | ^ -note: 'time1_rot' was declared here -dft_roks_nr_solve.F:292:72: - - 292 | & time2_rot-time1_rot - | ^ -Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_nr_solve.F:58:43: - - 58 | double precision time1_rot, time2_rot - | ^ -note: 'time2_rot' was declared here -dft_uks_hessv_2e.F:204:72: +dft_uks_energy.F:251:72: - 204 | & time2_2e-time1_2e + 251 | & time2_2e-time1_2e | ^ Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_hessv_2e.F:41:31: +Compiling dft_uks_step_energy.F... +dft_uks_energy.F:26:31: - 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time1_2e' was declared here -dft_uks_hessv_2e.F:204:72: +dft_uks_energy.F:251:72: - 204 | & time2_2e-time1_2e + 251 | & time2_2e-time1_2e | ^ Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_hessv_2e.F:41:41: +dft_uks_energy.F:26:41: - 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_2e' was declared here -dft_uks_hessv_2e.F:265:72: +dft_uks_energy.F:272:72: - 265 | & time2_xc-time1_xc + 272 | & time2_xc-time1_xc | ^ Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_hessv_2e.F:41:51: +dft_uks_energy.F:26:51: - 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time1_xc' was declared here -dft_uks_hessv_2e.F:265:72: +dft_uks_energy.F:272:72: - 265 | & time2_xc-time1_xc + 272 | & time2_xc-time1_xc | ^ Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_hessv_2e.F:41:61: +dft_uks_energy.F:26:61: - 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_xc' was declared here -dft_uks_energy.F:251:72: +dft_uks_hessv_2e.F:204:72: - 251 | & time2_2e-time1_2e + 204 | & time2_2e-time1_2e | ^ Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:31: +dft_uks_hessv_2e.F:41:31: - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time1_2e' was declared here -dft_uks_energy.F:251:72: +dft_uks_hessv_2e.F:204:72: - 251 | & time2_2e-time1_2e + 204 | & time2_2e-time1_2e | ^ Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:41: +dft_uks_hessv_2e.F:41:41: - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_2e' was declared here -dft_uks_energy.F:272:72: +dft_uks_hessv_2e.F:265:72: - 272 | & time2_xc-time1_xc + 265 | & time2_xc-time1_xc | ^ Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:51: +dft_uks_hessv_2e.F:41:51: - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time1_xc' was declared here -dft_uks_energy.F:272:72: +dft_uks_hessv_2e.F:265:72: - 272 | & time2_xc-time1_xc + 265 | & time2_xc-time1_xc | ^ Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:61: +dft_uks_hessv_2e.F:41:61: - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_xc' was declared here dft_uks_nr_solve.F:199:72: @@ -64158,6 +64171,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling diis_hamwgt_so.F... +Compiling diis_refvec_so.F... +Compiling movecs_anal_so.F... grad_force_so.F:269:63: 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -64166,8 +64181,6 @@ 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 diis_refvec_so.F... -Compiling movecs_anal_so.F... dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -64286,7 +64299,6 @@ Compiling getv_exchY.F... Compiling getv_exchZ.F... Compiling getv_dftxc.F... -Compiling sym_mo_adapt_so.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -64303,10 +64315,13 @@ 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling sym_mo_adapt_so.F... Compiling sym_char_tab_so.F... Compiling scf_sym_adap_so.F... Compiling sym_mo_ap_op_so.F... Compiling sym_op_clsfy_so.F... +Compiling ga_orth_mos_so.F... +Compiling ga_orthog_so.F... sym_mo_adapt_so.F:436:30: 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -64314,7 +64329,6 @@ 436 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ga_orth_mos_so.F... vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -64331,7 +64345,6 @@ 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... sym_mo_adapt_so.F:343:18: @@ -64353,7 +64366,6 @@ 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair | ^ note: 'i2' was declared here -Compiling grad_dens_so2.F... dft_scf_so.F:1759:72: 1759 | ihigh = nfilled + nmo_fon + nmo_fon2 @@ -64364,6 +64376,7 @@ 60 | integer nfilled, ilow, ihigh | ^ note: 'nfilled' was declared here +Compiling grad_dens_so2.F... Compiling dft_scf_utils_so.F... Compiling dft_frac_mo_so.F... Compiling xc_exso.F... @@ -64503,8 +64516,6 @@ Compiling xc_dirac_screened.F... Compiling xc_fitv.F... Compiling xc_hfexch.F... -Compiling xc_lebedev.F... -Compiling xc_lyp88.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -64513,6 +64524,8 @@ 2530 | call ycopy(nq,0d0,0,crad,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling xc_lebedev.F... +Compiling xc_lyp88.F... Compiling xc_perdew86.F... Compiling xc_perdew91.F... Compiling xc_pw91lda.F... @@ -64526,6 +64539,10 @@ 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... +Compiling xc_xpbe96.F... xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, @@ -64536,16 +64553,10 @@ 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -Compiling xc_fd.F... -Compiling xc_pbe96.F... -Compiling xc_hcth.F... -Compiling xc_xpbe96.F... Compiling xc_xpw91.F... Compiling xc_tarad.F... Compiling xc_murakn.F... Compiling xc_mitani.F... -Compiling xc_mitani_dmr.F... -Compiling xc_signf.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -64586,11 +64597,11 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here +Compiling xc_mitani_dmr.F... +Compiling xc_signf.F... Compiling xc_gill96.F... Compiling xc_xmpw91.F... Compiling xc_xpkzb99.F... -Compiling xc_cpkzb99.F... -Compiling xc_cMpbe96.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -64631,20 +64642,17 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here -Compiling xc_ctpss03.F... +Compiling xc_cpkzb99.F... +Compiling xc_cMpbe96.F... Compiling xc_xtpss03.F... +Compiling xc_ctpss03.F... Compiling xc_oep.F... Compiling xc_sic_pert.F... -Compiling localize_sic.F... 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... xc_pbe96.F:1420:72: 1420 | Ec = Ec+nepsc*qwght(n)*fac @@ -64730,13 +64738,17 @@ 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 | ^ note: 'd2fatnumdtda' was declared here +Compiling xc_replicated.F... +Compiling xc_ft97.F... +Compiling xc_lb94.F... +Compiling xc_cs00.F... +Compiling xc_op.F... Compiling xc_kop.F... Compiling xc_bc95.F... Compiling xc_xm05.F... Compiling xc_cm05.F... Compiling xc_xpw6.F... Compiling xc_xvs98.F... -Compiling xc_cvs98.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -64847,8 +64859,7 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here -Compiling xc_xm06.F... -Compiling xc_cm06.F... +Compiling xc_cvs98.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -64889,7 +64900,6 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss4' was declared here -Compiling xc_spbe96.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -64930,6 +64940,9 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp4' was declared here +Compiling xc_xm06.F... +Compiling xc_cm06.F... +Compiling xc_spbe96.F... Compiling xc_kt1.F... Compiling xc_ssbD_1.F... Compiling xc_s12x.F... @@ -64943,6 +64956,8 @@ Compiling xc_xsogga.F... Compiling xc_xmvs15.F... Compiling xc_xm11.F... +Compiling xc_xmn12.F... +Compiling xc_xmn15.F... xc_xsogga.F:278:72: 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 @@ -65028,10 +65043,10 @@ 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^ note: 'cxb5' was declared here -Compiling xc_xmn12.F... -Compiling xc_xmn15.F... Compiling xc_csogga.F... Compiling xc_cm11.F... +Compiling steric_energy.F... +Compiling xc_3rd_deriv.F... xc_csogga.F:65:31: 65 | double precision CcA(0:5),CcB(0:5) @@ -65050,27 +65065,16 @@ xc_csogga.F:65:40: Warning: 'ccb[3]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:40: Warning: 'ccb[4]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:40: Warning: 'ccb[5]' may be used uninitialized [-Wmaybe-uninitialized] -Compiling steric_energy.F... -Compiling xc_3rd_deriv.F... Compiling xc_xpw86.F... Compiling xc_xb86b.F... Compiling xc_xdm.F... Compiling ts_eval_fnl.F... Compiling ts_tf.F... -xc_xdm.F:29:56: - - 25 | & lxdm)) lxdm = 0 - | 2 -...... - 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling ts_vw.F... Compiling xc_xn12.F... Compiling xc_xscan.F... Compiling xc_cscan.F... Compiling xc_xscanl.F... -Compiling xc_cscanl.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -65186,6 +65190,15 @@ 211 | CC33 = -2.41834D+00 | ^ Warning: 'cc33' may be used uninitialized [-Wmaybe-uninitialized] +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_cscanl.F... Compiling ts_pc.F... xc_xscan.F:334:72: @@ -65580,47 +65593,6 @@ Compiling grid_invariant.F... Compiling grid_list.F... Compiling grid_setspac_params.F... -Compiling grid_acc_def.F... -grid_list.F:143:25: - - 143 | if (r.lt.r1) then - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -grid_list.F:32:28: - - 32 | double precision r, r1, r2, r3, - | ^ -note: 'r1' was declared here -grid_list.F:145:41: - - 145 | elseif (r.ge.r1.and.r.lt.r2) then - | ^ -Warning: 'r2' may be used uninitialized [-Wmaybe-uninitialized] -grid_list.F:32:32: - - 32 | double precision r, r1, r2, r3, - | ^ -note: 'r2' was declared here -grid_list.F:149:41: - - 149 | elseif (r.ge.r2.and.r.lt.r3) then - | ^ -Warning: 'r3' may be used uninitialized [-Wmaybe-uninitialized] -grid_list.F:32:36: - - 32 | double precision r, r1, r2, r3, - | ^ -note: 'r3' was declared here -grid_list.F:151:41: - - 151 | elseif (r.ge.r3.and.r.lt.r4) then - | ^ -Warning: 'r4' may be used uninitialized [-Wmaybe-uninitialized] -grid_list.F:33:25: - - 33 | & r4, RR, q1 - | ^ -note: 'r4' was declared here grid_setrad.F:121:58: 46 | & tol_reset)) tol_reset = .true. @@ -65629,6 +65601,7 @@ 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_acc_def.F... grid_invariant.F:235:19: 151 | call ycopy(9,0d0,0,qrot, 1) @@ -65647,24 +65620,22 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling grid_memory.F... Compiling grid_update_rtdb.F... -Compiling grid_tasks.F... -Compiling grid_gen_pts.F... -grid_acc_def.F:336:57: +grid_update_rtdb.F:33:66: - 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 ...... - 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_acc_def.F:598:56: + 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: - 420 | & job_grid_acc)) - | 2 + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 ...... - 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). + 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_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -65689,40 +65660,70 @@ 116 | call ga_dgop(msg_igop_tru6,minexp,ncenters,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grid_setspac.F... -grid_update_rtdb.F:33:66: +Compiling grid_tasks.F... +grid_acc_def.F:336:57: - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 + 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 ...... - 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_update_rtdb.F:36:66: + 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_acc_def.F:598:56: - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 + 420 | & job_grid_acc)) + | 2 ...... - 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +grid_list.F:143:25: + + 143 | if (r.lt.r1) then + | ^ +Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] +grid_list.F:32:28: + + 32 | double precision r, r1, r2, r3, + | ^ +note: 'r1' was declared here +grid_list.F:145:41: + + 145 | elseif (r.ge.r1.and.r.lt.r2) then + | ^ +Warning: 'r2' may be used uninitialized [-Wmaybe-uninitialized] +grid_list.F:32:32: + + 32 | double precision r, r1, r2, r3, + | ^ +note: 'r2' was declared here +grid_list.F:149:41: + + 149 | elseif (r.ge.r2.and.r.lt.r3) then + | ^ +Warning: 'r3' may be used uninitialized [-Wmaybe-uninitialized] +grid_list.F:32:36: + + 32 | double precision r, r1, r2, r3, + | ^ +note: 'r3' was declared here +grid_list.F:151:41: + + 151 | elseif (r.ge.r3.and.r.lt.r4) then + | ^ +Warning: 'r4' may be used uninitialized [-Wmaybe-uninitialized] +grid_list.F:33:25: + + 33 | & r4, RR, q1 + | ^ +note: 'r4' was declared here +Compiling grid_gen_pts.F... +Compiling grid_setspac.F... Compiling grid_neighb.F... Compiling grid_cleanup.F... Compiling grid_gaussq.F... Compiling grid_finpts.F... Compiling grid_init.F... -Compiling grid_loop.F... -Compiling grid_xcfit.F... -Compiling dftg_loop.F... -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)). -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/grid' grid_checks.F:66:72: 66 | iangquad=iag_old @@ -65733,6 +65734,18 @@ 31 | , k_iscr,l_iscr,k_rq,l_rq,iag_old | ^ note: 'iag_old' was declared here +Compiling grid_loop.F... +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_xcfit.F... +Compiling dftg_loop.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/grid' Compiling grid_pscreen.F... Compiling grid_sphere.F... Compiling grid_ssw.F... @@ -65758,6 +65771,7 @@ Compiling grid_quadv0b.F... Compiling grid_quadvc.F... Compiling grid_file.F... +Compiling grid_eaf.F... grid_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 @@ -65768,7 +65782,14 @@ 36 | double precision ass,distnc,distnn,wsum | ^ note: 'ass' was declared here -Compiling grid_eaf.F... +grid_quadv0a.F:237:34: + + 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes + | 1 +...... + 274 | call ga_dgop(2015, q_becke , ncenters, '+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0.F:463:72: 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) @@ -65862,14 +65883,6 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_quadv0a.F:237:34: - - 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes - | 1 -...... - 274 | call ga_dgop(2015, q_becke , ncenters, '+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0a.F:243:9: 243 | if(oprint_qbecke) then @@ -66010,35 +66023,6 @@ 33 | . iga_dens, force, 0d0, 0, 1, natoms, | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) -dftg_gridv0a.F:147:56: - - 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) - | 2 -...... - 147 | if (.not. rtdb_get(rtdb, 'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dftg_gridv0a.F:162:72: - - 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -dftg_gridv0b.F:332:22: - - 294 | & natoms, 1,1,1, - | 2 -...... - 332 | N natoms, curatoms, ncuratoms, 1, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dftg_gridv0b.F:574:14: - - 549 | & 0d0,0,3*ncuratoms, - | 2 -...... - 574 | & curatoms, ncuratoms, 1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_gradients.F:544:52: 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) @@ -66055,6 +66039,14 @@ 571 | $ lforce, dbl_mb(k_force))) call errquit | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +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) dft_gradients.F:616:34: 614 | call intdd_init(rtdb,2,nmo) @@ -66071,6 +66063,27 @@ 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_gridv0b.F:574:14: + + 549 | & 0d0,0,3*ncuratoms, + | 2 +...... + 574 | & curatoms, ncuratoms, 1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +dftg_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) Compiling dftg_cdfit.F... Compiling dftg_quadv0b.F... Compiling dftg_grad2.F... @@ -66092,16 +66105,6 @@ 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, | 1 Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) -j_nucder_gen.F:21:55: - - 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) - | 1 -Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) -j_nucder_gen.F:38:49: - - 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) dftg_cdfit.F:31:43: 31 | & iga_dens, force, 0d0, 0, 0d0, @@ -66117,6 +66120,16 @@ 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) +j_nucder_gen.F:21:55: + + 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) + | 1 +Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) +j_nucder_gen.F:38:49: + + 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) + | 1 +Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/dftgrad' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/dftgrad' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock @@ -66155,6 +66168,30 @@ 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_iguess.F:172:64: + + 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) + | 2 +...... + 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +tddft_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)) @@ -66235,37 +66272,16 @@ 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)). Compiling tddft_residual.F... -tddft_iguess.F:172:64: - - 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) - | 2 -...... - 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling tddft_analysis.F... Compiling tddft_dftinit.F... Compiling tddft_finalize.F... Compiling tddft_schmidt.F... Compiling tddft_fold.F... Compiling tddft_bdtensor.F... +Compiling tddft_patch.F... +Compiling tddft_civecs_phase.F... +Compiling tddft_oscstr.F... tddft_analysis.F:241:46: 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -66298,14 +66314,8 @@ 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_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... tddft_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -66314,10 +66324,11 @@ 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_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_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -66334,16 +66345,8 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_analysis.F:1119:20: - - 1119 | if (lvelok) then - | ^ -Warning: 'lvelok' may be used uninitialized [-Wmaybe-uninitialized] -tddft_analysis.F:149:20: - - 149 | logical lvelok ! check for division by zero in vel. gauge - | ^ -note: 'lvelok' was declared here +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_lanczos_tda.F:144:10: @@ -66361,6 +66364,16 @@ 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:1119:20: + + 1119 | if (lvelok) then + | ^ +Warning: 'lvelok' may be used uninitialized [-Wmaybe-uninitialized] +tddft_analysis.F:149:20: + + 149 | logical lvelok ! check for division by zero in vel. gauge + | ^ +note: 'lvelok' was declared here tddft_basis.F:105:29: 61 | call int_init(rtdb, 1, cd_bas_han) @@ -66408,6 +66421,14 @@ 154 | if (rtdb_get(rtdb,'tddft_grad:debug', mt_log, 1, odebug)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +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_gradient.F:475:61: 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -66424,14 +66445,6 @@ 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_grad_input.F:45:19: - - 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) - | 2 -...... - 45 | & 1,solve_thresh)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -66440,7 +66453,6 @@ 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_load_xy.F... tddft_grad_init.F:201:53: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -66457,6 +66469,7 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_grad_load_xy.F... Compiling tddft_grad_tp.F... Compiling tddft_grad_compute_t.F... Compiling tddft_grad_r.F... @@ -66474,7 +66487,6 @@ 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_solve_product.F... tddft_grad_trans_mo2ao.F:196:72: 196 | ahi(1) = ir @@ -66485,14 +66497,7 @@ 98 | integer iroot ! the first root to be transformed | ^ note: 'iroot' was declared here -tddft_grad_solve_product.F:125:19: - - 91 | call ga_zero(g_x_3d_ao) - | 2 -...... - 125 | call ga_zero(g_Ax_3d_mo) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_grad_solve_product.F... Compiling tddft_grad_solve_precond.F... tddft_grad_trans_ao2mo.F:199:72: @@ -66504,6 +66509,14 @@ 98 | integer iroot ! the first root to be transformed | ^ note: 'iroot' was declared here +tddft_grad_solve_product.F:125:19: + + 91 | call ga_zero(g_x_3d_ao) + | 2 +...... + 125 | call ga_zero(g_Ax_3d_mo) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_grad_compute_p.F... Compiling tddft_grad_compute_w.F... Compiling tddft_grad_g.F... @@ -66514,6 +66527,7 @@ Compiling tddft_grad_grad_2e.F... Compiling tddft_grad_make_2pdm.F... Compiling tddft_grad_print_result.F... +Compiling tddft_grad_print_array.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -66522,9 +66536,9 @@ 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_print_array.F... Compiling tddft_grad_compute_energy.F... Compiling tddft_grad_anti_symmetrize.F... +Compiling tddft_grad_gxc.F... tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -66549,9 +66563,9 @@ 932 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_gxc.F... Compiling tddft_grad_irreg_acc.F... Compiling tddft_grad_fxc_l.F... +Compiling tddft_grad_fix_exc.F... tddft_grad_irreg_acc.F:149:72: 149 | ld(2) = lenk @@ -66562,13 +66576,13 @@ 63 | integer lenk ! the number of consequetive functions in the | ^ note: 'lenk' was declared here -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... tddft_grad_solve_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) @@ -66577,7 +66591,6 @@ 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_quadv0b.F... Compiling tddft_grad_dvxc.F... Compiling tddft_grad_mpole.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft_grad' @@ -66603,23 +66616,7 @@ Compiling zora_getv_EFGZ4_SO.F... Compiling calc_zora_EFGZ4_SO.F... Compiling dft_zora_NMR.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_NMRCS_SR.F... -Compiling calc_zora_NMRCS_SR.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_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -66636,6 +66633,25 @@ 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling calc_zora_NMRCS_SR.F... +Compiling dft_zora_EPR.F... +dft_zora_utils_so.F:284:29: + + 283 | call ga_dgop(20166102, evals, noc, '+') + | 2 + 284 | call ga_dgop(20166103, ener_scal, 1, '+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_zora_utils.F:281:32: + + 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis + | 2 +...... + 281 | & mt_log,1,skip_csAOev)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_zora_EPR-NMR_tools.F... +Compiling zora_getv_EPR.F... dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -66646,9 +66662,15 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^ note: 'scf_dbl' was declared here -Compiling dft_zora_EPR.F... -Compiling dft_zora_EPR-NMR_tools.F... -Compiling zora_getv_EPR.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_EPR.F... dft_zora_NMR.F:1086:37: 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis @@ -66665,9 +66687,6 @@ 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling calc_zora_EPR.F... -Compiling dft_zora_Hyperfine.F... -Compiling zora_getv_HFine.F... dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -66700,6 +66719,7 @@ 492 | call ga_zero(g_densZ4(ispin)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). +Compiling dft_zora_Hyperfine.F... dft_zora_rhos.F:369:18: 369 | call ga_put(g_orbi,1,nbf,iorb,iorb, @@ -66724,17 +66744,19 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). -Compiling calc_zora_HFine.F... -dft_zora_EPR.F:47:32: +Compiling zora_getv_HFine.F... +dft_zora_EPR.F:376:72: - 47 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). + 376 | factor=(-0.25d0)*coeffpol*ppt + | ^ +Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_EPR.F:339:39: + + 339 | double precision toac(2),coeffpol,toscale + | ^ +note: 'coeffpol' was declared here +Compiling calc_zora_HFine.F... Compiling zora_getv_sf.F... -Compiling zora_getv_so.F... dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) @@ -66755,89 +66777,85 @@ 458 | integer noc1 ! Total # of occupied MOs | ^ note: 'noc1' declared here -dft_zora_EPR.F:376:72: - - 376 | factor=(-0.25d0)*coeffpol*ppt - | ^ -Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_EPR.F:339:39: - - 339 | double precision toac(2),coeffpol,toscale - | ^ -note: 'coeffpol' was declared here -Compiling calc_EFG.F... -dft_zora_Hyperfine.F:1515:38: +Compiling zora_getv_so.F... +dft_zora_EPR-NMR_tools.F:1572:37: - 1504 | $ 1,hfineatoms)) - | 2 + 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) + | 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: + 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: - 48 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 + 530 | call ga_put(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) + | 2 ...... - 1504 | $ 1,hfineatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -zora_getv_sf.F:293:72: + 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +zora_getv_so.F:282:72: - 293 | g_dens(1)=g_dens0(1) + 282 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: +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_sf.F:294:72: +zora_getv_so.F:283:72: - 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) | ^ Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: +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_so.F:282:72: +zora_getv_sf.F:293:72: - 282 | g_dens(1)=g_dens0(1) + 293 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: +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_so.F:283:72: +zora_getv_sf.F:294:72: - 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) | ^ Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: +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-NMR_tools.F:1572:37: +dft_zora_Hyperfine.F:1515:38: - 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) - | 2 + 1504 | $ 1,hfineatoms)) + | 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: + 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: - 530 | call ga_put(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) - | 2 + 48 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 ...... - 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)). + 1504 | $ 1,hfineatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +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_Hyperfine.F:814:72: 814 | & nexc) @@ -66848,11 +66866,6 @@ 782 | integer l_zetanuc,k_zetanuc | ^ note: 'k_zetanuc' declared here -Compiling calc_zora_sf.F... -Compiling calc_zora_so.F... -Compiling calc_zora_facs.F... -Compiling get_ints_zora.F... -Compiling zora_recalc.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/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 @@ -66906,38 +66919,28 @@ Compiling zmat_diag.F... Compiling zmat_inv.F... Compiling zmat_checksum.F... -Compiling zmat_max_abs_elem.F... Compiling zmat_spectral_range.F... +Compiling zmat_max_abs_elem.F... Compiling zmat_compare.F... -zmat_max_abs_elem.F:47:72: - - 47 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -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) -pack_buffer2ga.F:138:39: +pack_ga2buffer.F:133:39: - 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) + 57 | call ga_get (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) + 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)). -pack_ga2buffer.F:133:39: +pack_buffer2ga.F:138:39: - 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) + 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) | 2 ...... - 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) + 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: @@ -66951,6 +66954,16 @@ | 1 Warning: Missing actual argument for argument '_formal_7' at (1) Compiling elem_compare.F... +zmat_max_abs_elem.F:47:72: + + 47 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_spectral_range.F:55:72: + + 55 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) Compiling calc_array_partitioning.F... zmat_inv.F:240:72: @@ -67105,8 +67118,6 @@ Compiling rt_tddft_checkpoint.F... Compiling rt_tddft_zora_scale.F... Compiling rt_tddft_project.F... -Compiling rt_tddft_zdens_tot_movecs.F... -Compiling rt_tddft_restart.F... rt_tddft_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -67137,44 +67148,8 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -Compiling rt_tddft_mocap.F... -Compiling rt_tddft_calc_dip_contribs.F... -rt_tddft_calc.F:363:31: - - 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) - | 2 -...... - 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). -rt_tddft_excite.F:376:47: - - 376 | val = val * rt_tddft_hann_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:378:51: - - 378 | val = val * rt_tddft_gaussian_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:380:51: - - 380 | val = val * rt_tddft_sin2ramp_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:80:72: - - 80 | call rt_tddft_update_fields (params, tt) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_excite.F:94:33: - - 94 | call rt_tddft_vec_zero (params%geom(igeom)%vec(1)) !alpha - | 1 -...... - 412 | call rt_tddft_vec_zero (fvec) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). +Compiling rt_tddft_zdens_tot_movecs.F... +Compiling rt_tddft_restart.F... rt_tddft_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -67205,33 +67180,18 @@ 661 | $ dbl_mb(iocc), dbl_mb(ievals)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -Compiling rt_tddft_spatialcap.F... -rt_tddft_restart.F:240:29: - - 237 | call ga_brdcst(100001, it_in, msglen, 0) - | 2 -...... - 240 | call ga_brdcst(100002, tt_in, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -rt_tddft_restart.F:284:31: +Compiling rt_tddft_mocap.F... +rt_tddft_calc.F:363:31: - 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") + 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) | 2 ...... - 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") + 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +Compiling rt_tddft_calc_dip_contribs.F... +Compiling rt_tddft_spatialcap.F... Compiling rt_tddft_spatial_potential.F... -rt_tddft_calc_dip_contribs.F:207:25: - - 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) - | 2 -...... - 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling rt_tddft_complex_evals.F... rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -67297,6 +67257,31 @@ 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_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) + | 2 +...... + 240 | call ga_brdcst(100002, tt_in, msglen, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +rt_tddft_restart.F:284:31: + + 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") + | 2 +...... + 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +Compiling rt_tddft_complex_evals.F... rt_tddft_project.F:221:72: 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) @@ -67317,6 +67302,34 @@ 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_excite.F:376:47: + + 376 | val = val * rt_tddft_hann_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:378:51: + + 378 | val = val * rt_tddft_gaussian_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:380:51: + + 380 | val = val * rt_tddft_sin2ramp_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:80:72: + + 80 | call rt_tddft_update_fields (params, tt) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_excite.F:94:33: + + 94 | call rt_tddft_vec_zero (params%geom(igeom)%vec(1)) !alpha + | 1 +...... + 412 | call rt_tddft_vec_zero (fvec) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). rt_tddft_complex_evals.F:246:29: 242 | call ga_brdcst(100001, diff, msglen, 0) @@ -67375,14 +67388,6 @@ 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: - - 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) - | 2 -...... - 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_mocap.F:120:61: 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) @@ -67415,6 +67420,14 @@ 239 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmax',mt_dbl,3,qmax)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rt_tddft_input_visualization.F:131:59: + + 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) + | 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.F:136:22: 65 | $ mt_int,1,nfields)) @@ -67506,6 +67519,14 @@ 218 | params%n_semi_bufs = n_semi_bufs | ^ Warning: 'n_semi_bufs' is used uninitialized [-Wuninitialized] +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:38:43: 38 | integer n3c_int, n3c_dbl, n_semi_bufs @@ -67521,14 +67542,6 @@ 44 | integer fd | ^ note: 'fd' was declared here -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_check_params.F:41:72: 41 | call rt_tddft_init_check_fields (params) @@ -67646,9 +67659,9 @@ Compiling zfock_os_build.F... Compiling zfock_os_core.F... Compiling zfock_os_core_scalarzora.F... -Compiling zfock_os_coul.F... Compiling zfock_os_coulcdfit.F... Compiling zfock_os_exch.F... +Compiling zfock_os_coul.F... Compiling zfock_os_dftxc.F... Compiling rt_tddft_os_init.F... Compiling rt_tddft_os_confirm.F... @@ -67811,7 +67824,6 @@ Compiling open_3ci.F... Compiling put_3cints.F... Compiling get_3cints.F... -Compiling rimp2.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -67820,10 +67832,20 @@ 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling rimp2.F... Compiling dgecop.F... Compiling lnblnk.f... Compiling max_v_diag.F... Compiling rimp2_parm.F... +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_timers.F... rimp2.F:130:54: 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -67832,16 +67854,7 @@ 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling rimp2_timers.F... Compiling pr_corr_map.F... -rimp2_parm.F:31:20: - - 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) - | 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 prog_report.F... Compiling xf3ci_mem12.F... Compiling iamax.f... @@ -67857,8 +67870,8 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling rimp2_denom.F... Compiling sum_pairs.F... -Compiling xf3ci_s12b.F... Compiling xf3ci_s12a.F... +Compiling xf3ci_s12b.F... Compiling eval_3ci.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rimp2' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rimp2' @@ -67900,14 +67913,6 @@ Compiling stpr_mkstep.F... Compiling stpr_mktri.f... Compiling stpr_output.F... -Compiling stpr_place.F... -Compiling stpr_pmat.f... -Compiling stpr_prntpd.f... -Compiling stpr_projec.f... -Compiling stpr_putbck.f... -Compiling stpr_readsq.F... -Compiling stpr_save.F... -Compiling stpr_setmass.f... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -67924,15 +67929,23 @@ 454 | if (.not.rtdb_put(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling stpr_place.F... +Compiling stpr_pmat.f... +Compiling stpr_prntpd.f... +Compiling stpr_projec.f... +Compiling stpr_putbck.f... +Compiling stpr_readsq.F... +Compiling stpr_save.F... +Compiling stpr_setmass.f... Compiling stpr_stepcor.F... Compiling stpr_stepper.f... -Compiling stpr_tprntd.f... Compiling stpr_sumstc.F... +Compiling stpr_tprntd.f... Compiling stpr_uprcase.f... Compiling stpr_wlkchk.F... Compiling stpr_wrtsq.F... -Compiling stpr_datestp.f... Compiling stpr_walk.F... +Compiling stpr_datestp.f... Compiling distang.F... Compiling stpr_gh_at.F... Compiling stpr_gen_aux.F... @@ -68021,6 +68034,19 @@ Compiling lbfgs_utils.F... Compiling socket_driver.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/driver' +lbfgs-b_driver.F:126:58: + + 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) + | 2 +...... + 126 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +lbfgs-b_driver.F:578:72: + + 578 | + call errquit( pname//'Failed to deallocate memory') + | 1 +Warning: Missing actual argument for argument '_formal_12' at (1) lbfgs_driver.F:86:57: 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) @@ -68045,19 +68071,6 @@ 190 | call util_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -lbfgs-b_driver.F:126:58: - - 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) - | 2 -...... - 126 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -lbfgs-b_driver.F:578:72: - - 578 | + call errquit( pname//'Failed to deallocate memory') - | 1 -Warning: Missing actual argument for argument '_formal_12' at (1) lbfgs-b.F:4127:50: 4125 | do 30 j = 2, n @@ -68358,21 +68371,12 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). mepgs_drv.F:3287:58: - 3219 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 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 + 3219 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) + 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) (INTEGER(8)/REAL(8)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mepgs_drv.F:2299:72: 2299 | work(i3+1,k) = mass*xx @@ -68403,6 +68407,7 @@ 2237 | double precision centroid(3), x, y, z, xx, yy, zz, fx | ^ note: 'zz' was declared here +Compiling mepgs_input.F... mepgs_drv.F:3106:72: 3106 | itlamb = lower + 1.0d-5 @@ -68413,6 +68418,14 @@ 3087 | double precision check,dfn,dx,fn,itlamb,lambda,lower,upper | ^ note: 'lower' was declared here +mepgs_input.F:57:58: + + 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) + | 2 +...... + 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mepgs_drv.F:2916:10: 2916 | if (abs(gc(lowest)).lt.1.d-10) then @@ -68674,22 +68687,6 @@ Compiling cphf_solve2.F... Compiling cphf_solve3.F... Compiling cphf_solve4.F... -cphf_solve.F:156:11: - - 152 | $ lshift)) lshift=0.0d0 - | 2 -...... - 156 | $ max_precond_iter)) max_precond_iter = 100 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve.F:198:61: - - 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_poliz.F:133:52: 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) @@ -68698,20 +68695,20 @@ 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cphf_solve2.F:166:11: +cphf_solve.F:156:11: - 159 | $ lshift)) lshift=0.0 + 152 | $ lshift)) lshift=0.0d0 | 2 ...... - 166 | $ maxiter)) maxiter = 50 + 156 | $ max_precond_iter)) max_precond_iter = 100 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve2.F:238:61: +cphf_solve.F:198:61: - 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve4.F:153:11: @@ -68730,6 +68727,22 @@ 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +cphf_solve2.F:166:11: + + 159 | $ lshift)) lshift=0.0 + | 2 +...... + 166 | $ maxiter)) maxiter = 50 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +cphf_solve2.F:238:61: + + 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve3.F:227:11: 129 | if (.not. rtdb_get(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call @@ -68770,8 +68783,6 @@ Compiling aoccsd2.F... Compiling ccsd_itm.F... Compiling ccsd_itm_omp.F... -Compiling ccsd_t2pm.F... -Compiling ccsd_pampt2.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -68788,8 +68799,9 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_t2pm.F... +Compiling ccsd_pampt2.F... Compiling ccsd_pampt3.F... -Compiling ccsd_idx1.F... aoccsd2.F:319:11: 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -68798,6 +68810,7 @@ 319 | A ccsd_omp_threads)) ccsd_omp_threads=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_idx1.F... Compiling ccsd_idx2.F... Compiling ccsd_idx34.F... ccsd_t2pm.F:436:38: @@ -69000,7 +69013,6 @@ Compiling ccsd_rdtrpo.F... Compiling qstat.F... Compiling cputime.F... -Compiling rddcom.F... qstat.F:182:34: 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') @@ -69009,7 +69021,9 @@ 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling 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)) @@ -69058,7 +69072,6 @@ 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) -Compiling ccsd_graddrv.F... ccsd_input.F:146:9: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -69098,8 +69111,8 @@ Making libraries in vib make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vib' Compiling vib_bcalc.F... -Compiling vib_bstr.F... Compiling vib_bend.F... +Compiling vib_bstr.F... Compiling vib_cebdab.F... Compiling vib_chkhess.F... Compiling vib_clean.F... @@ -69107,8 +69120,8 @@ Compiling vib_dsquar.F... Compiling vib_dtrngl.F... Compiling vib_eckart.F... -Compiling vib_hmass.F... Compiling vib_gtors.F... +Compiling vib_hmass.F... Compiling vib_libe.F... Compiling vib_nmass.F... Compiling vib_prdata.F... @@ -69118,6 +69131,7 @@ Compiling vib_tors.F... Compiling vib_transp.F... Compiling vib_vib.F... +Compiling vib_wmatrix.F... vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then @@ -69126,24 +69140,11 @@ 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling vib_wmatrix.F... Compiling vib_wrtfreq.F... Compiling vib_zmatin.F... Compiling vib_intense.F... Compiling vib_istep.F... Compiling vib_thermo.F... -Compiling vib_phonon.F... -vib_istep.F:252:33: - - 248 | & mt_dbl,1,step_size)) then - | 2 -...... - 252 | & mt_log,1,overwrite_files)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling vib_zone_input.F... -Compiling vib_input.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vib' vib_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) @@ -69152,6 +69153,10 @@ 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling vib_phonon.F... +Compiling vib_zone_input.F... +Compiling vib_input.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vib' vib_input.F:70:51: 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) @@ -69160,6 +69165,14 @@ 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +vib_istep.F:252:33: + + 248 | & mt_dbl,1,step_size)) then + | 2 +...... + 252 | & mt_log,1,overwrite_files)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). vib_zone_input.F:138:26: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -69240,14 +69253,24 @@ Compiling mcscf_b.F... Compiling mcscf_aux.F... Compiling mcscf_ci.F... -Compiling mcscf_etr.F... Compiling mcscf_fcore.F... +Compiling mcscf_etr.F... Compiling mcscf_fock.F... Compiling mcscf_hdiag.F... Compiling mcscf_ohv.F... Compiling mcscf_ohv1e.F... Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.F... +mcscf_ci.F:158:59: + + 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) + | 2 +...... + 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling mcscf_ohvmo.F... +Compiling mcscf_orb.F... mcscf_b.F:222:52: 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) @@ -69264,16 +69287,6 @@ 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) -Compiling mcscf_ohvmo.F... -Compiling mcscf_orb.F... mcscf.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) @@ -69293,16 +69306,7 @@ Compiling mcscf_prcnd.F... Compiling mcscf_debug.F... Compiling mcscf_input.F... -mcscf_fock.F:576:40: - - 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) - | 2 - 575 | do p = 1, nclosed - 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Making all in detci -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/mcscf/detci' mcscf_input.F:75:59: 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) @@ -69311,6 +69315,15 @@ 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/mcscf/detci' +mcscf_fock.F:576:40: + + 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) + | 2 + 575 | do p = 1, nclosed + 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then @@ -69437,11 +69450,11 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/prepar' Compiling prepar.F... Compiling pre_admin.F... -Compiling pre_align.F... Compiling pre_ang.F... +Compiling pre_align.F... Compiling pre_atmscn.F... -Compiling pre_atnum.F... Compiling pre_atnam.F... +Compiling pre_atnum.F... Compiling pre_atom_index.F... Compiling pre_atrad.F... Compiling pre_atype.F... @@ -69451,7 +69464,6 @@ Compiling pre_boxsiz.F... Compiling pre_center.F... Compiling pre_charge.F... -Compiling pre_check.F... pre_admin.F:178:72: 178 | return @@ -69462,6 +69474,7 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here +Compiling pre_check.F... Compiling pre_collaps.F... Compiling pre_crop.F... pre_charge.F:190:51: @@ -69481,6 +69494,8 @@ Compiling pre_equiv.F... Compiling pre_excl.F... Compiling pre_ffield.F... +Compiling pre_fix.F... +Compiling pre_frgsiz.F... pre_collaps.F:278:72: 278 | xs(k,i)=xs(k,i)+root*tran(k) @@ -69511,8 +69526,6 @@ 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) | ^ note: 'tran[2]' was declared here -Compiling pre_fix.F... -Compiling pre_frgsiz.F... Compiling pre_frgrd.F... Compiling pre_gensgm.F... Compiling pre_his.F... @@ -69521,8 +69534,16 @@ 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) Compiling pre_master.F... Compiling pre_merge.F... +Compiling pre_misfit.F... +Compiling pre_mkfrg.F... +Compiling pre_mklist.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -69573,13 +69594,7 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -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_mknoe.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -69600,11 +69615,8 @@ 14 | character*1 altloc,chain | ^ note: 'chain[1]{lb: 1 sz: 1}' was declared here -Compiling pre_mklist.F... -Compiling pre_mknoe.F... Compiling pre_mkrst.F... Compiling pre_mkseq.F... -Compiling pre_mksgm.F... pre_ffield.F:264:9: 264 | if(icomb.ne.jcomb) then @@ -69615,6 +69627,7 @@ 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb | ^ note: 'jcomb' was declared here +Compiling pre_mksgm.F... Compiling pre_mktop.F... Compiling pre_modify.F... Compiling pre_multip.F... @@ -69643,7 +69656,6 @@ Compiling pre_rotate.F... Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... -Compiling pre_rtdbsq.F... pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -69684,13 +69696,14 @@ 108 | if(.not.rtdb_get(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling pre_rtdbsq.F... Compiling pre_select.F... +Compiling pre_seqsiz.F... pre_select.F:45:40: 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) | 1 Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) -Compiling pre_seqsiz.F... Compiling pre_sgmfil.F... Compiling pre_sgmndx.F... Compiling pre_sgmnum.F... @@ -69743,7 +69756,6 @@ Compiling esp_grdcnt.F... Compiling esp_grid.F... Compiling esp_input.F... -Compiling esp_malloc.F... esp_grid.F:70:31: 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -69753,9 +69765,9 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling esp_matinv.F... +Compiling esp_malloc.F... Compiling esp_out.F... Compiling esp_plt.F... -Compiling esp_rms.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -69780,8 +69792,10 @@ 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling esp_rms.F... Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... +Compiling esp_jacobi.F... esp_rtdbin.F:67:53: 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 @@ -69806,7 +69820,6 @@ 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling esp_jacobi.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/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 @@ -69850,8 +69863,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' Compiling xc_d2expl.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' Compiling hess_anal.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' Compiling hess_init.F... Compiling hess_energyinit.F... Compiling hess_check.F... @@ -69885,14 +69898,6 @@ 118 | & itol2e))call errquit('hessint:rtdbput failed',1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -hess_check.F:53:57: - - 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) - | 2 -...... - 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -69909,6 +69914,14 @@ 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hess_check.F:53:57: + + 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) + | 2 +...... + 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling hess_dipder.F... Compiling twodd_cont.F... Compiling twodd_coul_ex.F... @@ -69956,8 +69969,6 @@ Compiling hess_print.F... Compiling hess_tidy.F... Compiling uhf_fock_setup.F... -Compiling uhf_fock_finish.F... -Compiling print_dens_bit.F... hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) @@ -69966,13 +69977,15 @@ 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling uhf_fock_finish.F... +Compiling print_dens_bit.F... Compiling shell_fock_build_ext.F... Compiling hess_utils.F... Compiling xc_cpks_coeff.F... Compiling xc_exit_index.F... Compiling xc_init_index.F... -Compiling dft_3dacc.F... Compiling xc_nucder_gen.F... +Compiling dft_3dacc.F... xc_nucder_gen.F:26:43: 26 | , g_dens, nactive, oactive, hess, 0, 2) @@ -70020,8 +70033,8 @@ Compiling rdhint.F... Compiling rdhcon.f... Compiling rdhwmt.f... -Compiling rdconf.f... Compiling upkcon.F... +Compiling rdconf.f... Compiling prtcon.f... Compiling wrtcon.f... Compiling iodiff.F... @@ -70029,6 +70042,8 @@ Compiling readh.F... Compiling selci_renorm.f... Compiling selci_sread.f... +Compiling selci_swrite.f... +Compiling pkcon.F... tqlrat.f:145:72: 145 | h = g * p / r @@ -70049,15 +70064,12 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'c' was declared here -Compiling selci_swrite.f... -Compiling pkcon.F... Compiling wthcon.f... Compiling wtconf.f... Compiling vadd.f... Compiling idmin.f... Compiling isum.f... Compiling rd1.F... -Compiling fcidim.F... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -70116,6 +70128,7 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) +Compiling fcidim.F... Compiling axb.f... Compiling axbt.f... Compiling gettim.f... @@ -70129,7 +70142,6 @@ Compiling ci.F... Compiling initci.F... Compiling rdhead.F... -Compiling load.F... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) @@ -70148,6 +70160,8 @@ 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) | 1 Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) +Compiling load.F... +Compiling loada.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -70166,7 +70180,6 @@ 171 | if (.not. rtdb_get(rtdb,'scf:nopen', mt_int, 1, nopen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling loada.F... conf.F:56:72: 56 | call selci_start(rtdb, title, q(irefo)) @@ -70221,6 +70234,38 @@ Compiling ptidy.F... Compiling anal.F... Compiling mkindx.F... +ptidy.F:46:22: + + 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) + | 2 +...... + 46 | call snd(23, ept, mdtob(nroot), node0, isync) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ptidy.F:49:22: + + 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) + | 2 +...... + 49 | call snd(26, irange, mitob(21), node0, isync) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ptidy.F:74:25: + + 64 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 74 | call rcv(23, eptn, mdtob(nroot), len, islave, node, isync) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ptidy.F:78:25: + + 64 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) selci_select.F:45:24: 43 | call ga_brdcst(81,nconmx,mitob(1),0) @@ -70237,7 +70282,6 @@ 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 slect.F... selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -70254,6 +70298,7 @@ 186 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling slect.F... selci.F:224:64: 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) @@ -70270,38 +70315,6 @@ 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) Compiling tester.F... Compiling mkdele.F... Compiling mkvc.F... @@ -70310,7 +70323,6 @@ Compiling stool.F... Compiling restk.F... Compiling restin.F... -Compiling orbanal.F... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -70343,6 +70355,7 @@ 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling orbanal.F... Compiling selci_hpp.F... Compiling mxma.f... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/selci' @@ -70397,14 +70410,6 @@ 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) @@ -70452,6 +70457,14 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dplot_dos.F:86:11: + + 84 | & 1,nstep)) nstep=1000 + | 2 + 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, + 86 | & 1,sigma)) sigma=0.025d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -70693,8 +70706,8 @@ Compiling hnd_elpmap.F... Compiling hnd_eldmap.F... Compiling hnd_elpiso.F... -Compiling hnd_elfcon.F... Compiling hnd_spind.F... +Compiling hnd_elfcon.F... Compiling hnd_elfcon_symm.F... Compiling hnd_mtpcon.F... Compiling hnd_mtpole.F... @@ -70715,14 +70728,6 @@ 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_spind.F:214:59: - - 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) - | 2 -...... - 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_elfmap.F:140:35: 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) @@ -70738,6 +70743,14 @@ 275 | call ecce_print1('EField',MT_DBL,elfld,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_spind.F:214:59: + + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 2 +...... + 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -70762,8 +70775,25 @@ 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_mtpole.F:485:60: + + 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) + | 2 +...... + 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling prop.F... -Compiling prp.F... +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 prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -70772,14 +70802,8 @@ 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)). -hnd_mtpole.F:485:60: - - 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) - | 2 -...... - 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling prp.F... +Compiling hnd_mulken.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -70820,17 +70844,6 @@ 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_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 -Compiling hnd_mulken.F... Compiling wnbofile.F... Compiling wefgfile.F... Compiling whypfile.F... @@ -70839,16 +70852,6 @@ Compiling hnd_prp_get_dens.F... Compiling hnd_prp_vec_read.F... Compiling hnd_prop_dens_make.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: - - 82 | integer lfn - | ^ -note: 'lfn' was declared here Compiling hnd_property.F... wgshiftfile.F:316:72: @@ -70861,7 +70864,16 @@ | ^ note: 'lfn' was declared here Compiling giaofock.F... -Compiling hnd_giaox.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: + + 82 | integer lfn + | ^ +note: 'lfn' was declared here hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -70870,6 +70882,15 @@ 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 hnd_giaox.F... wshldfile.F:296:72: 296 | open (lfn, file=fname_shield, status='unknown') @@ -70880,14 +70901,8 @@ 73 | integer lfn | ^ note: 'lfn' was declared here -hnd_property.F:188:13: - - 182 | & job_grid_acc))call errquit('hnd_property:rtdbput failed', - | 2 -...... - 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling hnd_hyperfine_zora.F... +Compiling hnd_gshift_zora.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -70896,7 +70911,6 @@ 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_hyperfine_zora.F... hnd_giaox.F:832:60: 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) @@ -70905,8 +70919,9 @@ 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_gshift_zora.F... Compiling hnd_giaox_zora.F... +Compiling int_giao_1ega.F... +Compiling giao_aotomo.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -70917,10 +70932,6 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here -Compiling int_giao_1ega.F... -Compiling giao_aotomo.F... -Compiling hnd_diag.F... -Compiling hnd_spinspin.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -70941,8 +70952,9 @@ 45 | integer nblocks | ^ note: 'nblocks' was declared here +Compiling hnd_diag.F... +Compiling hnd_spinspin.F... Compiling hnd_sdfc.F... -Compiling hnd_psoten.F... hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) @@ -70951,38 +70963,7 @@ 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -giaofock.F:930:72: - - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:31: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here -Compiling hnd_dsoten.F... -giaofock.F:151:72: - - 151 | cam_beta1 =factor_cam*cam_beta - | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:42:33: - - 42 | double precision factor_cam,cam_alpha1,cam_beta1 - | ^ -note: 'factor_cam' was declared here -giaofock.F:127:72: - - 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb - | ^ -Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:23:23: - - 23 | integer npol,ntot - | ^ -note: 'ntot' was declared here -Compiling prop_atom.F... +Compiling hnd_psoten.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -71007,6 +70988,18 @@ 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +giaofock.F:930:72: + + 930 | g_dens=g_dens0 + | ^ +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: + + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here +Compiling hnd_dsoten.F... +Compiling prop_atom.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -71031,6 +71024,26 @@ 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) +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 aoresponse_driver.F... Compiling aoresponse_driver_new.F... Compiling int_mpole_1ega.F... @@ -71055,7 +71068,6 @@ | ^ note: 'ntot' was declared here Compiling aoresponse.F... -Compiling aoresponse_beta.F... aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -71072,6 +71084,7 @@ 942 | if (.not.ga_destroy(g_vectors)) call | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling aoresponse_beta.F... aoresponse_driver_new.F:256:21: 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -71081,14 +71094,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling aor_write_roadata.F... -aoresponse_beta.F:568:58: - - 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). aoresponse.F:636:58: 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call @@ -71100,6 +71105,14 @@ Compiling aoresponse_beta2.F... Compiling fiao_f1_movecs.F... Compiling aor_r1_tensor.F... +aoresponse_beta.F:568:58: + + 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -71116,7 +71129,6 @@ 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling aor_r1_tensor_giao.F... hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -71165,17 +71177,7 @@ 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -aor_r1_tensor.F:391:72: - - 391 | & g_temp) ! in : scratch GA array - | ^ -Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] -aor_r1_tensor.F:128:52: - - 128 | double precision ga_trace_diag,coeffre,coeffim - | ^ -note: 'coeffim' was declared here -Compiling aor_r1_beta.F... +Compiling aor_r1_tensor_giao.F... hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then @@ -71206,32 +71208,51 @@ 37 | double precision a(6),axs(3,3),eig(3),conv2MHz | ^ note: 'conv2mhz' was declared here +Compiling aor_r1_beta.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 aor_r1_beta_anl.F... Compiling giao_b1_movecs.F... Compiling fiao_b1_movecs.F... -fiao_b1_movecs.F:217:26: +Compiling get_vecB1.F... +Compiling get_vecF1.F... +giao_b1_movecs.F:355:26: - 159 | & mt_int, 1,ndata)) call + 217 | & mt_int, 1,ndata)) call | 2 ...... - 217 | & mt_log, 1,.true.)) call + 355 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -giao_b1_movecs.F:355:26: +fiao_b1_movecs.F:217:26: - 217 | & mt_int, 1,ndata)) call + 159 | & mt_int, 1,ndata)) call | 2 ...... - 355 | & mt_log, 1,.true.)) call + 217 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling get_vecB1.F... -Compiling get_vecF1.F... Compiling aor_get_fiaoints.F... Compiling aor_get_giaoints.F... Compiling aoresponse_giao_rhs.F... Compiling get_alfaorbeta_reim.F... Compiling CalcPerturbedTDPmat1.F... +aor_get_giaoints.F:269:61: + + 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling CalcPerturbedTDPmat1_opt.F... Compiling localization_driver.F... aoresponse_giao_rhs.F:294:64: @@ -71242,15 +71263,8 @@ 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -aor_get_giaoints.F:269:61: - - 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling ibo_localization.F... +Compiling pm_localization.F... localization_driver.F:496:53: 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) @@ -71267,10 +71281,6 @@ 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling pm_localization.F... -Compiling hnd_vec_write.F... -Compiling giao_b1_movecs_tools.F... -Compiling aor_r1_beta_anl_tools.F... get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 @@ -71291,6 +71301,9 @@ 367 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here +Compiling hnd_vec_write.F... +Compiling giao_b1_movecs_tools.F... +Compiling aor_r1_beta_anl_tools.F... get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -71314,20 +71327,12 @@ Compiling task_raman.F... Compiling raman_input.F... Compiling raman.F... -raman_input.F:93:58: - - 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) - | 2 -...... - 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling waimfile.F... ibo_localization.F:633:9: 633 | if(noff+n1 > nbf) call errquit (pname// | ^ Warning: 'noff' may be used uninitialized [-Wmaybe-uninitialized] +Compiling waimfile.F... ibo_localization.F:66:33: 66 | integer n1, n2, nsing, noff @@ -71353,23 +71358,15 @@ 66 | integer n1, n2, nsing, noff | ^ note: 'n2' declared here -giao_b1_movecs_tools.F:78:60: +raman_input.F:93:58: - 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) - | 1 + 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) + | 2 ...... - 758 | $ calc_type_save)) - | 2 + 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling hnd_eldmap_grid.F... -waimfile.F:618:61: - - 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) - | 2 -...... - 618 | $ , MT_DBL,1,etot)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). hnd_eldmap_grid.F:111:35: 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -71378,25 +71375,23 @@ 111 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling prop_moldenfile.F... -Compiling prop_grid.F... -Compiling prop_polfromsos.F... -raman.F:576:61: +waimfile.F:618:61: - 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) - | 2 + 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) + | 2 ...... - 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) + 618 | $ , MT_DBL,1,etot)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -raman.F:1164:31: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +giao_b1_movecs_tools.F:78:60: - 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 + 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) + | 1 ...... - 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)). + 758 | $ calc_type_save)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling prop_moldenfile.F... hnd_gshift_zora.F:5074:34: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -71417,14 +71412,24 @@ 5075 | & val_ov_1e,val_ov_eSji | ^ Warning: 'val_ov_1e' is used uninitialized [-Wuninitialized] -prop_grid.F:38:55: +Compiling prop_grid.F... +raman.F:576:61: - 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then - | 2 + 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) + | 2 ...... - 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). + 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +raman.F:1164:31: + + 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +...... + 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling prop_polfromsos.F... hnd_gshift_zora.F:2125:72: 2125 | & natoms,oskel) @@ -71435,6 +71440,16 @@ 2058 | & l_xyz,k_xyz ! dummy variables | ^ note: 'k_xyz' was declared here +hnd_gshift_zora.F:4939:72: + + 4939 | & natoms,oskel) + | ^ +Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] +hnd_gshift_zora.F:4881:25: + + 4881 | & l_xyz,k_xyz ! dummy variables + | ^ +note: 'k_xyz' was declared here task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -71451,16 +71466,14 @@ 1268 | $ gamwidth_in)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_gshift_zora.F:4939:72: - - 4939 | & natoms,oskel) - | ^ -Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:4881:25: +prop_grid.F:38:55: - 4881 | & l_xyz,k_xyz ! dummy variables - | ^ -note: 'k_xyz' was declared here + 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then + | 2 +...... + 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/property' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/property' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libproperty.lock @@ -71476,8 +71489,8 @@ Compiling mnsol_interface.F... Compiling mnsol.F... Compiling solv_data.F... -Compiling cosmo_vem_output.F... Compiling cosmo_smd_output.F... +Compiling cosmo_vem_output.F... Compiling cosmo_lebedev.F... Compiling cosmo_fibonacci.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/solvation' @@ -71558,6 +71571,22 @@ 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_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)). hnd_coschg.F:619:43: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -71574,6 +71603,14 @@ 640 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cosmo_def_radii.F:271:52: + + 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 +...... + 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). hnd_coschg.F:936:17: 930 | if (.not.rtdb_put(rtdb,'cosmo:n_raw',mt_int,1,nefc)) @@ -71606,38 +71643,6 @@ 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)). -cosmo_def_radii.F:271:52: - - 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -cosmo_charges.F:102:55: - - 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 102 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -grad_hnd_cos.F:197:23: - - 188 | $ dbl_mb(k_rad)) - | 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_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, @@ -71670,16 +71675,14 @@ 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)))) @@ -71700,6 +71703,16 @@ 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)) @@ -72135,14 +72148,6 @@ 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, @@ -72183,6 +72188,14 @@ 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, @@ -72392,14 +72405,14 @@ Compiling D3dBs-new.F... Compiling generate_map_indexes.F... Compiling hilbert.c... -Compiling hcurve.c... Compiling olist.c... +Compiling hcurve.c... Compiling trans.F... Compiling D3dB_pfft.F... Compiling D3dBs_pfft.F... Compiling D3dB-mpi.F... -Compiling D3dBs-mpi.F... hilbert.c: In function 'hilbert2d': +Compiling D3dBs-mpi.F... hilbert.c:137:15: warning: variable 'direction' set but not used [-Wunused-but-set-variable] 137 | int start,direction; | ^~~~~~~~~ @@ -72496,70 +72509,6 @@ 1028 | call scfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:972:24: - - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 -...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:972:31: - - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 -...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:27: - - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 -...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:34: - - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 -...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:27: - - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 -...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:34: - - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 -...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:24: - - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 -...... - 1987 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:31: - - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 -...... - 1987 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -72646,6 +72595,70 @@ 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)). +D3dBs_pfft.F:972:24: + + 972 | call srfftf(nx,A(1,i),tmpx) + | 1 +...... + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:972:31: + + 972 | call srfftf(nx,A(1,i),tmpx) + | 1 +...... + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:27: + + 1257 | call scfftf(ny,A(1,i),tmpy) + | 1 +...... + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:34: + + 1257 | call scfftf(ny,A(1,i),tmpy) + | 1 +...... + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1694:27: + + 1694 | call scfftb(nz,A(1,i),tmpz) + | 1 +...... + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1694:34: + + 1694 | call scfftb(nz,A(1,i),tmpz) + | 1 +...... + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1987:24: + + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) + | 2 +...... + 1987 | call srfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1987:31: + + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) + | 2 +...... + 1987 | call srfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dB_pfft.F:4018:35: 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) @@ -73620,23 +73633,8 @@ Compiling psi_get_version.F... Compiling psi_get_header.F... Compiling cpsi_get_header.F... -Compiling rho_check_header.F... Compiling get_psp_type.F... -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) +Compiling rho_check_header.F... cpsi_get_header.F:45:22: 44 | call iread(4,version,1) @@ -73731,6 +73729,21 @@ 141 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_check_header.F:58:25: + + 57 | call iread(4,version,1) + | 2 + 58 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_check_header.F:80:52: + + 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:53:22: 52 | call iread(4,version,1) @@ -74015,7 +74028,6 @@ Compiling G_init.F... Compiling c_G_init.F... Compiling strfac.F... -Compiling cstrfac.F... lattice.f:1160:19: 1029 | call ycopy(9,unitg,1,ub,1) @@ -74056,22 +74068,7 @@ 1710 | call ycopy(n2ft3d,0.0d0,0,r,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_balance.F:457:24: - - 390 | > A(indx), - | 2 -...... - 457 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -c_balance.F:475:24: - - 408 | > A(indx), - | 2 -...... - 475 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling cstrfac.F... balance.F:483:24: 416 | > A(indx), @@ -74088,6 +74085,22 @@ 501 | > A(indx), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). +c_balance.F:457:24: + + 390 | > A(indx), + | 2 +...... + 457 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +c_balance.F:475:24: + + 408 | > A(indx), + | 2 +...... + 475 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pack.F:2993:66: 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) @@ -74208,6 +74221,7 @@ Making all in shake make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' Compiling center.f... Compiling ion_FixIon.F... Compiling incell1.f... @@ -74215,7 +74229,6 @@ Compiling incell3.f... Compiling unfold.f... Compiling xyz.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' Compiling ion.F... Compiling katm_list.F... Compiling fcoord.f... @@ -74446,9 +74459,8 @@ Compiling get_word.c... Compiling name.c... Compiling loggrid.c... -Compiling pred_cor.c... -Compiling spline.c... hgh_parse.c: In function 'hgh_parse_': +Compiling pred_cor.c... hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; | ^~~~~ @@ -74473,32 +74485,7 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ -Compiling grids.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; - | ^~ -In file included from pspsolve.c:19: -rpspsolve.c: In function 'rpspsolve_': -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; - | ^~~~ -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 spline.c... 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; @@ -74542,13 +74529,6 @@ carter_parse.c:80:37: warning: unused variable 'sc_rho' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~ -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; - | ^~~~~~~ carter_parse.c:80:30: warning: unused variable 'tmp2' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~ @@ -74567,6 +74547,32 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ +teter_parse.c: In function 'teter_parse_': +teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 101 | int argc; + | ^~~~ +teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] + 90 | double r0,xx; + | ^~ +cpi_parse.c: In function 'cpi_parse_': +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 grids.c... +cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 99 | int argc,value; + | ^~~~ get_word.c: In function 'get_line': get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] 33 | if (c=='\n') @@ -74574,6 +74580,13 @@ get_word.c:28:11: note: 'c' was declared here 28 | int c,i; | ^ +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; + | ^~~~~~~ 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); @@ -74589,6 +74602,8 @@ | long unsigned int Compiling atom.c... Compiling schrodin.c... +Compiling pauli.c... +Compiling dirac.c... atom.c: In function 'solve_Atom': atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] 314 | int it, converged, sz; @@ -74601,13 +74616,6 @@ atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] 640 | int i, st; | ^~ -Compiling pauli.c... -Compiling dirac.c... -pauli.c: In function 'R_Pauli_Fixed_E': -pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 365 | node, - | ^~~~ -Compiling zora.c... dirac.c: In function 'R_Dirac': dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] 43 | L2, L0, @@ -74629,6 +74637,11 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ +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, + | ^~~~ +Compiling zora.c... zora.c: In function 'R_ZORA': zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] 45 | L2, L0, @@ -74639,25 +74652,12 @@ | ^~ Compiling dft.c... Compiling hartree.c... +Compiling dirac_exchange.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; | ^~ -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... 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; @@ -74665,6 +74665,8 @@ perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 45 | double onesixth; | ^~~~~~~~ +Compiling perdew_zunger.c... +Compiling vosko.c... perdew_zunger.c: In function 'R_Perdew_Zunger': perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 56 | double two_to_onethird; @@ -74675,9 +74677,26 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ -Compiling vosko.c... +schrodin.c: In function 'R_Schrodinger': +dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] + 162 | m = (v1-v0)/(r1-r0); + | ~~~^~~~ +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); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +dft.c:141:11: note: 'r0' was declared here + 141 | double r0,r1=0.0,v0,v1=0.0,m,b; + | ^~ +schrodin.c:46:16: note: 'de' was declared here + 46 | double E, de, + | ^~ +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 pbe_exchange.c... -Compiling pbe_correlation.c... vosko.c: In function 'R_Vosko': vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 86 | double two_to_onethird; @@ -74688,8 +74707,7 @@ vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ -Compiling revpbe_exchange.c... -Compiling revpbe_correlation.c... +Compiling pbe_correlation.c... pbe_exchange.c: In function 'R_PBE96_Exchange': pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; @@ -74701,6 +74719,9 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ +Compiling revpbe_exchange.c... +Compiling revpbe_correlation.c... +Compiling becke_exchange.c... revpbe_exchange.c: In function 'R_revPBE_Exchange': revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; @@ -74712,14 +74733,6 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ -schrodin.c: In function 'R_Schrodinger': -schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] - 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -schrodin.c:46:16: note: 'de' was declared here - 46 | double E, de, - | ^~ -Compiling becke_exchange.c... Compiling lyp_correlation.c... becke_exchange.c: In function 'R_Becke_Exchange': becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] @@ -74755,6 +74768,7 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ +Compiling hamann.c... lyp_correlation.c: In function 'R_LYP_Correlation': lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] 37 | double norm; @@ -74762,19 +74776,19 @@ lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] 27 | double smallnumber; | ^~~~~~~~~~~ -Compiling hamann.c... Compiling troullier.c... Compiling xpansion.c... +Compiling gaussj.c... troullier.c: In function 'solve_Troullier': troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 191 | double al,amesh,rmax,Zion; | ^~~~~ -Compiling gaussj.c... Compiling vanderbilt.c... vanderbilt.c: In function 'solve_Vanderbilt': vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 209 | double al,amesh,Zion; | ^~~~~ +Compiling xpansion2.c... gaussj.c: In function 'gaussj': gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] 62 | if (irow != icol) @@ -74788,11 +74802,18 @@ gaussj.c:27:14: note: 'irow' was declared here 27 | int icol,irow; | ^~~~ -Compiling xpansion2.c... pspsolve.c: In function 'pspsolve_': pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; | ^~~~~~~~~~ +Compiling psp1d.c... +hamann.c: In function 'solve_Hamann': +hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] + 455 | R_Screening_Cut(Vc); + | ^~~~~~~~~~~~~~~~~~~ +hamann.c:209:23: note: 'w1l_prime' was declared here + 209 | double *w1l,*w1l_prime, + | ^~~~~~~~~ xpansion2.c: In function 'dp_xpansion2': xpansion2.c:61:30: warning: variable 'r11' set but not used [-Wunused-but-set-variable] 61 | double r1,r2,r3,r5,r7,r9,r11; @@ -74809,27 +74830,21 @@ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -Compiling psp1d.c... Compiling generate_rho_semicore.c... -hamann.c: In function 'solve_Hamann': -hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] - 455 | R_Screening_Cut(Vc); - | ^~~~~~~~~~~~~~~~~~~ -hamann.c:209:23: note: 'w1l_prime' was declared here - 209 | double *w1l,*w1l_prime, - | ^~~~~~~~~ Compiling debug.c... Compiling rhamann.c... Compiling rtroullier.c... Compiling rpsp.c... -rhamann.c: In function 'Suggested_Param_RelHamann': -rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] - 50 | int p, npsps, itmp; - | ^~~~ +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; | ^~~~~ +rhamann.c: In function 'Suggested_Param_RelHamann': +rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] + 50 | int p, npsps, itmp; + | ^~~~ rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -74847,8 +74862,6 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ -Making all in paw_atom -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' xpansion.c: In function 'get_c0_c10': xpansion.c:341:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] 341 | ddelta = -fdnew*ddelta/(fdnew-fdold); @@ -74989,13 +75002,9 @@ paw_atom_driver.c:85:27: warning: unused variable 'psp' [-Wunused-variable] 85 | double *rgrid,*psi,*psp; | ^~~ -paw_atom.c: In function 'paw_init_paw_atom': paw_atom_driver.c:85:22: warning: unused variable 'psi' [-Wunused-variable] 85 | double *rgrid,*psi,*psp; | ^~~ -paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 316 | double *rgrid; - | ^~~~~ paw_atom_driver.c:85:15: warning: unused variable 'rgrid' [-Wunused-variable] 85 | double *rgrid,*psi,*psp; | ^~~~~ @@ -75041,6 +75050,10 @@ paw_atom_driver.c:75:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ +paw_atom.c: In function 'paw_init_paw_atom': +paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 316 | double *rgrid; + | ^~~~~ paw_basis.c: In function 'paw_init_paw_basis': paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 116 | double *rgrid; @@ -75049,18 +75062,18 @@ paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 110 | int Ngrid; | ^~~~~ -paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': -paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 356 | node, - | ^~~~ paw_orbitals.c: In function 'paw_solve_scattering_orbitals': +paw_basis.c: In function 'paw_generate_projectors_vanderbilt': 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_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_blochl': paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] 854 | double **test_matrix; @@ -75090,16 +75103,6 @@ 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]); @@ -75128,6 +75131,16 @@ paw_orbitals.c:729:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Compiling paw_output.c... +Compiling paw_sdir.c... +paw_output.c: In function 'paw_generate_basis_file': +paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] + 39 | double** psi_ps0; + | ^~~~~~~ +paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] + 26 | double tmp; + | ^~~ +Compiling paw_my_memory.c... paw_basis.c: In function 'paw_print_basis_to_file': paw_basis.c:1217:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); @@ -75181,7 +75194,6 @@ Compiling pair_dist.F... Compiling pair_dist2.F... Compiling pair_distab.F... -Compiling auto_corr.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -75190,7 +75202,6 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling generate_unfolded_xyz.F... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -75198,6 +75209,8 @@ 61 | call Parallel_Brdcst_values(MASTER,9,unita) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling auto_corr.F... +Compiling generate_unfolded_xyz.F... Compiling matrix.f... Compiling simp.F... Compiling is_sORd.F... @@ -75215,7 +75228,6 @@ Compiling butter.F... Compiling print_elapsed_time.F... Compiling log_integrate.F... -Compiling nwpw_parse.F... cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) @@ -75224,6 +75236,7 @@ 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling nwpw_parse.F... Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... Compiling nwpw_double_factorial.F... @@ -75239,15 +75252,6 @@ Compiling nwpw_talker.c... Compiling nwpw_expression.F... Compiling nwpw_emachine.c... -Compiling BA_memory.F... -nwpw_talker.c: In function 'nwpw_talker_': -nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] - 62 | int sock = 0, valread; - | ^~~~~~~ -nwpw_talker.c: In function 'nwpw_listener_': -nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] - 250 | int sock = 0, valread; - | ^~~~~~~ nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -75272,8 +75276,17 @@ 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling btdb.F... +Compiling BA_memory.F... +nwpw_talker.c: In function 'nwpw_talker_': +nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] + 62 | int sock = 0, valread; + | ^~~~~~~ +nwpw_talker.c: In function 'nwpw_listener_': +nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] + 250 | int sock = 0, valread; + | ^~~~~~~ nwpw_emachine.c: In function 'nwpw_gencode': +Compiling btdb.F... nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; | ^~~~~ @@ -75434,6 +75447,7 @@ 256 | > btdb_put(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities' Compiling nwpw_gaunt.F... Compiling nwpw_compcharge.F... Compiling nwpw_gintegrals3.F... @@ -75444,7 +75458,6 @@ Compiling nwpw_GaussBessel.F... Compiling nwpw_WGaussian.F... Compiling nwpw_gauss_weights.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -76952,10 +76965,9 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/FMM' Making all in md_xs make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs' -Making all in FEFF6L make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs' +Making all in FEFF6L make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' -Compiling feff6Lib.F... Compiling md_xs_input.F... Compiling md_xs.F... md_xs_input.F:125:50: @@ -76974,6 +76986,7 @@ 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) @@ -77161,6 +77174,7 @@ Compiling nwpwxc_c_lsda.F... Compiling nwpwxc_c_vwn1.F... Compiling nwpwxc_c_vwn1_rpa.F... +Compiling nwpwxc_c_vwn2.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -77171,7 +77185,6 @@ 104 | double precision zeta, ccc | ^ note: 'ccc' was declared here -Compiling nwpwxc_c_vwn2.F... Compiling nwpwxc_c_vwn3.F... Compiling nwpwxc_c_vwn4.F... Compiling nwpwxc_c_vwn5.F... @@ -77181,6 +77194,7 @@ Compiling nwpwxc_vdw3c.F... Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.F... +Compiling nwpwxc_c_b97.F... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; @@ -77188,12 +77202,13 @@ nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ -Compiling nwpwxc_c_b97.F... +Compiling nwpwxc_xc_kt1.F... nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) | 1 Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' +Compiling nwpwxc_c_spbe.F... nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -77242,7 +77257,6 @@ 1738 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dc6ij,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling nwpwxc_xc_kt1.F... nwpwxc_vdw3c.F:2381:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -77275,15 +77289,14 @@ 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling nwpwxc_c_spbe.F... Compiling nwpwxc_x_ssbD_1.F... Compiling nwpwxc_c_perdew81.F... +Compiling nwpwxc_c_perdew86.F... nwpwxc_vdw3b.F:1337:6: 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) | ^ Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] -Compiling nwpwxc_c_perdew86.F... Compiling nwpwxc_x_pw91.F... Compiling nwpwxc_x_pw6.F... nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] @@ -77505,76 +77518,13 @@ Compiling orthocheck.f... Compiling psi.F... Compiling psi_spin2.F... -Compiling geodesic.F... Compiling geodesic2.F... +Compiling geodesic.F... Compiling Grassman.F... Compiling psi_dmatrix.F... Compiling psi_read.F... Compiling psi_write.F... Compiling rho_write.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) Grassman.F:805:21: 142 | call ycopy(2*n*nfft3d,A,1,C,1) @@ -77598,6 +77548,7 @@ 90 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rho_read.F... psi_dmatrix.F:338:20: 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) @@ -77614,6 +77565,21 @@ 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) +rho_read.F:82:25: + + 81 | call iread(5,version,1) + | 2 + 82 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_read.F:104:56: + + 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:93:25: 92 | call iread(5,version,1) @@ -77741,23 +77707,73 @@ 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rho_read.F... -Compiling v_psi_read.F... -rho_read.F:82:25: +psi_write.F:105:26: - 81 | call iread(5,version,1) - | 2 - 82 | call iread(5,nfft,3) - | 1 + 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) -rho_read.F:104:56: +psi_write.F:108:26: - 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 + 104 | call iwrite(6,version,1) + | 2 ...... - 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 + 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 v_psi_read.F... +Compiling v_psi_write.F... +Compiling psi_new.F... +Compiling v_psi_new.F... v_psi_read.F:89:22: 88 | call iread(5,version,1) @@ -77789,7 +77805,6 @@ 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_psi_write.F... v_psi_write.F:101:26: 100 | call iwrite(6,version,1) @@ -77805,8 +77820,6 @@ 104 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling psi_new.F... -Compiling v_psi_new.F... psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) @@ -77818,37 +77831,6 @@ Compiling psi_history.F... Compiling psi_write_filename.F... Compiling psi_read_filename.F... -psi_write_filename.F:92:26: - - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:95:26: - - 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 polarizability.F... psi_read_filename.F:76:22: @@ -77913,6 +77895,37 @@ 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:92:26: + + 91 | call iwrite(6,version,1) + | 2 + 92 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:95:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 95 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:243:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 243 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:246:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 246 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling berry_phase_pol.F... Compiling rho_symmetrizer.F... psi.F:5852:40: @@ -78217,16 +78230,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/electron' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/electron' Compiling psi_H.F... -Compiling psi_Hv4.F... Compiling electron.F... -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)). +Compiling psi_Hv4.F... psi_Hv4.F:112:39: 104 | > dbl_mb(Hpsi_r(1))) @@ -78243,6 +78248,14 @@ 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))) @@ -78451,20 +78464,20 @@ Making all in exchange-correlation make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' Making all in vdw-DF -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' +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... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_mexc.F... -Compiling v_bwexc.F... Compiling v_bwexc_euv.F... +Compiling v_bwexc.F... Compiling nwpw_meta_gga.F... Compiling pbe96.f... Compiling pbesol.f... -Compiling blyp.f... Compiling revpbe.f... +Compiling blyp.f... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -78481,6 +78494,7 @@ 290 | call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling b3lyp.F... v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -78581,8 +78595,6 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here -Compiling b3lyp.F... -Compiling bnl2007_x.F... v_mexc.F:387:72: 387 | fdn(1) = xfdn(1) @@ -78603,6 +78615,9 @@ 41 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here +Compiling bnl2007_x.F... +Compiling hsepbe.F... +Compiling beef_gga.f... v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -78643,8 +78658,6 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here -Compiling hsepbe.F... -Compiling beef_gga.f... Compiling pw92c.f... Compiling vs98.f... Compiling tpss03.f... @@ -79658,11 +79671,6 @@ 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)) @@ -79693,6 +79701,11 @@ 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))) @@ -79740,46 +79753,6 @@ 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: - - 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_diis.F:78:26: 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) @@ -79796,22 +79769,14 @@ 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: +pspw_lmbfgs.F:91:36: - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 + 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) + | 2 ...... - 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 + 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_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) @@ -79828,6 +79793,14 @@ 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F: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_lmbfgs2.F:97:25: 91 | > dbl_mb(ss(1)), @@ -79836,6 +79809,22 @@ 97 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs.F:111:25: + + 99 | > dbl_mb(ss(1)), + | 2 +...... + 111 | > s, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs.F:116:39: + + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs2.F:102:35: 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) @@ -79844,6 +79833,14 @@ 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F:116:55: + + 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:102:51: 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) @@ -79852,6 +79849,22 @@ 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)). pspw_rmmdiis.F:144:41: 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) @@ -79984,6 +79997,8 @@ Compiling Tesseral.F... Compiling kbppv3.F... Compiling kbppv3-stress.F... +Compiling setup_kbpp.f... +Compiling kbpp_ray.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -79992,8 +80007,29 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling setup_kbpp.f... -Compiling kbpp_ray.F... +kbppv3-stress.F:100:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +kbppv3-stress.F:104:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3-stress.F:322:23: + + 321 | call iwrite(2,version,1) + | 2 + 322 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hghppv1.F:121:27: 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -80042,6 +80078,70 @@ 382 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psp_formatter.F:78:33: + + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 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) + | 2 +...... + 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3.F:371:23: + + 369 | call iwrite(2,psp_type,1) + | 2 + 370 | call iwrite(2,version,1) + 371 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3.F:374:23: + + 372 | call dwrite(2,unita,9) + | 2 + 373 | call cwrite(2,atom,2) + 374 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:375:23: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 375 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:392:41: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 392 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:393:23: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 393 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp_stress_formatter.F:79:33: 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -80162,93 +80262,6 @@ 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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) - | 2 -...... - 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3.F:371:23: - - 369 | call iwrite(2,psp_type,1) - | 2 - 370 | call iwrite(2,version,1) - 371 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3.F:374:23: - - 372 | call dwrite(2,unita,9) - | 2 - 373 | call cwrite(2,atom,2) - 374 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:375:23: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 375 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:392:41: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 392 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:393:23: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 393 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3-stress.F:100:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbppv3-stress.F:104:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3-stress.F:322:23: - - 321 | call iwrite(2,version,1) - | 2 - 322 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_kbppv3.f... Compiling integrate_kbppv3_new.f... Compiling integrate_kbppv3_ray.f... @@ -80362,7 +80375,6 @@ Compiling integrate_d_stress_new.F... Compiling kbppv3e.F... Compiling kbppv3e_stress.F... -Compiling integrate_kbppv3e.f... kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -80442,7 +80454,9 @@ 342 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbppv3e.f... Compiling integrate_kbppv3e_new.f... +Compiling integrate_kbppv3e_ray.f... kbppv3d.F:297:72: 297 | > ierr) @@ -80503,7 +80517,6 @@ 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx | ^ note: 'sc_r_indx' declared here -Compiling integrate_kbppv3e_ray.f... Compiling integrate_e_stress.F... Compiling integrate_e_stress_new.F... Compiling integrate_e_stress_ray.F... @@ -80530,75 +80543,53 @@ Compiling v_wvfnc_init_input.F... Compiling v_wvfnc_init.F... Compiling v_wvfnc_new.F... -v_wvfnc_new.F:60:20: +wvfnc_new.F:169:20: - 59 | call iwrite(6,version,1) + 168 | call iwrite(6,version,1) | 2 - 60 | call iwrite(6,ngrid,3) + 169 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:63:20: +wvfnc_new.F:172:20: - 59 | call iwrite(6,version,1) + 168 | call iwrite(6,version,1) | 2 ...... - 63 | call iwrite(6,ne,2) + 172 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:73:22: +wvfnc_new.F:199:26: - 61 | call dwrite(6,unita,9) - | 2 + 170 | call dwrite(6,unita,9) + | 2 ...... - 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_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: +wvfnc_new.F:297:30: - 101 | call iwrite(6,version,1) - | 2 + 170 | call dwrite(6,unita,9) + | 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: + 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: - 85 | call dread(5,unita,9) - | 2 + 170 | call dwrite(6,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: + 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: - 103 | call dwrite(6,unita,9) - | 2 + 170 | 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)). + 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_reformat.F:67:19: 66 | call iread(5,version,1) @@ -80645,37 +80636,161 @@ 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_init.F:46:59: +wvfnc_init.F:56:57: - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 + 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) + | 2 ...... - 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) - | 1 + 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)). -v_wvfnc_init.F:90:20: +wvfnc_init.F:115:20: - 89 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 - 90 | call iwrite(6,ngrid,3) + 115 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:93:20: +wvfnc_init.F:118:20: - 89 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 ...... - 93 | call iwrite(6,ne,2) + 118 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:103:22: +wvfnc_init.F:141:22: - 91 | call dwrite(6,unita,9) + 116 | call dwrite(6,unita,9) | 2 ...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + 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_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_init_input.F:244:43: + + 234 | > mt_int,1,nup)) + | 2 +...... + 244 | > mt_int,(4*nup+1),up_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:249:45: + + 234 | > mt_int,1,nup)) + | 2 +...... + 249 | > mt_int,(4*ndown+1),down_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_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_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_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_ionize.F:84:19: + + 83 | call iread(5,version,1) + | 2 + 84 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F: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_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_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_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_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:105:20: + + 101 | call iwrite(6,version,1) + | 2 +...... + 105 | call iwrite(6,nne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:128:23: + + 85 | call dread(5,unita,9) + | 2 +...... + 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_ionize.F:134:26: + + 103 | call dwrite(6,unita,9) + | 2 +...... + 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_convert_restricted.F:60:19: 59 | call iread(5,version,1) @@ -80738,108 +80853,21 @@ 118 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:56:57: - - 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_init.F:115:20: - - 114 | call iwrite(6,version,1) - | 2 - 115 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:118:20: - - 114 | call iwrite(6,version,1) - | 2 -...... - 118 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:141:22: - - 116 | call dwrite(6,unita,9) - | 2 -...... - 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_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: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_new.F:297:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 297 | call dwrite(6,fz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:299:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 299 | call dwrite(6,fy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:301:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 301 | call dwrite(6,fx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_init_input.F:244:43: - - 234 | > mt_int,1,nup)) - | 2 -...... - 244 | > mt_int,(4*nup+1),up_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -wvfnc_init_input.F:249:45: - - 234 | > mt_int,1,nup)) - | 2 -...... - 249 | > mt_int,(4*ndown+1),down_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -wvfnc_init_input.F:254:35: - - 234 | > mt_int,1,nup)) - | 2 -...... - 254 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -80847,6 +80875,14 @@ 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_new.F:73:22: + + 61 | call dwrite(6,unita,9) + | 2 +...... + 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_adjust.F:166:19: 162 | call iread(5,version,1) @@ -80950,62 +80986,40 @@ 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_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: +v_wvfnc_init.F:46:59: - 62 | call iread(5,version,1) - | 2 + 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(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: + 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: - 75 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 - 76 | call iwrite(6,dngrid,3) + 90 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:79:20: +v_wvfnc_init.F:93:20: - 75 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 ...... - 79 | call iwrite(6,ne,2) + 93 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_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: +v_wvfnc_init.F:103:22: - 77 | call dwrite(6,unita,9) - | 2 + 91 | call dwrite(6,unita,9) + | 2 ...... - 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 + 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_init_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_wannier_input.F... Compiling pspw_wannier.F... +Compiling silvestrelli_overlap.F... pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) @@ -81014,7 +81028,6 @@ 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling silvestrelli_overlap.F... Compiling silvestrelli_minimize.F... Compiling pspw_wannier_old.F... Compiling silvestrelli_overlap_old.F... @@ -81022,7 +81035,6 @@ Compiling pspw_wannier2.F... Compiling pspw_translate.F... Compiling expand_cell.F... -Compiling wvfnc_expand_cell.F... silvestrelli_overlap.F:60:72: 60 | psis = rgrid(1) + n2ft3d @@ -81033,16 +81045,14 @@ 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here -silvestrelli_overlap_old.F:53:72: - - 53 | psic = rgrid(1) - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:22: +expand_cell.F:51:44: - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis - | ^ -note: 'rgrid' declared here + 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) + | 2 +...... + 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -81059,7 +81069,17 @@ 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling band_reformat_c_wvfnc.F... +silvestrelli_overlap_old.F:53:72: + + 53 | psic = rgrid(1) + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap_old.F:38:22: + + 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis + | ^ +note: 'rgrid' declared here +Compiling wvfnc_expand_cell.F... silvestrelli_overlap.F:187:72: 187 | psis = rgrid(1) + n2ft3d @@ -81116,14 +81136,7 @@ 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -expand_cell.F:51:44: - - 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) - | 2 -...... - 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling band_reformat_c_wvfnc.F... Compiling makenodefunctions.F... band_reformat_c_wvfnc.F:49:19: @@ -81227,6 +81240,11 @@ 364 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +makenodefunctions.F:113:72: + + 113 | call psi_derivative_f(itype,gx,gy,gz,psir) + | 1 +Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) band_reformat_c_wvfnc.F:367:20: 66 | call iwrite(6,version,1) @@ -81235,11 +81253,6 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -makenodefunctions.F:113:72: - - 113 | call psi_derivative_f(itype,gx,gy,gz,psir) - | 1 -Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) makenodefunctions.F:133:28: 112 | call Pack_c_Copy(1,psiin(shift1),psir) @@ -81277,21 +81290,13 @@ Compiling psi_lmbda.f... Compiling psi_lmbda_sic.f... Compiling psi_lmbda_paw.f... +Compiling psi_lmbda2.f... +Compiling psi_lmbda3.f... cpsdv5.F:790:2: 790 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] -Compiling psi_lmbda2.f... -Compiling psi_lmbda3.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)). psi_lmbda3.f:179:20: 126 | > tmp(s21),n, @@ -81308,6 +81313,22 @@ 182 | > psi2(1,n1(ms)),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsd_input.F:136:54: + + 116 | > geometry_optimize) + | 2 +...... + 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +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))) @@ -81324,15 +81345,9 @@ 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpmd_input.F:172:54: - - 155 | > geometry_optimize) - | 2 -...... - 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling psi_lmbda_omp.F... +Compiling fei_output.F... +Compiling dipole_motion.F... cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) @@ -81349,11 +81364,8 @@ 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling fei_output.F... -Compiling dipole_motion.F... -Compiling pspw_et.F... Compiling runsocket.F... -Compiling inner_loop.F... +Compiling pspw_et.F... runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) @@ -81362,6 +81374,7 @@ 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(*)). +Compiling inner_loop.F... runsocket.F:148:43: 94 | call nwpw_talker_write(sock,statebuffer,12) @@ -81370,14 +81383,6 @@ 148 | call nwpw_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -pspw_et.F:1594:41: - - 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) - | 2 -...... - 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop.F:477:27: 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -81394,6 +81399,14 @@ 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)). +pspw_et.F:1594:41: + + 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) + | 2 +...... + 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsdv5.F:995:19: 230 | call ycopy(60,0.0d0,0,E,1) @@ -81449,38 +81462,7 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -cgmdv5.F:1079:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1079 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1082:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1082 | > 3,cdipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1092:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1092 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmdv5.F:1095:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1095 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgsd_energy.F... cgsd_input.F:445:54: 437 | > frac_coord) @@ -81489,7 +81471,8 @@ 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling cgsd_energy.F... +Compiling cgsd_excited.F... +Compiling cgsd_oep_eigenvalues.F... cgsdv5.F:709:25: 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -81522,7 +81505,6 @@ 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgsd_excited.F... mmmdv1.F:719:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -81579,7 +81561,38 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgsd_oep_eigenvalues.F... +cgmdv5.F:1079:25: + + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1079 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgmdv5.F:1082:25: + + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1082 | > 3,cdipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgmdv5.F:1092:25: + + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1092 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmdv5.F:1095:25: + + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1095 | > 6,lstress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -81655,6 +81668,7 @@ Compiling bybminimize.F... Compiling bybminimize2.F... Compiling sdminimize.F... +Compiling nominimize.F... bybminimize.F:270:72: 270 | deltae = Enew-Eold @@ -81665,28 +81679,7 @@ 45 | real*8 Enew,Eold,alpha | ^ note: 'enew' was declared here -Compiling nominimize.F... Compiling md_energy.F... -cgoptimize1.F:429:13: - - 429 | if (opt_algorithm.eq.0) then - | ^ -Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] -cgoptimize1.F:75:27: - - 75 | integer opt_algorithm - | ^ -note: 'opt_algorithm' was declared here -cgsdv5.F:648:13: - - 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ - | ^ -Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] -cgsdv5.F:61:20: - - 61 | real*8 EV,EVQ,pi,rs - | ^ -note: 'evq' was declared here Compiling kp_structure.F... Compiling pspw_director.F... pspw_director.F:215:34: @@ -81709,6 +81702,26 @@ 135 | common /pspw_director_lines/ lines,nlines | 1 Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +cgoptimize1.F:429:13: + + 429 | if (opt_algorithm.eq.0) then + | ^ +Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] +cgoptimize1.F:75:27: + + 75 | integer opt_algorithm + | ^ +note: 'opt_algorithm' was declared here +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 kp_structure.F:28:33: 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV @@ -81999,9 +82012,9 @@ Making all in pspw_LJ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_qmmm_input.F... Compiling pspw_qmmm.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_2qmmm.F... Compiling pspw_springs.F... pspw_qmmm_input.F:170:47: @@ -82357,6 +82370,14 @@ Compiling lcao_new_dn.F... Compiling lcao_make_psi.F... Compiling lcao_write_psi.F... +wvfnc_new_lcao_density.F:371:29: + + 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) + | 2 +...... + 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) @@ -82405,14 +82426,6 @@ 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_new_lcao_density.F:371:29: - - 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) - | 2 -...... - 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vlmatrix.F:40:72: 40 | vpsi = vlr_l(1) @@ -82865,8 +82878,8 @@ Making all in paw_core make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_core' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_core' -Compiling paw_energy_core_atom.F... Compiling paw_matrix_core.F... +Compiling paw_energy_core_atom.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_core' @@ -83837,7 +83850,7 @@ Compiling c_cgminimize2.F... Compiling c_cgminimizeABC.F... Compiling c_bfgsminimize.F... -Compiling c_bfgsminimizeABC.F... +Compiling c_bybminimize0.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) @@ -83846,7 +83859,26 @@ 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_bybminimize0.F... +Compiling c_bfgsminimizeABC.F... +Compiling c_bybminimize.F... +Compiling c_bybminimize2.F... +Compiling c_sdminimize.F... +c_bybminimize2.F:318:20: + + 283 | > dbl_mb(rho_in(1)),1, + | 2 +...... + 318 | > dcpl_mb(rho_out(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_bybminimize2.F:319:20: + + 284 | > dbl_mb(rho_junk(1)),1) + | 2 +...... + 319 | > dcpl_mb(rho_junk(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -83871,26 +83903,7 @@ 661 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling c_bybminimize.F... -Compiling c_bybminimize2.F... -Compiling c_sdminimize.F... Compiling c_nominimize.F... -c_bybminimize2.F:318:20: - - 283 | > dbl_mb(rho_in(1)),1, - | 2 -...... - 318 | > dcpl_mb(rho_out(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_bybminimize2.F:319:20: - - 284 | > dbl_mb(rho_junk(1)),1) - | 2 -...... - 319 | > dcpl_mb(rho_junk(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_minimizer.F:652:72: 652 | > 3*nion,dbl_mb(fion(1))) @@ -84296,7 +84309,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling cpsp_stress_formatter_auto.F... Compiling kbpp_band_stress.F... -Compiling integrate_kbpp_band_stress_local.F... kbpp_band_stress.F:106:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -84320,6 +84332,7 @@ 316 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbpp_band_stress_local.F... Compiling integrate_kbpp_band_stress_nonlocal.F... Compiling integrate_kbpp_band_stress_ray.F... Compiling integrate_kbpp_band_stress_local_new.F... @@ -84379,8 +84392,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling kbpp_e_band.F... -Compiling integrate_kbpp_e_band_nonlocal.F... -Compiling integrate_kbpp_e_band_nonlocal_new.F... rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -84444,6 +84455,8 @@ 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling integrate_kbpp_e_band_nonlocal.F... +Compiling integrate_kbpp_e_band_nonlocal_new.F... kbpp_e_band.F:125:48: 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -84460,7 +84473,6 @@ 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) -Compiling integrate_kbpp_e_band_local.F... kbpp_e_band.F:386:23: 384 | call iwrite(2,psp_type,1) @@ -84493,6 +84505,7 @@ 405 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling integrate_kbpp_e_band_local.F... rkbpp_band.F:854:72: 854 | return @@ -84930,6 +84943,14 @@ 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_semicore.F:459:32: + + 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) + | 2 +...... + 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:542:22: 335 | > orb2, npack1) @@ -84946,14 +84967,6 @@ 584 | call C3dB_Vector_Sumall(3*(nn),dbl_mb(sum(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -c_semicore.F:459:32: - - 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) - | 2 -...... - 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:1168:34: 512 | > dbl_mb(psi1_shift), @@ -85533,16 +85546,13 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/lib/psi' Compiling cpsi.F... Compiling c_geodesic.F... -Compiling c_geodesic2.F... Compiling cpsi_lmbda.F... -Compiling cpsi_lmbda2.F... +Compiling c_geodesic2.F... Compiling cpsi_KS.F... +Compiling cpsi_lmbda2.F... Compiling BGrsm.F... Compiling cpsi_spin2.F... Compiling c_check.F... -Compiling cpsi_read.F... -Compiling cpsi_write.F... -Compiling crho_read.F... cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) @@ -85553,22 +85563,7 @@ 85 | > failed) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -crho_read.F:87:25: - - 86 | call iread(5,version,1) - | 2 - 87 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -crho_read.F:110:56: - - 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling crho_write.F... +Compiling cpsi_read.F... BGrsm.F:113:34: 83 | call ycopy(nsize,0.0d0,0,A,1) @@ -85585,85 +85580,8 @@ 138 | call ycopy(nsize,A,1,C,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsi_write.F:108:26: - - 107 | call iwrite(6,version,1) - | 2 - 108 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:117:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 117 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:310:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 310 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:319:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 319 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:449:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 449 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:458:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 458 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:462:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 462 | call iwrite(37,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:465:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 465 | call iwrite(37,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:589:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 589 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:598:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 598 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cpsi_write.F... +Compiling crho_read.F... cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -85703,13 +85621,6 @@ 272 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -crho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:403:22: 101 | call iread(5,version,1) @@ -85774,9 +85685,110 @@ 668 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling crho_write.F... +crho_read.F:87:25: + + 86 | call iread(5,version,1) + | 2 + 87 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +crho_read.F:110:56: + + 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cpsi_new.F... +cpsi_write.F:108:26: + + 107 | call iwrite(6,version,1) + | 2 + 108 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:117:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 117 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:310:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 310 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:319:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 319 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:449:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 449 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:458:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 458 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:462:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 462 | call iwrite(37,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:465:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 465 | call iwrite(37,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:589:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 589 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:598:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 598 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +crho_write.F:90:26: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling v_cpsi_new.F... -Compiling v_cpsi_read.F... c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -85809,8 +85821,6 @@ 1523 | > dcpl_mb(tmp2(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling v_cpsi_write.F... -Compiling c_rho_symmetrizer.F... c_geodesic.F:1668:72: 1668 | denergy = denergy + denergyB @@ -85821,6 +85831,7 @@ 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag | ^ note: 'denergy' was declared here +Compiling v_cpsi_read.F... v_cpsi_read.F:90:22: 89 | call iread(5,version,1) @@ -85860,22 +85871,8 @@ 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) -Compiling cpsi_printeigall.F... +Compiling v_cpsi_write.F... +Compiling c_rho_symmetrizer.F... cpsi_KS.F:3326:33: 3324 | > dcpl_mb(r1(1))) @@ -85975,6 +85972,22 @@ 2700 | call cpsi_corrector_orb(nb,dbl_mb(epsi_ptr)) | 1 Warning: Type mismatch in argument 'orb' at (1); passed REAL(8) to COMPLEX(8) +v_cpsi_write.F:92:23: + + 91 | call iwrite(6,version,1) + | 2 + 92 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_write.F:101:23: + + 91 | call iwrite(6,version,1) + | 2 +...... + 101 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cpsi_printeigall.F... cpsi.F:1431:72: 1431 | call c_electron_run00(nb,psi2_tag) @@ -86143,8 +86156,8 @@ Making all in Grsm_list make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/lib/Grsm_list' -Compiling band_Grsm_list.F... Compiling band_lmbfgs.F... +Compiling band_Grsm_list.F... band_lmbfgs.F:86:32: 30 | call yscal(ngras,(-1.0d0),g,1) @@ -86534,37 +86547,6 @@ Compiling chi_write.F... Compiling chi_new.F... Compiling chi_expander.F... -chi_read.F:73:22: - - 72 | call iread(5,version,1) - | 2 - 73 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:76:22: - - 72 | call iread(5,version,1) - | 2 -...... - 76 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:84:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 83 | msglen = 3 - 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:90:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_write.F:86:23: 85 | call iwrite(6,version,1) @@ -86580,6 +86562,13 @@ 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_expander.F:60:19: 59 | call iread(5,version,1) @@ -86595,6 +86584,14 @@ 63 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_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_expander.F:72:20: 71 | call iwrite(6,version,1) @@ -86602,6 +86599,14 @@ 72 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_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_expander.F:75:20: 71 | call iwrite(6,version,1) @@ -86610,6 +86615,14 @@ 75 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_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:100:23: 61 | call dread(5,unita,9) @@ -86759,8 +86772,6 @@ Compiling dpssb.F... Compiling spssb.F... Compiling dpssb2.F... -Compiling spssb2.F... -Compiling dpssb3.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -86777,6 +86788,7 @@ 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssb2.F... dcfti1.F:19:72: 19 | if (j.gt.4) ntry = ntry + 2 @@ -86787,7 +86799,7 @@ 18 | if (j.le.4) ntry = ntryh(j) | ^ note: 'ntry' was declared here -Compiling spssb3.F... +Compiling dpssb3.F... scfti1.F:14:72: 14 | 103 ntry = ntry+2 @@ -86798,6 +86810,9 @@ 12 | 102 ntry = ntryh(j) | ^ note: 'ntry' was declared here +Compiling spssb3.F... +Compiling dpssb4.F... +Compiling spssb4.F... dpssb3.F:46:41: 33 | do 103 i=2,ido,2 @@ -86830,8 +86845,6 @@ 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssb4.F... -Compiling spssb4.F... Compiling dpssb5.F... dpssb4.F:51:43: @@ -86882,8 +86895,6 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling spssb5.F... -Compiling dpssf.F... -Compiling spssf.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -86948,6 +86959,8 @@ 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dpssf.F... +Compiling spssf.F... Compiling dpssf2.F... dpssf2.F:25:41: @@ -86967,6 +86980,7 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling spssf2.F... Compiling dpssf3.F... +Compiling spssf3.F... dpssf3.F:44:41: 31 | do 103 i=2,ido,2 @@ -86975,7 +86989,6 @@ 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) -Compiling spssf3.F... dpssf3.F:45:43: 31 | do 103 i=2,ido,2 @@ -87001,6 +87014,7 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dpssf4.F... +Compiling spssf4.F... dpssf4.F:51:43: 34 | do 103 i=2,ido,2 @@ -87049,9 +87063,7 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssf4.F... Compiling dpssf5.F... -Compiling spssf5.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 @@ -87116,6 +87128,7 @@ 83 | ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssf5.F... Compiling drfftb.F... Compiling srfftb.F... Compiling drfftf.F... @@ -87130,6 +87143,7 @@ Compiling srfti1.F... Compiling dradb2.F... Compiling sradb2.F... +Compiling dradb3.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -87146,9 +87160,9 @@ 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradb3.F... Compiling sradb3.F... Compiling dradb4.F... +Compiling sradb4.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -87157,11 +87171,6 @@ 46 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -srfti1.F:16:72: - - 16 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] dradb3.F:47:46: 33 | do i = 1, ((ido - 1)/2) @@ -87186,12 +87195,8 @@ 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -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: 37 | do i = 1, ((ido - 1)/2) @@ -87240,8 +87245,16 @@ 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradb5.F... -Compiling sradb5.F... +srfti1.F:16:72: + + 16 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +srfti1.F:14:10: + + 14 | 102 ntry = ntryh(j) + | ^ +note: 'ntry' was declared here Compiling dradbg.F... dradb5.F:71:44: @@ -87309,6 +87322,7 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradbg.F... Compiling dradf2.F... +Compiling sradf2.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -87324,10 +87338,7 @@ 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf2.F... Compiling dradf3.F... -Compiling sradf3.F... -Compiling dradf4.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -87359,118 +87370,120 @@ 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf4.F... -Compiling dradf5.F... -Compiling sradf5.F... -dradf5.F:41:44: +Compiling sradf3.F... +Compiling dradf4.F... +dradf4.F:36:44: - 40 | do i = 1, ((ido - 1)/2) + 35 | do i = 1, ((ido - 1)/2) | 2 - 41 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + 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:42:46: +dradf4.F:37:46: - 40 | do i = 1, ((ido - 1)/2) + 35 | do i = 1, ((ido - 1)/2) | 2 - 41 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - 42 | di2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) + 36 | cr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + 37 | ci2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf5.F:43:44: +dradf4.F:38:44: - 40 | do i = 1, ((ido - 1)/2) + 35 | do i = 1, ((ido - 1)/2) | 2 ...... - 43 | dr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) + 38 | cr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf5.F:44:46: +dradf4.F:39:46: - 40 | do i = 1, ((ido - 1)/2) + 35 | do i = 1, ((ido - 1)/2) | 2 ...... - 44 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) + 39 | ci3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf5.F:45:44: +dradf4.F:40:44: - 40 | do i = 1, ((ido - 1)/2) + 35 | do i = 1, ((ido - 1)/2) | 2 ...... - 45 | dr4 = wa3(i*2-1)*cc(i*2,k,4) + wa3(i*2)*cc(1+i*2,k,4) + 40 | cr4 = wa3(i*2-1)*cc(i*2,k,4) + wa3(i*2)*cc(1+i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf5.F:46:46: +dradf4.F:41:46: - 40 | do i = 1, ((ido - 1)/2) + 35 | do i = 1, ((ido - 1)/2) | 2 ...... - 46 | di4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) + 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:47:44: +Compiling sradf4.F... +Compiling dradf5.F... +Compiling sradf5.F... +Compiling dradfg.F... +dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) | 2 -...... - 47 | dr5 = wa4(i*2-1)*cc(i*2,k,5) + wa4(i*2)*cc(1+i*2,k,5) + 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:48:46: +dradf5.F:42:46: 40 | do i = 1, ((ido - 1)/2) | 2 -...... - 48 | di5 = wa4(i*2-1)*cc(1+i*2,k,5) - wa4(i*2)*cc(i*2,k,5) + 41 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + 42 | di2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf4.F:36:44: +dradf5.F:43:44: - 35 | do i = 1, ((ido - 1)/2) + 40 | do i = 1, ((ido - 1)/2) | 2 - 36 | cr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) +...... + 43 | dr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradfg.F... -dradf4.F:37:46: +dradf5.F:44:46: - 35 | do i = 1, ((ido - 1)/2) + 40 | do i = 1, ((ido - 1)/2) | 2 - 36 | cr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - 37 | ci2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) +...... + 44 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf4.F:38:44: +dradf5.F:45:44: - 35 | do i = 1, ((ido - 1)/2) + 40 | do i = 1, ((ido - 1)/2) | 2 ...... - 38 | cr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) + 45 | dr4 = wa3(i*2-1)*cc(i*2,k,4) + wa3(i*2)*cc(1+i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf4.F:39:46: +dradf5.F:46:46: - 35 | do i = 1, ((ido - 1)/2) + 40 | do i = 1, ((ido - 1)/2) | 2 ...... - 39 | ci3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) + 46 | di4 = 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) -dradf4.F:40:44: +dradf5.F:47:44: - 35 | do i = 1, ((ido - 1)/2) + 40 | do i = 1, ((ido - 1)/2) | 2 ...... - 40 | cr4 = wa3(i*2-1)*cc(i*2,k,4) + wa3(i*2)*cc(1+i*2,k,4) + 47 | dr5 = wa4(i*2-1)*cc(i*2,k,5) + wa4(i*2)*cc(1+i*2,k,5) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf4.F:41:46: +dradf5.F:48:46: - 35 | do i = 1, ((ido - 1)/2) + 40 | do i = 1, ((ido - 1)/2) | 2 ...... - 41 | ci4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) + 48 | di5 = wa4(i*2-1)*cc(1+i*2,k,5) - wa4(i*2)*cc(i*2,k,5) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradfg.F... @@ -87564,14 +87577,12 @@ Compiling ana_esppt.F... Compiling ana_finish.F... Compiling ana_groups.F... -Compiling ana_hbond.F... Compiling ana_index.F... +Compiling ana_hbond.F... Compiling ana_init.F... Compiling ana_inirms.F... Compiling ana_initx.F... Compiling ana_input.F... -Compiling ana_pltgrd.F... -Compiling ana_rama.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -87587,6 +87598,8 @@ 160 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ana_pltgrd.F... +Compiling ana_rama.F... Compiling ana_rdhdr.F... Compiling ana_rdf.F... Compiling ana_rdfram.F... @@ -87600,6 +87613,8 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling ana_rdtop.F... +Compiling ana_report.F... +Compiling ana_rmsdev.F... ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -87607,8 +87622,8 @@ 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ana_report.F... -Compiling ana_rmsdev.F... +Compiling ana_rtdbin.F... +Compiling ana_select.F... ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) @@ -87617,24 +87632,21 @@ 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling ana_rtdbin.F... -Compiling ana_select.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] +Compiling ana_sizref.F... ana_report.F:71:40: 71 | real*8 ctime,ptime,dtime,timi,timf | ^ note: 'timf' was declared here -Compiling ana_sizref.F... Compiling ana_tag.F... Compiling ana_task.F... Compiling ana_torsion.F... Compiling ana_wtfram.F... -Compiling ana_wthdr.F... ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) @@ -87642,8 +87654,10 @@ 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +Compiling ana_wthdr.F... Compiling ana_wrtpdb.F... Compiling ana_wrtxyz.F... +Compiling ana_xaver.F... ana_task.F:1004:72: 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) @@ -87654,7 +87668,6 @@ 1234 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling ana_xaver.F... ana_task.F:1303:72: 1303 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) @@ -87940,8 +87953,8 @@ Compiling cf_finish.F... Compiling cf_forces.F... Compiling cf_forcep.F... -Compiling cf_hopping.F... Compiling cf_induce.F... +Compiling cf_hopping.F... Compiling cf_init.F... Compiling cf_list.F... Compiling cf_main.F... @@ -87959,25 +87972,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling cf_grid.F... Compiling cf_rdtop.F... -Compiling cf_uhop.F... -cf_rdtop.F:356:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_rdtop.F:472:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 472 | call ga_brdcst(mcf_69,iffld,numbi,0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling pme_init.F... -Compiling pme_fft.F... cf_init.F:520:28: 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) @@ -88002,6 +87996,25 @@ 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling cf_uhop.F... +Compiling pme_init.F... +Compiling pme_fft.F... +cf_rdtop.F:356:28: + + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 +...... + 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cf_rdtop.F:472:28: + + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 +...... + 472 | call ga_brdcst(mcf_69,iffld,numbi,0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling pme_grid.F... pme_grid.F:522:49: @@ -88467,14 +88480,6 @@ Compiling diagf.F... Compiling pmlqsp.F... Compiling mxlneq.F... -drdy_nwc_get.F:24:55: - - 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) - | 2 -...... - 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). setpth.F:33:10: 33 | if (u0(ilrg,1)*dir .lt. 0.0d00) then @@ -88485,6 +88490,14 @@ 12 | Integer i,ierr,ilrg | ^ note: 'ilrg' was declared here +drdy_nwc_get.F:24:55: + + 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) + | 2 +...... + 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling pmclqa.F... Compiling path.F... Compiling path2.F... @@ -88495,7 +88508,6 @@ Compiling rsp.F... Compiling pmcube.F... Compiling fdiag.F... -Compiling potsp.F... pmlqa.F:89:72: 89 | t = t - (dels-s)*delt/(slast-s) @@ -88506,13 +88518,14 @@ 25 | Double Precision arg,delt,ft,ftlast,s,slast,sum,t,ts,xnorm | ^ note: 'slast' was declared here +Compiling potsp.F... Compiling projct.F... Compiling pythag.F... Compiling getstr.F... Compiling io.F... Compiling sumout.F... -Compiling wfiles.F... Compiling nwc_gen.F... +Compiling wfiles.F... rsp.F:311:16: 311 | IF (E2(M) .LE. C) GO TO 120 @@ -88639,14 +88652,6 @@ Compiling qmmm_check_forces.F... Compiling qmmm_bq.F... Compiling qmmm_esp.F... -qmmm_main.F:72:54: - - 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). qmmm_lbfgsb.F:112:56: 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) @@ -88660,7 +88665,14 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -Compiling qmmm_cons.F... +qmmm_main.F:72:54: + + 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -88682,23 +88694,6 @@ 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_check_forces.F:100:56: - - 47 | > mt_int,1,nregion)) - | 2 -...... - 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_bq.F:66:34: - - 42 | > mt_dbl,3*n,c)) - | 2 -...... - 66 | > mt_int,1,0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmmm_geom.F... task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -88723,50 +88718,28 @@ 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_bq_data.F... -Compiling task_qmmm_optimize.F... -Compiling task_qmmm_dynamics.F... -Compiling qmmm_output.F... -task_qmmm_energy.F:1051:32: - - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) - | 2 -...... - 1051 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_energy.F:604:54: - - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 -...... - 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -qmmm_esp.F:182:36: - - 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) - | 2 -...... - 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_esp.F:605:34: +qmmm_bq.F:66:34: - 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) - | 2 + 42 | > mt_dbl,3*n,c)) + | 2 ...... - 605 | > mt_dbl,n,dbl_mb(i_epot))) + 66 | > mt_int,1,0)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -qmmm_cons.F:230:28: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling qmmm_cons.F... +Compiling qmmm_geom.F... +Compiling qmmm_bq_data.F... +qmmm_check_forces.F:100:56: - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 + 47 | > mt_int,1,nregion)) + | 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)). + 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling task_qmmm_optimize.F... +Compiling task_qmmm_dynamics.F... +Compiling qmmm_output.F... Compiling mm_utils.F... qmmm_output.F:70:43: @@ -88792,32 +88765,43 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -qmmm_esp.F:316:19: +task_qmmm_energy.F:1051:32: - 316 | if(ofile.and.ga_nodeid().eq.0) then - | ^ -Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:272:19: + 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: - 272 | logical ofile - | ^ -note: 'ofile' was declared here -Compiling qmmm_input.F... + 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 1 +...... + 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +qmmm_esp.F:182:36: + + 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) + | 2 +...... + 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). task_qmmm_dynamics.F:152:21: 152 | logical status | ^ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_cons.F:385:72: - - 385 | log_mb(i_maps+i-1) = flag - | ^ -Warning: 'flag' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_cons.F:338:18: +qmmm_esp.F:605:34: - 338 | logical flag - | ^ -note: 'flag' was declared here + 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) + | 2 +...... + 605 | > mt_dbl,n,dbl_mb(i_epot))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -88842,37 +88826,18 @@ 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_esp.F:436:19: +Compiling qmmm_input.F... +qmmm_esp.F:316:19: - 436 | if(ofile.and.ga_nodeid().eq.0) then + 316 | if(ofile.and.ga_nodeid().eq.0) then | ^ Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:388:19: +qmmm_esp.F:272:19: - 388 | logical ofile + 272 | logical ofile | ^ note: 'ofile' was declared here -qmmm_input.F:550:44: - - 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) - | 1 -...... - 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmmm_input.F:627:28: - - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -...... - 831 | 998 call errquit(pname//'no token found '//token,0, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(8)). -qmmm_input.F:627:72: - - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) +Compiling qmmm_pes.F... qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -88901,6 +88866,27 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmmm_input.F:550:44: + + 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) + | 1 +...... + 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmmm_input.F:627:28: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +...... + 831 | 998 call errquit(pname//'no token found '//token,0, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(8)). +qmmm_input.F:627:72: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +Warning: More actual than formal arguments in procedure call at (1) qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -88941,7 +88927,6 @@ 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] -Compiling qmmm_pes.F... qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -89038,23 +89023,29 @@ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] Compiling qmmm_property.F... -task_qmmm_energy.F:1671:72: - - 1671 | if(nregion.eq.0) return - | ^ -Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_energy.F:1524:6: - - 1524 | function task_qmmm_energy_pes(irtdb) - | ^ -note: '__result_task_qmmm_energy_pes' was declared here -Compiling task_qmmm_fep.F... -Compiling task_qmmm_abc.F... task_qmmm_optimize.F:654:21: 654 | logical status | ^ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +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_esp.F:436:19: + + 436 | if(ofile.and.ga_nodeid().eq.0) then + | ^ +Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_esp.F:388:19: + + 388 | logical ofile + | ^ +note: 'ofile' was declared here qmmm_pes.F:112:28: 104 | + 1,ncycles)) @@ -89063,6 +89054,33 @@ 112 | + 2,rb)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling task_qmmm_fep.F... +task_qmmm_optimize.F:422:72: + + 422 | return + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_optimize.F:365:21: + + 365 | logical status + | ^ +note: 'status' was declared here +qmmm_cons.F:385:72: + + 385 | log_mb(i_maps+i-1) = flag + | ^ +Warning: 'flag' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_cons.F:338:18: + + 338 | logical flag + | ^ +note: 'flag' was declared here +qmmm_pes.F:24:21: + + 24 | logical status + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +Compiling task_qmmm_abc.F... qmmm_geom.F:703:28: 703 | > 0, @@ -89097,21 +89115,6 @@ 1085 | + call errquit('qmmm: Failed to print geometry',0) | 1 Warning: Missing actual argument for argument '_formal_4' at (1) -task_qmmm_optimize.F:422:72: - - 422 | return - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_optimize.F:365:21: - - 365 | logical status - | ^ -note: 'status' was declared here -qmmm_pes.F:24:21: - - 24 | logical status - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] task_qmmm_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) @@ -89144,14 +89147,14 @@ 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_energy.F:1420:72: +task_qmmm_energy.F:1671:72: - 1420 | if(nregion.eq.0) return + 1671 | if(nregion.eq.0) return | ^ Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_energy.F:1273:6: +task_qmmm_energy.F:1524:6: - 1273 | function task_qmmm_energy_pes0(irtdb) + 1524 | function task_qmmm_energy_pes(irtdb) | ^ note: '__result_task_qmmm_energy_pes' was declared here task_qmmm_abc.F:355:34: @@ -89178,6 +89181,16 @@ 295 | call ga_brdcst(msg_qmmm_misc,ostatus, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_energy.F:1420:72: + + 1420 | if(nregion.eq.0) return + | ^ +Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_energy.F:1273:6: + + 1273 | function task_qmmm_energy_pes0(irtdb) + | ^ +note: '__result_task_qmmm_energy_pes' was declared here task_qmmm_abc.F:457:21: 457 | logical ostatus @@ -89278,16 +89291,24 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmd' Compiling qmd_init.F... Compiling qmd_driver.F... -Compiling qmd_main.F... Compiling qmd_input.F... -Compiling qmd_start.F... +Compiling qmd_main.F... Compiling task_qmd.F... +Compiling qmd_start.F... Compiling qmd_nucl_dt2.F... Compiling qmd_nucl_dt.F... -Compiling qmd_gradient.F... Compiling qmd_geom_store.F... +Compiling qmd_gradient.F... Compiling qmd_thermostat.F... Compiling qmd_kinetic.F... +qmd_main.F:109:52: + + 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) + | 2 + 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) + 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) qmd_driver.F:135:55: 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) @@ -89296,22 +89317,6 @@ 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -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_gradient.F:43:51: 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) @@ -89320,15 +89325,6 @@ 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -qmd_main.F:109:52: - - 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) - | 2 - 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) - 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling qmd_write_trj.F... qmd_init.F:86:55: 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -89337,6 +89333,23 @@ 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling qmd_write_trj.F... +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)). Compiling qmd_write_rst.F... Compiling qmd_ran1.F... Compiling qmd_gasdev.F... @@ -89355,9 +89368,11 @@ 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_namd_init.F... Compiling qmd_set_den.F... +Compiling qmd_coords_vels.F... +Compiling qmd_civecs_read.F... qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -89374,15 +89389,14 @@ 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmd_coords_vels.F... -qmd_tddft_enmo.F:70:50: +qmd_namd_input.F:46:52: - 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) - | 1 + 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 ...... - 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)). + 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmd_namd_init.F:72:49: 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -89391,15 +89405,14 @@ 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: +qmd_tddft_enmo.F:70:50: - 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 + 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) + | 1 ...... - 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmd_civecs_read.F... + 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling qmd_property.F... Compiling qmd_ext.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmd' @@ -89419,11 +89432,6 @@ Compiling et_input.F... Compiling et_det.F... Compiling et_2e.F... -Compiling et_movecs_read.F... -Compiling et_vectors_inp.F... -Compiling et_fock.F... -Compiling et_dens_prod.F... -Compiling et_omega2_mult.F... et_input.F:51:60: 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) @@ -89432,14 +89440,6 @@ 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_movecs_read.F:106:43: - - 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status - | 2 -...... - 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 @@ -89448,6 +89448,19 @@ 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)). +Compiling et_movecs_read.F... +Compiling et_vectors_inp.F... +Compiling et_fock.F... +Compiling et_dens_prod.F... +Compiling et_omega2_mult.F... +et_movecs_read.F:106:43: + + 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status + | 2 +...... + 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)). 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 @@ -89465,14 +89478,6 @@ Making all in include make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' -tce_energy_fragment.F:70:56: - - 60 | if (.not.rtdb_get(rtdb,'fragment:dipole',mt_log,1,dipole)) - | 2 -...... - 70 | if (.not.rtdb_get(rtdb,'fragment:radius',mt_dbl,1,radius)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tce_input.F:149:54: 149 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) @@ -89481,6 +89486,14 @@ 1807 | if (.not.rtdb_put(rtdb,'tce:lineresp',mt_log,1,lineresp)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tce_energy_fragment.F:70:56: + + 60 | if (.not.rtdb_get(rtdb,'fragment:dipole',mt_log,1,dipole)) + | 2 +...... + 70 | if (.not.rtdb_get(rtdb,'fragment:radius',mt_dbl,1,radius)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tce_init.F:142:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -89686,15 +89699,14 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' Compiling tce_tile.F... Compiling tce_ao1e.F... -Compiling tce_mo1e.F... Compiling tce_ao2e.F... Compiling tce_filename.F... +Compiling tce_mo1e.F... Compiling createfile.F... Compiling deletefile.F... Compiling reconcilefile.F... Compiling dratoga.F... Compiling gatodra.F... -Compiling gatoeaf.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -89703,6 +89715,11 @@ 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling gatoeaf.F... +Compiling get_block.F... +Compiling put_block.F... +Compiling add_block.F... +Compiling tce_tidy.F... deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -89713,17 +89730,12 @@ 22 | integer i,j | ^ note: 'j' was declared here -Compiling get_block.F... -Compiling put_block.F... -Compiling add_block.F... -Compiling tce_tidy.F... -Compiling sf_test.F... -Compiling hbar.F... get_block.F:21:17: 21 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling sf_test.F... put_block.F:64:72: 64 | filename = filenames(j) @@ -89734,13 +89746,14 @@ 21 | integer i,j | ^ note: 'j' was declared here -Compiling tce_mo2e.F... -Compiling tce_mo1e_offset.F... +Compiling hbar.F... add_block.F:29:17: 29 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_mo2e.F... +Compiling tce_mo1e_offset.F... Compiling tce_mo2e_offset.F... Compiling tce_e_offset.F... Compiling tce_guess_t1.F... @@ -89762,6 +89775,7 @@ Compiling daxpyfile.F... Compiling dscalfile.F... Compiling tce_aod1.F... +Compiling tce_nud1.F... tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a @@ -89772,13 +89786,11 @@ 68 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling tce_nud1.F... Compiling tce_mod1.F... Compiling tce_mod1_offset.F... Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... Compiling tce_mod1_offset_new.F... -Compiling tce_eom_init.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -89787,6 +89799,7 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tce_eom_init.F... Compiling tce_eom_tidy.F... Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... @@ -89801,10 +89814,6 @@ Compiling tce_y1_offset.F... Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' -Making all in diis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling tce_y4_offset.F... Compiling tce_mbpt2.F... Compiling tce_restricted.F... @@ -89817,6 +89826,8 @@ 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... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -89825,8 +89836,6 @@ 58 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_ao2e_cholesky_2d.F... -Compiling tce_ao2e_cholesky_4d.F... Compiling e2_offset_2_offset.F... Compiling get_block_ind.F... Compiling get_block_ind_sf.F... @@ -89950,6 +89959,56 @@ | ^ note: 'size_last' was declared here Compiling tce_restart_triples.F... +tce_mo2e_offset_intorb.F:597:72: + + 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a + | ^ +Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:25: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g1a' was declared here +tce_mo2e_offset_intorb.F:598:72: + + 598 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop + | ^ +Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:29: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g2a' was declared here +tce_mo2e_offset_intorb.F:595:72: + + 595 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop + | ^ +Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:17: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g3a' was declared here +tce_mo2e_offset_intorb.F:596:72: + + 596 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a + | ^ +Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:21: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g4a' was declared here +tce_mo2e_offset_intorb.F:594:72: + + 594 | int_mb(k_a_offset+(length1+1)+ipos)=size_last + | ^ +Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:471:23: + + 471 | INTEGER size_last + | ^ +note: 'size_last' was declared here get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -90010,56 +90069,6 @@ 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -tce_mo2e_offset_intorb.F:597:72: - - 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a - | ^ -Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:25: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^ -note: 'g1a' was declared here -tce_mo2e_offset_intorb.F:598:72: - - 598 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop - | ^ -Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:29: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^ -note: 'g2a' was declared here -tce_mo2e_offset_intorb.F:595:72: - - 595 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop - | ^ -Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:17: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^ -note: 'g3a' was declared here -tce_mo2e_offset_intorb.F:596:72: - - 596 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a - | ^ -Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:21: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^ -note: 'g4a' was declared here -tce_mo2e_offset_intorb.F:594:72: - - 594 | int_mb(k_a_offset+(length1+1)+ipos)=size_last - | ^ -Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:471:23: - - 471 | INTEGER size_last - | ^ -note: 'size_last' was declared here tce_mo2e_zones_4a_disk_ga.F:574:72: 574 | key_end(i)=ibuba @@ -90071,8 +90080,11 @@ | ^ note: 'ibuba' was declared here Compiling tce_restart_quadruples.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling tce_dens_hh_offset.F... -Compiling tce_dens_hp_offset.F... tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -90083,6 +90095,7 @@ 84 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_dens_hp_offset.F... Compiling tce_dens_pp_offset.F... Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... @@ -90109,7 +90122,6 @@ Compiling tce_fock_destroy.F... Compiling tce_multipole_destroy.F... Compiling tce_create_t1.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling tce_create_t2.F... Compiling tce_create_t3.F... Compiling tce_create_t4.F... @@ -90165,8 +90177,15 @@ 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... +tce_tile_new.F:112:50: + + 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tce_ao2e_disk.F... -Compiling tce_mo2e_disk.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -90207,14 +90226,7 @@ 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) -tce_tile_new.F:112:50: - - 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_mo2e_disk.F... Compiling tce_mo2e_disk_2eorb.F... Compiling tce_mo2e_incore_2eorb.F... tce_tile_new.F:451:72: @@ -90229,6 +90241,7 @@ note: 'nblocks_a' was declared here Compiling tce_mo2e_incore_2eorb_split.F... Compiling tce_mo2e_hybrid_2eorb_split.F... +Compiling tce_mo2e_offset_intorb_hybrid.F... tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -90239,8 +90252,8 @@ 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... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -90251,6 +90264,18 @@ 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_2emet3_n5.F:602:72: + + 602 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet3_n5.F:76:34: + + 76 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +Compiling tce_mo2e_2emet4.F... tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -90261,49 +90286,46 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_diis.F... -Compiling tce_mo2e_2emet3_n5.F... -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - 261 | if(size_4af.le.size_max2) then - | ^ + 262 | if(size_4af.le.size_max2) then + | ^ Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:33: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:101:33: 101 | integer size_max1,size_max2,ip_max1,ip_max2 | ^ note: 'size_max2' declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - 261 | if(size_4af.le.size_max2) then - | ^ + 262 | if(size_4af.le.size_max2) then + | ^ Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:41: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:96:41: 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - 262 | if(size_4af.le.size_max2) then - | ^ + 261 | if(size_4af.le.size_max2) then + | ^ Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:101:33: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:33: 101 | integer size_max1,size_max2,ip_max1,ip_max2 | ^ note: 'size_max2' declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - 262 | if(size_4af.le.size_max2) then - | ^ + 261 | if(size_4af.le.size_max2) then + | ^ Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:96:41: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:41: 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling tce_mo2e_2emet4.F... Compiling tce_mo2e_2emet4_n5.F... tce_mo2e_hybrid_2eorb_split.F:262:11: @@ -90325,16 +90347,6 @@ 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -tce_mo2e_2emet3_n5.F:602:72: - - 602 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3_n5.F:76:34: - - 76 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here tce_mo2e_2emet4.F:578:72: 578 | key_end(i)=ibuba @@ -90345,11 +90357,6 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... -Compiling tce_diis_tidy.F... -Compiling get_hash_block_ma.F... -Compiling tce_jacobi_t1.F... tce_mo2e_2emet4_n5.F:578:72: 578 | key_end(i)=ibuba @@ -90360,15 +90367,13 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling get_hash_block_ma.F... Compiling ccsd_energy_loc.F... -Compiling tce_jacobi_t2.F... Compiling cc2_energy.F... Compiling ccsd_lambda.F... Compiling ccsd_lr_alpha.F... -Compiling tce_jacobi_t3.F... Compiling ccsd_qr_beta.F... Compiling tce_dgeev.F... -Compiling tce_schmidt.F... tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -90379,11 +90384,9 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^ note: 'maxwrk' was declared here -Compiling tce_jacobi_t4.F... -Compiling tce_jacobi_l1.F... +Compiling tce_schmidt.F... Compiling tensor_read_write.F... Compiling tce_diis_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_act.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -90400,19 +90403,12 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l3.F... +Compiling tce_mo2e_zones_4a_disk_ga_act.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... Compiling tce_t2a_offset.F... Compiling tce_x2a_offset.F... -Compiling tce_jacobi_l4.F... Compiling new_ga4ind_N5.F... Compiling new4ind_N5_osu.F... -Compiling tce_jacobi_x1.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_x2.F... tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -90423,32 +90419,36 @@ 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 +Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +Compiling tce_eom_xguess.F... new_ga4ind_N5.F:2049:39: 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, | 1 Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) -Compiling tce_jacobi_x3.F... Compiling tce_eom_yguess.F... -Compiling ma_transpose.F... -Compiling tce_jacobi_x4.F... -Compiling tce_jacobi_y1.F... -Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... -tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: +tce_mo2e_zones_4a_disk_ga_N5.F:700:72: - 753 | key_end(i)=ibuba + 700 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: +tce_mo2e_zones_4a_disk_ga_N5.F:86:34: - 91 | integer imaxp12,istart,ibuba,sumx + 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_jacobi_y4.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... +Compiling ma_transpose.F... tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: 738 | key_end(i)=ibuba @@ -90459,18 +90459,32 @@ 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... +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-mpich/src/tce/diis' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -tce_mo2e_zones_4a_disk_ga_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' 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 @@ -90481,7 +90495,6 @@ Making all in diis2 make[4]: Entering 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' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' Compiling tce_diis2.F... Compiling tce_jacobi_tr1.F... Compiling tce_jacobi_tr2.F... @@ -90514,8 +90527,6 @@ Compiling ccsd_2pdm_hhhp_mo.F... Compiling ccsd_2pdm_hhpp_mo.F... Compiling ccsd_2pdm_hphh_mo.F... -Compiling ccsd_2pdm_hphp_mo.F... -Compiling ccsd_2pdm_hppp_mo.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -90532,6 +90543,8 @@ 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_2pdm_hphp_mo.F... +Compiling ccsd_2pdm_hppp_mo.F... Compiling ccsd_2pdm_pphh_mo.F... Compiling ccsd_2pdm_pphp_mo.F... Compiling ccsd_2pdm_pppp_mo.F... @@ -90687,8 +90700,8 @@ Compiling ccsd_1prdm_hp.F... Compiling ccsd_1prdm_ph.F... Compiling ccsd_1prdm_pp.F... -Compiling icsd_t1.F... Compiling icsd_t2.F... +Compiling icsd_t1.F... Compiling ccsd_kernels.F... Compiling ccsd_t2_8.F... Compiling tce_1b_dens_print.F... @@ -90796,28 +90809,17 @@ 32 | integer k_right,l_right | ^ note: 'k_right' declared here -ccsd2_t.F:75:72: +Compiling ccsdt2_q.F... +ccsdt2_q.F:77:72: - 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsd2_t.F:35:21: +ccsdt2_q.F:42:21: - 35 | integer k_right,l_right + 42 | integer k_right,l_right | ^ note: 'k_right' declared here -ccsd2_t.F:80:72: - - 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 ccsdt2_q.F... -Compiling ccsdt2_q_left.F... ccsd2_q.F:58:72: 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -90828,20 +90830,27 @@ 33 | integer k_left,l_left | ^ note: 'k_left' declared here -ccsdt2_q.F:77:72: +Compiling ccsdt2_q_left.F... +ccsd2_t.F:75:72: - 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) + 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:42:21: +ccsd2_t.F:35:21: - 42 | integer k_right,l_right + 35 | integer k_right,l_right | ^ note: 'k_right' declared here -Compiling ccsdt2_q_right.F... -Compiling cr_ccsd_t_D.F... -Compiling cr_ccsd_t_E.F... -Compiling cr_ccsd_t_N.F... +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 ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -90852,6 +90861,10 @@ 43 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling ccsdt2_q_right.F... +Compiling cr_ccsd_t_D.F... +Compiling cr_ccsd_t_E.F... +Compiling cr_ccsd_t_N.F... Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... Compiling m2_dot_m1t1.F... @@ -90872,7 +90885,6 @@ 87 | 1 size_table,dbl_mb(k_triples_table))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_t_6dts.F... cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -90893,6 +90905,7 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here +Compiling ccsd_t_6dts.F... Compiling ccsd_t_singles_l_6dts.F... Compiling ccsd_t_doubles_l_6dts.F... Compiling ccsd_t_dts_kernels_omp.F... @@ -90926,7 +90939,6 @@ Compiling cr_s_m3.F... Compiling cr_eomccsd_t_n2.F... Compiling cr_eomccsd_t_n2_1.F... -Compiling cr_eomccsd_t_n2_1_1.F... cr_eomccsd_t.F:265:72: 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -90947,6 +90959,7 @@ 85 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling cr_eomccsd_t_n2_1_1.F... cr_eomccsd_t_gr.F:143:72: 143 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -91045,8 +91058,8 @@ Compiling cr_eomccsd_t_n2_5_1.F... Compiling offset_cr_eomccsd_t_n2_5_1.F... Compiling cr_eomccsd_t_n2_5_2.F... -Compiling offset_cr_eomccsd_t_n2_5_2_1.F... Compiling cr_eomccsd_t_n2_5_2_1.F... +Compiling offset_cr_eomccsd_t_n2_5_2_1.F... Compiling cr_eomccsd_t_n2_5_2_2.F... Compiling cr_eomccsd_t_n2_5_2_2_1.F... Compiling offset_cr_eomccsd_t_n2_5_2_2_1.F... @@ -91063,8 +91076,8 @@ Compiling cr_eomccsd_t_n2_5_5.F... Compiling cr_eomccsd_t_n2_5_5_1.F... Compiling offset_cr_eomccsd_t_n2_5_5_1.F... -Compiling cr_eomccsd_t_n2_5_5_2.F... Compiling cr_eomccsd_t_n2_5_6.F... +Compiling cr_eomccsd_t_n2_5_5_2.F... Compiling cr_eomccsd_t_n2_6.F... Compiling cr_eomccsd_t_n2_6_1.F... Compiling offset_cr_eomccsd_t_n2_6_1.F... @@ -91618,8 +91631,8 @@ Compiling new_sort4.F... Compiling new_sort6.F... Compiling tce_sort8.F... -Compiling tce_sort1.f... Compiling tce_sortacc8.F... +Compiling tce_sort1.f... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/sort' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/sort' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -91894,8 +91907,8 @@ Compiling OFFSET_ccsdt_t3a_8_5_1.F... Compiling ccsdt_t3a_9.F... Compiling ccsdt_t3a_9_1.F... -Compiling acolo.F... Compiling OFFSET_ccsdt_t3a_9_1.F... +Compiling acolo.F... Compiling acolo_o.F... Compiling acolo_o_1p.F... Compiling acolo_o_2p.F... @@ -91990,8 +92003,8 @@ Compiling ccsdt_lambda1_6_5_2.F... Compiling ccsdt_lambda1_6_6.F... Compiling ccsdt_lambda1_6_7.F... -Compiling ccsdt_lambda1_7.F... Compiling ccsdt_lambda1_7_1.F... +Compiling ccsdt_lambda1_7.F... Compiling OFFSET_ccsdt_lambda1_7_1.F... Compiling ccsdt_lambda1_7_2.F... Compiling ccsdt_lambda1_8.F... @@ -92375,8 +92388,8 @@ Compiling ccsdt_lambda2_23_2_1.F... Compiling OFFSET_ccsdt_lambda2_23_2_1.F... Compiling ccsdt_lambda2_23_2_2.F... -Compiling ccsdt_lambda2_23_3_1.F... Compiling ccsdt_lambda2_23_3.F... +Compiling ccsdt_lambda2_23_3_1.F... Compiling OFFSET_ccsdt_lambda2_23_3_1.F... Compiling ccsdt_lambda2_24.F... Compiling ccsdt_lambda2_24_1.F... @@ -92751,8 +92764,8 @@ 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_7_1.F... Compiling alpha_2_8_8_1_1.F... Compiling alpha_2_8_8_1.F... Compiling alpha_2_8_8.F... @@ -92817,8 +92830,8 @@ Compiling offset_alpha_2_5_14_1_1.F... Compiling offset_alpha_2_5_14_1.F... Compiling offset_alpha_2_5_14_2_1.F... -Compiling offset_alpha_2_5_2_1.F... Compiling offset_alpha_2_5_1.F... +Compiling offset_alpha_2_5_2_1.F... Compiling offset_alpha_2_5_3_1.F... Compiling offset_alpha_2_5_4_1.F... Compiling offset_alpha_2_5_4_2_1.F... @@ -92924,8 +92937,8 @@ Compiling ccsdt_o3.F... Compiling ccsdtq_o1.F... Compiling ccsdtq_o2.F... -Compiling ccsdtq_o4.F... Compiling ccsdtq_o3.F... +Compiling ccsdtq_o4.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/response' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/response' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -92936,8 +92949,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/response' Making all in mrcc make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc' -Compiling tce_mrcc_input.F... Making all in include +Compiling tce_mrcc_input.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' tce_mrcc_input.F:127:55: @@ -92948,7 +92961,6 @@ 127 | if (.not.rtdb_put(rtdb,'mrcc:subsize',mt_int,1,isubsize)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' Compiling tce_mrcc_energy.F... Compiling tce_mrcc_readref.F... Compiling tce_mrcc_calcexcit.F... @@ -92960,18 +92972,6 @@ Compiling create_mr_evl_sorted.F... Compiling pgcreatefile.F... Compiling tce_mrcc_mo2e.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_mrcc_ao2e.F... -Compiling tce_subnxtask.F... -Compiling tce_mrcc_sublock.c... -Compiling eaf_mrcc.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -92993,7 +92993,18 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling tce_t3ac_offset.F... +Compiling tce_mrcc_ao2e.F... +Compiling tce_subnxtask.F... +Compiling tce_mrcc_sublock.c... +tce_mrcc_tile.F:180:50: + + 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 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 eaf_mrcc.F... tce_subnxtask.F:85:72: 85 | end @@ -93004,6 +93015,8 @@ 1 | integer function nxtasksub(nproc,ichunk,p_handle) | ^ note: '__result_nxtasksub' was declared here +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' +Compiling tce_t3ac_offset.F... Compiling tce_t4ac_offset.F... Compiling tce_mrcc_refs_sym.F... Compiling tce_mrcc_force_orben.F... @@ -93013,7 +93026,6 @@ Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... Compiling tce_mrcc_gacp.F... -Compiling tce_mrcc_daxfile.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -93030,21 +93042,22 @@ 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_daxfile.F... Compiling tce_mrcc_diis_tidy.F... Compiling tce_jacobi_sub_t1.F... +Compiling tce_jacobi_sub_t2.F... +Compiling tce_mrcc_c1.F... tce_mrcc_tile.F:671:72: 671 | oatiles(1)=nblocks_a | ^ Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_mrcc_c1_offset.F... tce_mrcc_tile.F:45:23: 45 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling tce_jacobi_sub_t2.F... -Compiling tce_mrcc_c1.F... -Compiling tce_mrcc_c1_offset.F... Compiling tce_mrcc_c2.F... Compiling tce_mrcc_c2_offset.F... Compiling tce_mrcc_mul_1.F... @@ -93088,7 +93101,6 @@ 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' tce_mrcc_heff.F:1621:28: 1621 | IF ((nxt.eq.count).or.(.not.limprovet)) THEN @@ -93099,14 +93111,15 @@ 1506 | INTEGER count | ^ note: 'count' was declared here +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' Compiling mr_ccsd_e.F... Compiling mr_ccsd_t1.F... Compiling mr_ccsd_t2.F... Compiling mr_ccsd_dcl.F... Compiling T2_C2_1.F... Compiling T2_C2.F... -Compiling T2_pg_C2_1.F... Compiling T2_pg_C2.F... +Compiling T2_pg_C2_1.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' @@ -93351,22 +93364,26 @@ 1140 | integer i1, i2, i3 | ^ note: 'i3' was declared here -mm_data.F:574:51: +mm_link.F:365:72: - 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) - | 1 -...... - 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mm_data.F:418:29: + 365 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale + | ^ +Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:297:17: - 289 | call ga_brdcst(msg_smd,e, - | 2 -...... - 418 | call ga_brdcst(msg_smd,g, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) + 297 | integer i_i, i_j + | ^ +note: 'i_i' was declared here +mm_link.F:368:72: + + 368 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale + | ^ +Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:297:22: + + 297 | integer i_i, i_j + | ^ +note: 'i_j' was declared here mm_bond.F:1651:72: 1651 | xij = br(1,i1)-br(1,i2) @@ -93407,6 +93424,42 @@ 1597 | integer i1, i2, i3, i4 | ^ note: 'i4' was declared here +mm_link.F:487:72: + + 487 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale + | ^ +Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:420:17: + + 420 | integer i_i, i_j + | ^ +note: 'i_i' was declared here +mm_link.F:490:72: + + 490 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale + | ^ +Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:420:22: + + 420 | integer i_i, i_j + | ^ +note: 'i_j' was declared here +mm_data.F:574:51: + + 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) + | 1 +...... + 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +mm_data.F:418:29: + + 289 | call ga_brdcst(msg_smd,e, + | 2 +...... + 418 | call ga_brdcst(msg_smd,g, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) mm_bond.F:1258:72: 1258 | xij = br(1,i1) - br(1,i2) @@ -93437,46 +93490,6 @@ 1226 | integer i1, i2, i3 | ^ note: 'i3' was declared here -mm_link.F:365:72: - - 365 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale - | ^ -Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:297:17: - - 297 | integer i_i, i_j - | ^ -note: 'i_i' was declared here -mm_link.F:368:72: - - 368 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale - | ^ -Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:297:22: - - 297 | integer i_i, i_j - | ^ -note: 'i_j' was declared here -mm_link.F:487:72: - - 487 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale - | ^ -Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:420:17: - - 420 | integer i_i, i_j - | ^ -note: 'i_i' was declared here -mm_link.F:490:72: - - 490 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale - | ^ -Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:420:22: - - 420 | integer i_i, i_j - | ^ -note: 'i_j' was declared here mm_link.F:828:72: 828 | rh = rq - (rq-rl)*a @@ -93775,13 +93788,6 @@ 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -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_complex.F:215:41: 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) @@ -93805,6 +93811,13 @@ 89 | if(.not. rtdb_get(rtdb,'dimqm:lfirst',mt_log, 1, lfirst)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +matvecComplex.F:63:62: + + 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 2 + 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dimqm_main.F:191:58: 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) @@ -93831,14 +93844,6 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -dimpar_input.F:265:38: - - 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) - | 2 -...... - 265 | $ mt_int, 1, iexp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dimqm_prep.F:238:33: 235 | $ mt_int, 1, iexp)) @@ -93863,6 +93868,14 @@ 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +dimpar_input.F:265:38: + + 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) + | 2 +...... + 265 | $ mt_int, 1, iexp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling t2.F... Compiling pphilo.F... Compiling dimqm_fldpot.F... @@ -93883,6 +93896,8 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). Compiling dimqm_addop.F... Compiling dimqm_lclfld.F... +Compiling seeded_qmr_real.F... +Compiling qmr_seed_real.F... dimqm_printAtoms.F:39:59: 37 | $ elements)) @@ -93891,11 +93906,26 @@ 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). -Compiling seeded_qmr_real.F... -Compiling qmr_seed_real.F... Compiling seeded_qmr_real_augment.F... Compiling dimqm_tidy.F... +qmr_seed_real.F:188:37: + + 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) + | 2 +...... + 188 | $ mt_dbl, 1,sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling qmr_seed_complex.F... +Compiling seeded_qmr_complex.F... +seeded_qmr_real.F:121:38: + + 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) + | 2 +...... + 121 | $ mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -93952,7 +93982,6 @@ 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) -Compiling seeded_qmr_complex.F... dimqm_lclfld.F:199:21: 81 | call ga_zero(g_dipel_i) @@ -93961,23 +93990,7 @@ 199 | call ga_zero(g_dim_r) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -qmr_seed_real.F:188:37: - - 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) - | 2 -...... - 188 | $ mt_dbl, 1,sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling dimqm_broadcast.F... -seeded_qmr_real.F:121:38: - - 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) - | 2 -...... - 121 | $ mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). seeded_qmr_real_augment.F:130:62: 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) @@ -93994,6 +94007,7 @@ 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling CubicSpline.F... qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -94002,7 +94016,6 @@ 202 | $ mt_dbl, 1, cosn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling CubicSpline.F... qmr_seed_complex.F:263:41: 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) @@ -94011,7 +94024,6 @@ 263 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling dim_fock_xc.F... dimqm_broadcast.F:33:32: 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) @@ -94020,6 +94032,8 @@ 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling dim_fock_xc.F... +Compiling dim_getv.F... seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -94043,13 +94057,11 @@ 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling dim_getv.F... Compiling dim_tabcd.F... Compiling dim_eval_fnl.F... Compiling dim_grid_quadv0.F... Compiling dim_grid_quadv0a.F... Compiling dim_grid_quadv0b.F... -Compiling dimqm_seeding.F... dim_getv.F:107:72: 107 | & time2_xc-time1_xc @@ -94070,8 +94082,9 @@ 78 | double precision time1_xc,time2_xc | ^ note: 'time2_xc' was declared here -Compiling dimqm_rohf.F... +Compiling dimqm_seeding.F... Compiling dimqm_util.F... +Compiling dimqm_rohf.F... Compiling dimqm_addop_uhf.F... dimqm_util.F:73:57: @@ -94223,6 +94236,8 @@ Compiling gw_vxc.F... Compiling gw_donewton.F... Compiling gw_cdgw.F... +Compiling gw_cdgw_buildin.F... +Compiling gw_cdgw_newton.F... gw_defaults.F:29:46: 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. @@ -94231,7 +94246,6 @@ 29 | & rtdb_put(rtdb,'gw:eviter',mt_int,1,4).and. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling gw_cdgw_buildin.F... gw_input.F:64:54: 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) @@ -94272,23 +94286,6 @@ 166 | if (.not. inp_i(nvqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling gw_cdgw_newton.F... -gw_init.F:83:56: - - 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) - | 2 -...... - 83 | if (.not.rtdb_get(pars%rtdb,'dft:energy',mt_dbl,1,pars%escf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gw_init.F:325:34: - - 165 | call int_init(pars%rtdb, 1, cd_bas_han) - | 2 -...... - 325 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling gw_cdgw_graph.F... gw_cdgw_newton.F:87:28: @@ -94307,22 +94304,29 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling gw_analytic.F... Compiling gw_analytic_newton.F... -gw_cdgw_graph.F:200:32: +Compiling gw_analytic_graph.F... +gw_init.F:83:56: - 182 | call ga_brdcst(1038,lvars,2*logs,0) - | 2 + 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) + | 2 ...... - 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 + 83 | if (.not.rtdb_get(pars%rtdb,'dft:energy',mt_dbl,1,pars%escf)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling gw_analytic_graph.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/gwmol' -gw_analytic_graph.F:141:32: +gw_init.F:325:34: - 128 | call ga_brdcst(1038,converged,logs,0) + 165 | call int_init(pars%rtdb, 1, cd_bas_han) + | 2 +...... + 325 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +gw_cdgw_graph.F:200:32: + + 182 | call ga_brdcst(1038,lvars,2*logs,0) | 2 ...... - 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) + 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: @@ -94340,6 +94344,15 @@ 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)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/gwmol' +gw_analytic_graph.F:141:32: + + 128 | call ga_brdcst(1038,converged,logs,0) + | 2 +...... + 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_cdgw_graph.F:326:72: 326 | $ resmat(1:npoints,iqp) ),dim=1)) @@ -94375,7 +94388,6 @@ Compiling gw_cdgw_buildiw.F... Compiling gw_cdgw_buildin_graph.F... Compiling gw_cdgw_buildpi.F... -Compiling gw_cdgw_buildrn_minres.F... gw_minres.F:96:46: 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) @@ -94404,6 +94416,7 @@ 344 | call ga_brdcst(1038,x,ma_sizeof(mt_dbl,n,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling gw_cdgw_buildrn_minres.F... gw_cdgw_buildrn_minres.F:207:28: 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) @@ -94495,14 +94508,14 @@ Compiling ysyevd.F... Compiling yger.F... Compiling yrot.F... -Compiling ylaset.F... Compiling yswap.F... +Compiling ylaset.F... Compiling ygebak.F... Compiling ygebal.F... Compiling ynrm2.F... Compiling ylacpy.F... -Compiling ylange.F... Compiling ylascl.F... +Compiling ylange.F... Compiling ytrevc.F... Compiling yhseqr.F... Compiling yorghr.F... @@ -98184,7 +98197,7 @@ 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.3419913 +Could not open file: tce_mrcc_sublock.F.922194 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 @@ -99116,7 +99129,7 @@ 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 ... [0] ARMCI Warning: Freed 1 leaked allocations + verifying output ... R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/tce_ccsd_t_h2o/tce_ccsd_t_h2o @@ -99280,15 +99293,14 @@ debian/rules override_dh_gencontrol make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.3' dh_gencontrol -- -Vnwchem:Depends="nwchem-openmpi | nwchem-mpich | nwchem-openmpi" -libfakeroot internal error: payload not recognized! make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.3' dh_md5sums dh_builddeb -dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.3-7_arm64.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_arm64.deb'. +dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.3-7_arm64.deb'. dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-7_all.deb'. dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.3-7_arm64.deb'. +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_arm64.deb'. dpkg-genbuildinfo --build=binary -O../nwchem_7.2.3-7_arm64.buildinfo dpkg-genchanges --build=binary -O../nwchem_7.2.3-7_arm64.changes @@ -99297,12 +99309,14 @@ 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/638603/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/638603/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/3710333 and its subdirectories -I: Current time: Wed Jan 1 22:17:21 -12 2025 -I: pbuilder-time-stamp: 1735813041 +I: removing directory /srv/workspace/pbuilder/638603 and its subdirectories +I: Current time: Thu Feb 5 11:19:18 +14 2026 +I: pbuilder-time-stamp: 1770239958