Diff of the two buildlogs: -- --- b1/build.log 2025-09-01 20:03:28.436827572 +0000 +++ b2/build.log 2025-09-01 22:55:14.765030181 +0000 @@ -1,20 +1,8 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sun Oct 4 11:59:04 -12 2026 -I: pbuilder-time-stamp: 1791158344 +I: Current time: Tue Sep 2 10:03:33 +14 2025 +I: pbuilder-time-stamp: 1756757013 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/forky-reproducible-base.tgz] -tar: ./dev/shm: time stamp 2027-11-06 16:52:04 is 34404779.146696763 s in the future -tar: ./etc/hosts: time stamp 2027-11-06 16:52:04 is 34404779.143861332 s in the future -tar: ./etc/resolv.conf: time stamp 2027-11-06 16:52:04 is 34404779.143793034 s in the future -tar: ./etc/mailname: time stamp 2027-11-06 16:52:04 is 34404779.141971844 s in the future -tar: ./etc/hostname: time stamp 2027-11-06 16:52:04 is 34404779.140774252 s in the future -tar: ./tmp: time stamp 2027-11-06 16:52:08 is 34404783.135948873 s in the future -tar: ./var/lib/apt/lists/partial: time stamp 2027-11-06 16:52:05 is 34404773.476236795 s in the future -tar: ./var/cache/apt: time stamp 2027-11-06 16:52:08 is 34404776.435446196 s in the future -tar: ./run/shm: time stamp 2027-11-06 16:52:04 is 34404772.425260814 s in the future -tar: ./run: time stamp 2027-11-06 16:52:04 is 34404772.295805492 s in the future -tar: ./etc: time stamp 2027-11-06 16:52:04 is 34404772.295691619 s in the future -tar: ./dev: time stamp 2027-11-06 16:52:04 is 34404772.295662081 s in the future I: copying local configuration W: --override-config is not set; not updating apt.conf Read the manpage for details. I: mounting /proc filesystem @@ -42,53 +30,85 @@ 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/4141294/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1687586/tmp/hooks/D01_modify_environment starting +debug: Running on ionos11-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Sep 1 20:05 /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/1687586/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1687586/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' - DISTRIBUTION='forky' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=40 ' + DIRSTACK=() + DISTRIBUTION=forky + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='e57c61381e574c59810ea6e401723e0b' - 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='4141294' - PS1='# ' - PS2='> ' + INVOCATION_ID=65d716c826b3401aa55657a43182d4f6 + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=1687586 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.BfQxaimn/pbuilderrc_MKgn --distribution forky --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/forky-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.BfQxaimn/b1 --logfile b1/build.log nwchem_7.2.3-10.dsc' - SUDO_GID='110' - SUDO_HOME='/var/lib/jenkins' - SUDO_UID='105' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://213.165.73.152:3128' + 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.BfQxaimn/pbuilderrc_rS0X --distribution forky --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/forky-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.BfQxaimn/b2 --logfile b2/build.log nwchem_7.2.3-10.dsc' + SUDO_GID=111 + SUDO_HOME=/var/lib/jenkins + SUDO_UID=106 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://46.16.76.132:3128 I: uname -a - Linux ionos5-amd64 6.12.41+deb13-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.41-1 (2025-08-12) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.12.41+deb13-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.41-1 (2025-08-12) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Aug 10 2025 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/4141294/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Aug 10 12:30 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/1687586/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -306,7 +326,7 @@ Get: 144 http://deb.debian.org/debian forky/main amd64 python3.13-dev amd64 3.13.7-1 [504 kB] Get: 145 http://deb.debian.org/debian forky/main amd64 python3-dev amd64 3.13.5-1 [26.1 kB] Get: 146 http://deb.debian.org/debian forky/main amd64 libscalapack-mpich-dev amd64 2.2.2-1 [11.1 kB] -Fetched 150 MB in 12s (12.3 MB/s) +Fetched 150 MB in 9s (16.5 MB/s) Preconfiguring packages ... Selecting previously unselected package libexpat1:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19897 files and directories currently installed.) @@ -785,8 +805,8 @@ Setting up tzdata (2025b-5) ... Current default time zone: 'Etc/UTC' -Local time is now: Mon Oct 5 00:02:13 UTC 2026. -Universal Time is now: Mon Oct 5 00:02:13 UTC 2026. +Local time is now: Mon Sep 1 20:08:36 UTC 2025. +Universal Time is now: Mon Sep 1 20:08:36 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20240727.1) ... @@ -935,7 +955,11 @@ fakeroot is already the newest version (1.37.1.2-1). 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_7.2.3-10_source.changes +I: user script /srv/workspace/pbuilder/1687586/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for forky +I: user script /srv/workspace/pbuilder/1687586/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_7.2.3-10_source.changes dpkg-buildpackage: info: source package nwchem dpkg-buildpackage: info: source version 7.2.3-10 dpkg-buildpackage: info: source distribution unstable @@ -948,7 +972,7 @@ make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.3' rm -rf /build/reproducible-path/nwchem-7.2.3/pristine-src /build/reproducible-path/nwchem-7.2.3/build-mpich /build/reproducible-path/nwchem-7.2.3/build-openmpi dh_testdir -(cd /build/reproducible-path/nwchem-7.2.3/src && make -j 42 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/src && make -j 40 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src' ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** make -C config -f make_nwchem_config NWCHEM_MODULES=""pnnl"" @@ -962,11 +986,7 @@ 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 @@ -976,13 +996,17 @@ echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG 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 +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 (\""$module"\")" >> ../util/util_module_avail.F ; \ + done +cat util_module_avail_F.end >> ../util/util_module_avail.F make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/config' ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src' @@ -9114,7 +9138,7 @@ rm -f util/util_version.F rm -f mpi_include.txt ga_cppflags.txt ga_ldflags.txt ga_use_scalapack.txt oblas_ompcheck_done.txt make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src' -(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 42 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 40 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc' Making realclean in prog make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc/prog' @@ -9183,17 +9207,17 @@ export GA_INCLUDE_PATH=/usr; \ export LIBDIR=${NWCHEM_TOP}/lib/LINUX64; \ mkdir -p ${NWCHEM_TOP}/bin/${NWCHEM_TARGET}; \ - (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 42 nwchem_config); \ + (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 40 nwchem_config); \ if [ "x64" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 42 64_to_32) ; \ + (cd ${NWCHEM_TOP}/src && make -j 40 64_to_32) ; \ find ${NWCHEM_TOP}/src -name include_stamp | xargs rm -f; \ find ${NWCHEM_TOP}/src -name dependencies | xargs rm -f; \ fi; \ - (cd ${NWCHEM_TOP}/src && make -j 42); \ - (cd ${NWCHEM_TOP}/src/util && make -j 42); \ - (cd ${NWCHEM_TOP}/src && make -j 42 link); \ + (cd ${NWCHEM_TOP}/src && make -j 40); \ + (cd ${NWCHEM_TOP}/src/util && make -j 40); \ + (cd ${NWCHEM_TOP}/src && make -j 40 link); \ if [ "x64" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 42 32_to_64); \ + (cd ${NWCHEM_TOP}/src && make -j 40 32_to_64); \ fi; \ cp ${NWCHEM_TOP}/bin/LINUX64/nwchem ${NWCHEM_TOP}/bin/LINUX64/nwchem.${mpi_flavor}; \ done @@ -9215,14 +9239,14 @@ 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.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h -echo The following subdirectories are built: >> NWCHEM_CONFIG cat util_module_avail_F.end >> ../util/util_module_avail.F +echo The following subdirectories are built: >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h @@ -9245,25 +9269,25 @@ `hostname` at `date` > nwchem_config.h echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG +echo "# Request modules from user: pnnl" >> nwchem_config.h cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h +echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h +echo "CONFIG_LIBS = " >> nwchem_config.h for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +echo The following subdirectories are built: >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo "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 +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 -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG @@ -10768,9 +10792,9 @@ Compiling bas_input.F... Compiling bas_contrib.F... Compiling bas_checksum.F... -Compiling basisP.F... Compiling bas_blas.F... Compiling bas_blasP.F... +Compiling basisP.F... Compiling bas_vec_info.F... bas_checksum.F:45:43: @@ -10814,8 +10838,8 @@ Compiling geom_numcore.F... Compiling geom_checksum.F... Compiling geom_print_ecce.F... -Compiling geom_freeze.F... Compiling geom_fragment.F... +Compiling geom_freeze.F... Compiling geom_getsym.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/geom' geom_freeze.F:54:49: @@ -10842,7 +10866,6 @@ 112 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling geom_hnd.F... geom_input.F:361:57: 249 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) @@ -10859,6 +10882,7 @@ 746 | D dont_verifygeom)) dont_verifygeom=.false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling geom_hnd.F... geom.F:1106:11: 1102 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) @@ -11012,8 +11036,8 @@ Making all in hdbm make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' -Compiling rtdb_f2c.c... 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... @@ -11048,8 +11072,8 @@ rtdb.h:166:42: note: previously declared as an array 'char[36]' 166 | extern int rtdb_seq_getfname(const int, char [36]); | ^~~~~~~~~ -Compiling hdbm.c... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb' +Compiling hdbm.c... make[5]: Leaving 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' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.lock @@ -11088,22 +11112,6 @@ Compiling task_ncc.F... Compiling task_rfcf.F... Compiling task_gwmol.F... -task_dntmc.F:77:61: - - 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_dynamics.F:94:61: - - 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_rfcf.F:117:61: 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11112,14 +11120,14 @@ 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_et.F:46:57: +task_dntmc.F:77:61: - 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) - | 2 + 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 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)). + 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_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11144,14 +11152,46 @@ 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task.F:180:50: +task_et.F:46:57: - 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) - | 1 + 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) + | 2 ...... - 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). + 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_freq.F:131:58: + + 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 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_dynamics.F:94:61: + + 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_hessian.F:246:53: + + 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) + | 2 +...... + 246 | if (.not.rtdb_get(rtdb,'xtb:verb',mt_int,1,verb)) verb=1 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_hessian.F:247:53: + + 184 | if (.not. rtdb_put(rtdb,'bsse',mt_log,1,.false.)) + | 2 +...... + 247 | if (.not.rtdb_put(rtdb,'xtb:verb',mt_int,1,0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_gradient.F:560:50: 320 | $ numerical)) numerical = .false. @@ -11168,30 +11208,6 @@ 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_vscf.F:98:52: - - 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) - | 2 -...... - 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_vscf.F:156:58: - - 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_freq.F:131:58: - - 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -11232,22 +11248,30 @@ 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -task_hessian.F:246:53: +task.F:180:50: - 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) - | 2 + 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) + | 1 ...... - 246 | if (.not.rtdb_get(rtdb,'xtb:verb',mt_int,1,verb)) verb=1 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_hessian.F:247:53: + 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +task_vscf.F:98:52: - 184 | if (.not. rtdb_put(rtdb,'bsse',mt_log,1,.false.)) - | 2 + 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) + | 2 ...... - 247 | if (.not.rtdb_put(rtdb,'xtb:verb',mt_int,1,0)) - | 1 + 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_vscf.F:156:58: + + 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -11354,12 +11378,12 @@ Compiling sym_pr_ctab.F... Compiling sym_inv_op.F... Compiling sym_mo_adapt.F... -Compiling wrcell.F... Compiling sym_g_sym.F... -Compiling dctr.f... +Compiling wrcell.F... Compiling sym_irrepname.F... Compiling sym_abelian.F... Compiling sym_mol.F... +Compiling dctr.f... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/symmetry' gensym_extra.F:59:10: @@ -11400,9 +11424,9 @@ Compiling util_flush.F... Compiling util_sgroup.F... Compiling util_host.c... -Compiling util_date.c... -Compiling input_echo.F... Compiling util_transpose.F... +Compiling input_echo.F... +Compiling util_date.c... Compiling ga_iter_diag.F... Compiling ga_maxelt.F... Compiling nga_idamax.F... @@ -11423,8 +11447,8 @@ Compiling util_pname.F... Compiling sread.F... Compiling swrite.F... -Compiling banner.f... cp util_v_stub.F util_version.F +Compiling banner.f... Compiling util_print.F... Compiling util_module_avail.F... Compiling util_nwchem_version.F... @@ -11433,9 +11457,6 @@ Compiling util_nwchem_srcdir.F... Compiling utilc_nwchem_srcdir.c... Compiling mk_fit_xf.F... -Compiling ma_solve.F... -Compiling int_2c_ga.F... -Compiling ga_local_mdot.F... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -11444,21 +11465,7 @@ 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -Compiling util_cpusec.F... -Compiling util_wallsec.F... -ga_ran_fill.F:40:53: - - 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) - | 2 -...... - 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling gather.f... -Compiling scatter.f... -Compiling ga_trace_dg.F... -Compiling lcopy.f... -Compiling util_legal.F... +Compiling int_2c_ga.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -11467,9 +11474,6 @@ 35 | if (ls .gt. 0) call ga_brdcst(type, c, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_file_name.F... -Compiling util_io_unit.F... -Compiling util_speak.c... 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'); @@ -11477,10 +11481,30 @@ fortchar.c:106:10: note: while referencing 'cstring' 106 | char cstring[FC_MAXLEN]; | ^~~~~~~ +Compiling ma_solve.F... +Compiling ga_local_mdot.F... +Compiling util_cpusec.F... +Compiling util_wallsec.F... +Compiling gather.f... +Compiling scatter.f... +Compiling ga_trace_dg.F... +Compiling lcopy.f... +Compiling util_legal.F... +Compiling util_file_name.F... +Compiling util_io_unit.F... +Compiling util_speak.c... +Compiling util_rtdb_speak.F... Compiling util_file_copy.c... Compiling util_file_unlink.c... -Compiling util_rtdb_speak.F... Compiling util_system.c... +ga_ran_fill.F:40:53: + + 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) + | 2 +...... + 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling util_sleep.c... Compiling util_rtdb_state.F... Compiling ecce_print.c... @@ -11500,8 +11524,6 @@ Compiling corr_mk_ref.F... Compiling nw_inp_from_file.F... Compiling bgj.F... -Compiling movecs_ecce.F... -Compiling get_density.F... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) @@ -11510,22 +11532,24 @@ 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling moeig_read.F... -Compiling util_debug.c... -Compiling util_erf.F... -Compiling util_cflush.c... -Compiling util_ascii_plot.F... util_file_copy.c: In function 'util_file_parallel_copy': +Compiling movecs_ecce.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; | ^~~~~~ +Compiling get_density.F... 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 moeig_read.F... +Compiling util_debug.c... +Compiling util_erf.F... +Compiling util_cflush.c... +Compiling util_ascii_plot.F... Compiling util_length_scale.F... -Compiling ga_it2.F... Compiling ga_lkain_ext.F... Compiling ma_print.F... +Compiling ga_it2.F... Compiling freeze_input.F... Compiling ga_extra.F... Compiling util_test.F... @@ -11536,6 +11560,10 @@ Compiling util_perf_test.F... Compiling util_test_lu.F... Compiling util_test_eig.F... +Compiling util_dra_test.F... +Compiling util_eaf_test.F... +Compiling util_sf_test.F... +Compiling ga_lkain_2cpl3.F... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -11544,15 +11572,10 @@ 122 | call ecce_print1(csym, mt_int, sym, nmo) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_eaf_test.F... -Compiling util_dra_test.F... -Compiling ga_lkain_2cpl3.F... -Compiling util_sf_test.F... Compiling util_io.F... Compiling util_xyz.F... Compiling util_ma.F... Compiling util_mpinap.c... -Compiling ga_lkain_2cpl3_ext.F... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -11561,12 +11584,16 @@ 83 | if(.not. rtdb_put(rtdb, key, mt_int, 1, num_elem)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ga_lkain_2cpl3_ext.F... Compiling util_dgeev.F... -Compiling util_nwsort.F... -Compiling util_mygabcast.c... -Compiling util_getppn.c... -Compiling util_units.F... -Compiling util_align.F... +corr_mk_ref.F:384:14: + + 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 384 | $ NFrzVir) ) Then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -11575,14 +11602,11 @@ 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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_nwsort.F... +Compiling util_mygabcast.c... +Compiling util_getppn.c... +Compiling util_units.F... +Compiling util_align.F... util_sgroup.F:168:54: 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) @@ -11592,34 +11616,19 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling util_intrsc2008.F... -./util_scalapack_info.bash -corr_mk_ref.F:384:14: +bgj.F:399:60: - 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 + 69 | & 1, itype)) then + | 2 ...... - 384 | $ NFrzVir) ) Then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). + 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_fadvise.c... +./util_scalapack_info.bash Compiling nwmolden.F... -Compiling ao_1prdm_read.F... Compiling ga_conjg.F... -Compiling ao_1prdm_write.F... -Compiling util_poltensor.F... -Compiling util_strips.F... -Compiling util_mygop.F... -Compiling util_isnan.c... -Compiling util_blasthreads.F... -Compiling util_scalapack.F... -Compiling util_gpu_affinity.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 ao_1prdm_read.F... util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) @@ -11644,41 +11653,49 @@ 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 linux_printaff.c... -Compiling linux_setfpucw.c... -util_eaf_test.F:371:30: +Compiling ao_1prdm_write.F... +Compiling util_strips.F... +Compiling util_poltensor.F... +Compiling util_mygop.F... +Compiling util_isnan.c... +Compiling util_blasthreads.F... +Compiling util_gpu_affinity.F... +util_md.F:118:37: - 190 | $ DMAP(iter), - | 2 + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 ...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:371:38: + 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) +util_md.F:184:37: - 191 | $ buf(1), buf_sz)) - | 2 + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 ...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -util_eaf_test.F:387:29: + 184 | 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) +util_md.F:257:37: - 219 | $ DMAP(iter), - | 2 + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 ...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:387:37: + 257 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling util_scalapack.F... +util_md.F:323:37: - 220 | $ buf2(1), buf_sz)) - | 2 + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 ...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) + 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling util_norm2.F... +Compiling util_dgedi.F... +Compiling util_dpofa.F... ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -11711,42 +11728,43 @@ 1301 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Making all in md5 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' -Compiling util_version.F... -util_md.F:118:37: +Compiling linux_cpu.c... +Compiling linux_shift.F... +Compiling linux_random.c... +Compiling erfc.c... +util_eaf_test.F:371:30: - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 + 190 | $ DMAP(iter), + | 2 ...... - 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) -util_md.F:184:37: + 371 | ierr = eaf_write(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_eaf_test.F:371:38: - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 + 191 | $ buf(1), buf_sz)) + | 2 ...... - 184 | 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) -util_md.F:257:37: + 371 | ierr = eaf_write(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +util_eaf_test.F:387:29: - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 + 219 | $ DMAP(iter), + | 2 ...... - 257 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -util_md.F:323:37: + 387 | ierr = eaf_read(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_eaf_test.F:387:37: - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 + 220 | $ buf2(1), buf_sz)) + | 2 ...... - 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') + 387 | ierr = eaf_read(fd, offset, buf, nwrite) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling util_scalapack_info.F... +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling linux_printaff.c... ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then @@ -11757,6 +11775,7 @@ 602 | logical debug1 | ^ note: 'debug1' was declared here +Compiling linux_setfpucw.c... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -11821,6 +11840,7 @@ 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Making all in md5 ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -11917,6 +11937,10 @@ 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)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +Compiling util_version.F... +Compiling util_scalapack_info.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -11991,12 +12015,64 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). Compiling md5wrap.c... Compiling md5.c... +/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include > dependencies md5wrap.c:116:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] 116 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) | ^~~~~~~~~~~~~~~~~~~~~~ -/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include > dependencies +ga_lkain_2cpl3_ext.F:5289:72: + + 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') + | 1 +Warning: Missing actual argument for argument '_formal_8' at (1) +ga_lkain_2cpl3_ext.F:5297:72: + + 5297 | call errquit('getdiffs_Az1z1: failed nsub lt 6') + | 1 +Warning: Missing actual argument for argument '_formal_8' at (1) +ga_lkain_2cpl3_ext.F:2495:44: + + 2495 | call ga_get(g_xr1,1,n2,ivec,ivec,dbl_mb(k_x),1) + | 1 +...... + 5811 | call ga_get(g_b,i,i,1,nvec,dcpl_mb(k_z),1) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +ga_lkain_2cpl3_ext.F:2363:53: + + 2363 | call ga_put(g_Ax1,idat ,idat ,ivec1,ivec1,val_re,1) + | 1 +...... + 6197 | call ga_put(g_a,i,i,j,j,number,1) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +ga_lkain_2cpl3_ext.F:6128:27: + + 5698 | call ga_add_patch(one_cmplx,g_zr1,1,n1,1,nvec, + | 2 +...... + 6128 | call ga_add_patch(one,g_xr1 ,m1,m2,1,nvec, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +ga_lkain_2cpl3_ext.F:6129:27: + + 5699 | $ one_cmplx,g_z1 ,1,n1,p1,p2, + | 2 +...... + 6129 | $ one,g_x(ipm),1 ,n ,1,nvec, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +ga_lkain_2cpl3_ext.F:123:34: + + 107 | & converge_precond)) + | 2 +...... + 123 | & acc)) acc = 1d-4*tol + | 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/util/md5' +Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.lock Compiling ga_matpow.F... +ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o md5.o Compiling util_pack.F... Compiling dabssum.F... Compiling dabsmax.F... @@ -12004,8 +12080,6 @@ Compiling ifill.f... Compiling mabyte_fill.F... Compiling zfill.f... -Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o md5.o Compiling ga_it_lsolve.F... Compiling ga_it_orth.F... Compiling ga_orthog.F... @@ -12020,7 +12094,6 @@ Compiling nxtask.F... Compiling util_mirror.F... Compiling ga_copy_dz.F... -Compiling dgami.f... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -12029,6 +12102,7 @@ 134 | call ifill(ndo, 0, unpacked(i2-base), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). +Compiling dgami.f... Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... Compiling util_sillysort.F... @@ -12037,10 +12111,24 @@ Compiling dsum.f... Compiling dgefa.f... Compiling zsum.f... +ga_it_lsolve.F:235:72: + + 235 | convg_ratio = rnorm/rnorm_prev + | ^ +Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] +ga_it_lsolve.F:77:40: + + 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio + | ^ +note: 'rnorm_prev' was declared here util_talker.c: In function 'util_talker_': util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] 23 | int sock = 0, valread; | ^~~~~~~ +echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a +/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' nxtask.F:125:72: 125 | end @@ -12052,20 +12140,6 @@ | ^ note: '__result_nxtask0' was declared here nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' -ga_it_lsolve.F:235:72: - - 235 | convg_ratio = rnorm/rnorm_prev - | ^ -Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] -ga_it_lsolve.F:77:40: - - 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio - | ^ -note: 'rnorm_prev' was declared here util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -12074,56 +12148,6 @@ 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ga_lkain_2cpl3_ext.F:5289:72: - - 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) -ga_lkain_2cpl3_ext.F:5297:72: - - 5297 | call errquit('getdiffs_Az1z1: failed nsub lt 6') - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) -ga_lkain_2cpl3_ext.F:2495:44: - - 2495 | call ga_get(g_xr1,1,n2,ivec,ivec,dbl_mb(k_x),1) - | 1 -...... - 5811 | call ga_get(g_b,i,i,1,nvec,dcpl_mb(k_z),1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:2363:53: - - 2363 | call ga_put(g_Ax1,idat ,idat ,ivec1,ivec1,val_re,1) - | 1 -...... - 6197 | call ga_put(g_a,i,i,j,j,number,1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:6128:27: - - 5698 | call ga_add_patch(one_cmplx,g_zr1,1,n1,1,nvec, - | 2 -...... - 6128 | call ga_add_patch(one,g_xr1 ,m1,m2,1,nvec, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:6129:27: - - 5699 | $ one_cmplx,g_z1 ,1,n1,p1,p2, - | 2 -...... - 6129 | $ one,g_x(ipm),1 ,n ,1,nvec, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_lkain_2cpl3_ext.F:123:34: - - 107 | & converge_precond)) - | 2 -...... - 123 | & acc)) acc = 1d-4*tol - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dgami.f:351:72: 351 | DCSEVL = 0.5D0*(B0-B2) @@ -12228,7 +12252,6 @@ Compiling pdspevx.c... Compiling pdspgv_c.c... Compiling pdspgvx.c... -Compiling pdsptri.c... 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); @@ -12242,12 +12265,11 @@ | | | | int Integer {aka long int} | %ld -de_sym.c: In function 'un_load': -de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] - 250 | Integer indx, jndx, j, k, icount; - | ^~~~~~ -Compiling peigs_cmod.f... ci_entry.c: In function 'ci_entry_': +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:231:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 231 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); | ~^ ~~~ @@ -12261,22 +12283,22 @@ | int Integer {aka long int} | %ld ci_entry.c: In function 'ci_size_': -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:321:20: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); | ~^ ~~~ | | | | int Integer {aka long int} | %ld +de_sym.c: In function 'un_load': ci_entry.c:321:56: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); | ~^ ~~~ | | | | int Integer {aka long int} | %ld +de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] + 250 | Integer indx, jndx, j, k, icount; + | ^~~~~~ ci_entry.c: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_()); | ~^ ~~~~~~~~~ @@ -12290,43 +12312,12 @@ | int Integer {aka long int} | %ld ci_entry.c: In function 'fil_mapvec_': -b_ortho.c: In function 'b_ortho': 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_()); | ~^ ~~~~~~~~~ | | | | int Integer {aka long int} | %ld -b_ortho.c:190:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -b_ortho.c:190:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -b_ortho.c:190:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} ci_entry.c:397:19: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 397 | printf("me = %d fil_mapvec_ \n", *me); | ~^ ~~~ @@ -12369,16 +12360,43 @@ | | | | int Integer {aka long int} | %ld -mapdif1.c: In function 'mapdif1_': -mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 79 | Integer me; - | ^~ ci_entry.c:414:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 414 | printf("fil_mapvec_ %d \n", i); | ~^ ~ | | | | int Integer {aka long int} | %ld +b_ortho.c: In function 'b_ortho': +b_ortho.c:190:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +b_ortho.c:190:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +b_ortho.c:190:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} ci_entry.c:418:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 418 | printf(" Peigs: fil_mapvec_ node %d : Mapping problem\n", *me); | ~^ ~~~ @@ -12409,72 +12427,62 @@ | | | | int Integer {aka long int} | %ld -pstein5.c: In function 'pstein5': -pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 233 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} ci_entry.c:433:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 433 | printf(" Peigs: fil_mapvec_ node %d : 4th argument error. \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 233 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} ci_entry.c:435:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 435 | printf("fil_mapvec_ %d \n", i); | ~^ ~ | | | | int Integer {aka long int} | %ld +mapdif.c: In function 'mapdif_': +mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 77 | Integer me; + | ^~ ci_entry.c:444:23: warning: the comparison will always evaluate as 'false' for the pointer operand in 'mapvec + (sizetype)((long unsigned int)k * 8)' must not be NULL [-Waddress] 444 | if ( mapvec + k == NULL ) { | ^~ -pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 300 | printf( " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 301 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pstein5.c:300:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 300 | printf( " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 301 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} +clustrxx4.c: In function 'clustrinv4_': +clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 84 | DoublePrecision eps; + | ^~~ +clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~ +clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~~~ ci_entry.c:446:44: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 446 | printf(" Peigs: fil_mapvec_ node %d : 4th argument error. \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld +ci_entry.c:447:30: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 447 | printf("fil_mapvec_ %d \n", i); + | ~^ ~ + | | | + | int Integer {aka long int} + | %ld +mapdif1.c: In function 'mapdif1_': +mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 79 | Integer me; + | ^~ +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; + | ^~~~ pscale.c: In function 'pscale_': pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] 232 | nproc, msize, maxinfo; | ^~~~~~~ +choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~~~ pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 232 | nproc, msize, maxinfo; | ^~~~~ @@ -12484,70 +12492,6 @@ pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 231 | Integer il, linfo, me, | ^~~~~ -ci_entry.c:447:30: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 447 | printf("fil_mapvec_ %d \n", i); - | ~^ ~ - | | | - | 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; - | ^~~~~~ -pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~ - | | - | Integer {aka long int} -pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~~~~ - | | - | Integer {aka long int} -pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~~~~~~ - | | - | Integer {aka long int} -mapdif.c: In function 'mapdif_': -mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 77 | Integer me; - | ^~ -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 -mgscs.c: In function 'mgscs': 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); @@ -12555,19 +12499,13 @@ | | | | int Integer {aka long int} | %ld -mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +peigs_dlasq1.c: In function 'peigs_dlasq1': memreq.c:197:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 197 | fprintf(stderr, " me = %d error in mapZ in memreq.c \n",me); | ~^ ~~ | | | | int Integer {aka long int} | %ld -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 ); | ~^ ~~~~~ @@ -12589,19 +12527,85 @@ peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 12 | Integer i, j, iii, me, nproc; | ^~~~~ -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; - | ^~~~ +pstein5.c: In function 'pstein5': +memreq_f.c: In function 'fmemreq_': +pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 233 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +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 +pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 233 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +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 +peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] + 39 | fflush(file); + | ^~~~~~~~~~~~ +peigs_dlasq1.c:38:5: note: call to 'fclose' here + 38 | fclose(file); + | ^~~~~~~~~~~~ +pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 300 | printf( " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 301 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +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 +pstein5.c:300:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 300 | printf( " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 301 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +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 memreq.c:109:59: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 109 | Integer nvecsA, nvecsQ, nvecsQ_max, nvecsZ, nvecsZ_max, nvecsB; | ^~~~~~ memreq.c:105:32: warning: variable 'ptr_mxm25' set but not used [-Wunused-but-set-variable] 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; | ^~~~~~~~~ -peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] - 39 | fflush(file); - | ^~~~~~~~~~~~ memreq.c:105:21: warning: variable 'ptr_tred2' set but not used [-Wunused-but-set-variable] 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; | ^~~~~~~~~ @@ -12617,9 +12621,6 @@ memreq.c:103:45: warning: variable 'ptr_clustrf' set but not used [-Wunused-but-set-variable] 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, | ^~~~~~~~~~~ -peigs_dlasq1.c:38:5: note: call to 'fclose' here - 38 | fclose(file); - | ^~~~~~~~~~~~ memreq.c:103:33: warning: variable 'ptr_pstebz' set but not used [-Wunused-but-set-variable] 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, | ^~~~~~~~~~ @@ -12629,39 +12630,67 @@ 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, | ^~~~~~~~~ -exit2.c: In function 'l_exit_': +pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~ + | | + | Integer {aka long int} +mgscs.c: In function 'mgscs': clustrfix.c: In function 'clustrfix_': -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 +pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~ + | | + | Integer {aka long int} +mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); | ~^ ~~~~~~~~~~~~~~~~ | | | | int Integer {aka long int} | %ld -clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld conjug22.c: In function 'lsl_conjugation2': +pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~~~ + | | + | Integer {aka long int} conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; | ^~~~ conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 94 | Integer i, me, nvecsA, nvecsB, linfo, id; | ^~~~~ +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 +clustrxx5.c: In function 'clustrinv5_': +clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] + 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; + | ^~~~ clustrfix.c: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]); | ~^ ~~~~~~~~~~~~~~~~~~ @@ -12686,42 +12715,14 @@ clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] 127 | Integer jblk, nblk; | ^~~~ -exit.c: In function 'g_exit2_': -exit.c:78:35: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 78 | fprintf(stderr, "G_EXIT2: Node %d Error. A routine called g_exit2_, \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit.c:79:65: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 79 | fprintf(stderr, "Message from calling routine: %s node id = %d \n", array, me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit.c: In function 'g_exit_': -exit.c:151:36: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 151 | fprintf(stderr, "G_EXIT: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld clustrfix.c: At top level: clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] 62 | static Integer clustr_check(c1, cn, imin, imax) | ^~~~~~~~~~~~ -exit.c:164:41: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit.c:164:51: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +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; + | ^~~~~ 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", @@ -12753,11 +12754,10 @@ | ~~ | | | Integer {aka long int} -inverse.c: In function 'pipe_bcst_prev_col': -inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 91 | Integer *junk, *ptr, k, isize; - | ^~~~~ inverse.c: In function 'inverseL': +inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 225 | Integer length; + | ^~~~~~ 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 ); @@ -12765,9 +12765,6 @@ | | | | int Integer {aka long int} | %ld -inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 225 | Integer length; - | ^~~~~~ pdspev_c.c:287:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); | ~^ ~~~~~~ @@ -12829,154 +12826,6 @@ pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, | ^~~~~ -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; - | ^~~~~~ -pdspgv_c.c: In function 'pdspgv': -pdspgv_c.c:319:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 320 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspgv_c.c:319:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 320 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_c.c:352:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 353 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgv_c.c:352:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 353 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_c.c:386:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 387 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgv_c.c:386:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 387 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_c.c:406:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 406 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgv_c.c:432:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 432 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 229 | Integer i, j, k, isize, msize, me, nproc; - | ^~~~~ -pdsptri.c: In function 'pdsptri': -pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 351 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdsptri.c:350:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 351 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdsptri.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdsptri.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdsptri.c:534:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:534:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld pdspevx.c: In function 'pdspevx': pdspevx.c:353:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 353 | sprintf( filename, "pdspevx.%d", me); @@ -13183,18 +13032,50 @@ | | | | int Integer {aka long int} | %ld +exit.c: In function 'g_exit2_': +exit.c:78:35: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 78 | fprintf(stderr, "G_EXIT2: Node %d Error. A routine called g_exit2_, \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit.c:79:65: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 79 | fprintf(stderr, "Message from calling routine: %s node id = %d \n", array, me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit.c: In function 'g_exit_': +exit.c:151:36: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 151 | fprintf(stderr, "G_EXIT: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspgvx.c:710:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); | ~^ ~~ | | | | int Integer {aka long int} | %ld +exit.c:164:41: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspgvx.c:710:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld +exit.c:164:51: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspgvx.c:740:38: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); | ~^ ~~ @@ -13219,6 +13100,84 @@ | | | | int Integer {aka long int} | %ld +pdspgv_c.c: In function 'pdspgv': +pdspgv_c.c:319:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 320 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspgv_c.c:319:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 320 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgv_c.c:352:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 353 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgv_c.c:352:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 353 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgv_c.c:386:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 387 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgv_c.c:386:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 387 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgv_c.c:406:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 406 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgv_c.c:432:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 432 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 229 | Integer i, j, k, isize, msize, me, nproc; + | ^~~~~ +Compiling pdsptri.c... +Compiling peigs_cmod.f... Compiling pipe_fut.c... Compiling pmmLSL.c... Compiling pmmLUL.c... @@ -13248,63 +13207,123 @@ Compiling inv_it4.c... Compiling inv_it5.c... Compiling inv_it3.c... -Compiling peigs_tldlfact.c... -Compiling clustrf5.c... -Compiling r_ritz.c... -Compiling gdot.F... -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; - | ^ -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, - | ^~~~~~ +pdsptri.c: In function 'pdsptri': +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; + | ^~~~~ +pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 351 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdsptri.c:350:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 351 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdsptri.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 414 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdsptri.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 414 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +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; + | ^~~~~~ +pdsptri.c:534:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pmmLUL.c: In function 'pmmLUL': +pdsptri.c:534:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld 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; | ^~~~~~ +pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +pxerbla.c: In function 'pxerbla2_': +pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +Compiling peigs_tldlfact.c... +Compiling clustrf5.c... +Compiling r_ritz.c... +Compiling gdot.F... mapchk.c: In function 'mapchk_': -soluf.c: In function 'upperUF_': -soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] - 91 | DoublePrecision safeulp; - | ^~~~~~~ mapchk.c:59:3: warning: this 'for' clause does not guard... [-Wmisleading-indentation] 59 | for (indx = 0; indx < *n; indx++ ) | ^~~ mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' 64 | iptr++; | ^~~~ +sorteig.c: In function 'sorteig': +sorteig.c:61:27: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] + 61 | Integer me, naproc, nvecsZ, indx, jj, isaved, jlast, itmp, + | ^~~~~~ +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; + | ^ 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; | ^~~~ -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; - | ^~~~~ -pxerbla.c: In function 'pxerbla2_': -pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -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; - | ^~~~ -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; - | ^~~~~~ -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; - | ^~~~~~ +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; + | ^~~~ 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_()); @@ -13322,30 +13341,42 @@ | ~~~~~ | | | Integer {aka long int} +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; + | ^~~~~~ +soluf.c: In function 'upperUF_': +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; + | ^~~ +soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] + 91 | DoublePrecision safeulp; + | ^~~~~~~ +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': +inv_it4.c: In function 'inv_it4': tred22.c:328:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 328 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); | ~^ ~~ | | | | int Integer {aka long int} | %ld -tred22.c:354:43: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 354 | sprintf(msg, "TRED22:Error in argument %d \n", linfo); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -inv_it5.c: In function 'inv_it5': -inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 72 | DoublePrecision xj, sep; - | ^~~ -inv_it4.c: In function 'inv_it4': inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] 78 | DoublePrecision xj, sep; | ^~~ inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; | ^~~~~~ +tred22.c:354:43: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 354 | sprintf(msg, "TRED22:Error in argument %d \n", linfo); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld pstebz10.c: In function 'pstebz10_': pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 244 | DoublePrecision eps, tmp; @@ -13362,41 +13393,7 @@ pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ -pdiff.c: In function 'pdiff': -pdiff.c:104:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 104 | fprintf( stderr, " Error in pdiff. me = %d not in proclist. \n", me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdiff.c:131:58: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 131 | fprintf( stderr, " %s %s is different on processors %d and %d \n", - | ~^ - | | - | int - | %ld - 132 | msg1, msg2, me, last_proc ); - | ~~ - | | - | Integer {aka long int} -pdiff.c:131:65: warning: format '%d' expects argument of type 'int', but argument 6 has type 'Integer' {aka 'long int'} [-Wformat=] - 131 | fprintf( stderr, " %s %s is different on processors %d and %d \n", - | ~^ - | | - | int - | %ld - 132 | msg1, msg2, me, last_proc ); - | ~~~~~~~~~ - | | - | Integer {aka long int} pgexit.c: In function 'pgexit': -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; - | ^~~~ 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_() ); | ~^ ~~~~~~~~~ @@ -13425,10 +13422,49 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ -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; - | ^~~~~ +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; + | ^~~~~ +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 ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdiff.c:131:58: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 131 | fprintf( stderr, " %s %s is different on processors %d and %d \n", + | ~^ + | | + | int + | %ld + 132 | msg1, msg2, me, last_proc ); + | ~~ + | | + | Integer {aka long int} +pdiff.c:131:65: warning: format '%d' expects argument of type 'int', but argument 6 has type 'Integer' {aka 'long int'} [-Wformat=] + 131 | fprintf( stderr, " %s %s is different on processors %d and %d \n", + | ~^ + | | + | int + | %ld + 132 | msg1, msg2, me, last_proc ); + | ~~~~~~~~~ + | | + | Integer {aka long int} +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, + | ^~~~ clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] 451 | sep = xj - xjm; | ~~~~^~~~~~~~~~ @@ -13447,18 +13483,6 @@ pstebz10.c:224:13: note: 'nlow' was declared here 224 | iii, m, nlow, me, nn_procs, | ^~~~ -pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] - 496 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -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' @@ -13467,8 +13491,8 @@ Compiling inverm.F... Compiling damax.f... Compiling dlaebz2.F... -Compiling dstebz3.F... Compiling heapsort.f... +Compiling dstebz3.F... Compiling neblw2.F... Compiling dgetavec.F... Compiling dgetavec2.f... @@ -13676,7 +13700,6 @@ | int Integer {aka long int} | %ld pdspgv_f.c: In function 'pdspgv_': -pdspevx_f.c: In function 'pdspevx_': 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", | ~^ @@ -13687,16 +13710,6 @@ | ~~ | | | Integer {aka long int} -pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 171 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} 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", | ~^ @@ -13707,6 +13720,23 @@ | ~~~~~~ | | | Integer {aka long int} +pdspgv_f.c:172:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 172 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +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", | ~^ @@ -13723,12 +13753,6 @@ | | | | 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 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", @@ -13922,6 +13946,7 @@ note: this is the location of the previous definition Compiling int_l1eke.F... Compiling int_l1eov.F... +Compiling int_l1epe.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS @@ -13929,7 +13954,6 @@ :11:0: note: this is the location of the previous definition -Compiling int_l1epe.F... Compiling int_l2e2c.F... Compiling int_l2e3c.F... Compiling int_lgen1e.F... @@ -13946,51 +13970,22 @@ Compiling int_1er.F... Compiling intd_2e2c.F... Compiling intd_2e3c.F... -Compiling intd_init.F... Compiling intd_2e4c.F... +Compiling intd_init.F... Compiling intd_1e3ov.F... Compiling intbd_init4c.F... -Compiling intbdd_init4c.F... Compiling intbd_2e4c.F... +Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... Compiling intd_mpolel.F... Compiling intdd_1eh1.F... -Compiling intdd_2e2c.F... Compiling intdd_1eov.F... +Compiling intdd_2e2c.F... Compiling intdd_2e4c.F... Compiling intdd_2e3c.F... Compiling intdd_init.F... -Compiling intp_1eov.F... Compiling intp_1eke.F... -Compiling intp_1epe.F... -Compiling intp_2e2c.F... -Compiling intp_2e3c.F... -intbd_2e4c.F:283:29: - - 227 | call ycopy (numint,eri,1,scr,1) - | 2 -...... - 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intp_mpole.F... -intbd_2e4c.F:293:32: - - 227 | call ycopy (numint,eri,1,scr,1) - | 2 -...... - 293 | call ycopy((3*nint_s),0.0d00,0, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -intbdd_2e4c.F:236:25: - - 236 | call ycopy (numint,eri,1,scr,1) - | 1 -...... - 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling intp_1e1cpe.F... +Compiling intp_1eov.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -14015,21 +14010,35 @@ 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 intp_1epe.F... +Compiling intp_2e2c.F... +Compiling intp_2e3c.F... +Compiling intp_mpole.F... +Compiling intp_1e1cpe.F... Compiling intp_2e3ct.F... Compiling intp_mpolel.F... Compiling intp_txyz.F... Compiling intpd_1e1cpe.F... +intbd_2e4c.F:283:29: + + 227 | call ycopy (numint,eri,1,scr,1) + | 2 +...... + 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +intbd_2e4c.F:293:32: + + 227 | call ycopy (numint,eri,1,scr,1) + | 2 +...... + 293 | call ycopy((3*nint_s),0.0d00,0, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling intpd_1eke.F... Compiling intpd_1eov.F... Compiling intpd_1epe.F... Compiling intpd_2e2c.F... -Compiling intpd_2e3c.F... -Compiling intpd_2e3ct.F... -Compiling intpd_mpolel.F... -Compiling intso_1e.F... -Compiling intd_1eso.F... -Compiling int_1epvpe.F... -Compiling int_1epxvpe.F... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then @@ -14038,6 +14047,29 @@ 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 intpd_2e3c.F... +Compiling intpd_2e3ct.F... +Compiling intpd_mpolel.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 intso_1e.F... +Compiling intd_1eso.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 int_1epvpe.F... +Compiling int_1epxvpe.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -14052,14 +14084,6 @@ Compiling int_giaoh01.F... Compiling int_giaoh11.F... Compiling int_giaol10.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 int_giaos10.F... Compiling int_giaotv10.F... Compiling int_giaobq10.F... @@ -14071,8 +14095,8 @@ Compiling intd_1epot_cosmo.F... Compiling int_veloc.F... Compiling int_angmom.F... -Compiling cosmo_screen.F... Compiling int_giaos100.F... +Compiling cosmo_screen.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/api' exact_mem.F:71:54: @@ -14392,6 +14416,8 @@ Compiling derivat.F... Compiling convert.f... Compiling test_calc2.f... +Compiling screened_op.F... +Compiling trobsa.F... texas_stubs.F:7:0: 7 | #define USE_TEXAS @@ -14399,8 +14425,21 @@ :11:0: note: this is the location of the previous definition -Compiling screened_op.F... -Compiling trobsa.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) uniq_pairs.F:73:72: 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) @@ -14521,381 +14560,126 @@ 269 | * bl(ibut2 ),lsss,lsss,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -gencon.f:352:72: - - 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:366:72: - - 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:370:72: - - 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -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: +trobsa.F:292:72: - 1455 | * isbl_size,isbl_point) + 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1455:72: +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:329:72: - 1455 | * isbl_size,isbl_point) + 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1459:72: +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:348:72: - 1459 | * bl(map_n0), nbls_n0) + 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1459:72: +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:364:72: - 1459 | * bl(map_n0), nbls_n0) + 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:893:72: +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:372:72: - 893 | * isbl_size,isbl_point) + 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:893:72: +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:382:72: - 893 | * isbl_size,isbl_point) + 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:897:72: +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +big_service.F:805:72: - 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: + 805 | s=zero + | ^ +Warning: 'zero' is used uninitialized [-Wuninitialized] +big_service.F:805:12: - 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: + 805 | s=zero + | ^ +note: 'zero' was declared here +precalc2.F:34:72: - 1793 | * isbl_size,isbl_point) + 34 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1793:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:42:72: - 1793 | * isbl_size,isbl_point) + 42 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1815:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:75:72: - 1815 | * isbl_size,isbl_point) + 75 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1815:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:83:72: - 1815 | * isbl_size,isbl_point) + 83 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1819:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:312:72: - 1819 | * bl(map_n0), nbls_n0) + 312 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1819:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:317:72: - 1819 | * bl(map_n0), nbls_n0) + 317 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1237:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:336:72: - 1237 | * isbl_size,isbl_point) + 336 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1237:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:341:72: - 1237 | * isbl_size,isbl_point) + 341 | * nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:351:72: - 1241 | * bl(map_n0), nbls_n0) + 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:351:72: - 1241 | * bl(map_n0), nbls_n0) + 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:357:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: +precalc2.F:357:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F: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: +precalc2.F:1346:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 1346 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:1370:72: - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:1390:72: - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:1390:72: - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'mxsize' 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 +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) @@ -15096,41 +14880,81 @@ 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:102:72: + + 102 | call doblock2(ibl,bl(ijblock),idoit) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:936:72: 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:106:72: + + 106 | call doblock2(kbl,bl(klblock),jdoit) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:936:72: 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +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) texas_hf.F:937:72: 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +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) texas_hf.F:937:72: 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +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) texas_hf.F:938:72: 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: + + 114 | * isbdo,bl(isbl_split) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:938:72: 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +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) texas_hf.F:939:72: 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +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) texas_hf.F:939:72: 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) @@ -15141,176 +14965,321 @@ 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:134:72: + + 134 | * bl(isbl_copy) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:941:72: 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -amshift.F:82:72: +spec_calcint.F:134:72: - 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + 134 | * bl(isbl_copy) ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:141:72: +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:136:72: - 141 | * bl(indxx),lni*lnj,lnk*lnl) + 136 | * bl(isbl_copy),maxsize) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:168:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:136:72: - 168 | * bl(indxx),lni,lnj,lnk,lnl) + 136 | * bl(isbl_copy),maxsize) | 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_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: - 180 | * bl(indxx),lni,lnj,lnk,lnl) + 158 | * bl(ijpres2),bl(klpres2) ) | 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_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: - 195 | * bl(indxx),lni,lnj,lnk,lnl) + 158 | * bl(ijpres2),bl(klpres2) ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:219:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: - 219 | * bl(indxx),lni,lnj,lnk,lnl) + 158 | * bl(ijpres2),bl(klpres2) ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:251:72: +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: - 251 | * bl(indxx),lni,lnj,lnk,lnl) + 180 | * ibl,bl(ijblock),igo_back ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:84:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: - 84 | * bl(nblock1),nbl1,nbl2,nbl4) + 180 | * ibl,bl(ijblock),igo_back ) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + 180 | * ibl,bl(ijblock),igo_back ) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + 180 | * ibl,bl(ijblock),igo_back ) | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -amshift.F:299:72: +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: - 299 | * bl(indxx),lni,lnj,lnk,lnl) + 180 | * ibl,bl(ijblock),igo_back ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 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 'nibl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 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 'nkbl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 122 | * bl(mxsize),bl(mxpair)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -amshift.F:341:72: +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 341 | * 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) -spec_block.F:122:72: +Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 122 | * bl(mxsize),bl(mxpair)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 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 'nklb' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 122 | * bl(mxsize),bl(mxpair)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 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 'nkle' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 122 | * bl(mxsize),bl(mxpair)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 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 'nblok1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 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 'nqrt' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:379:72: - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + 379 | * isbl_size,isbl_point) | 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_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:379:72: - 1632 | * bl(nklbd),bl(nkled)) + 379 | * isbl_size,isbl_point) | 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_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: - 1632 | * bl(nklbd),bl(nkled)) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: - 1632 | * bl(nklbd),bl(nkled)) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: - 1632 | * bl(nklbd),bl(nkled)) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: - 1632 | * bl(nklbd),bl(nkled)) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:406:72: - 1632 | * bl(nklbd),bl(nkled)) + 406 | * bl(isymm),nblspec) | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:406:72: - 1632 | * bl(nklbd),bl(nkled)) + 406 | * bl(isymm),nblspec) | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:292:72: +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:329:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:348:72: +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:364:72: +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:372:72: +Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:382:72: +Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: - 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +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) assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -15366,11 +15335,21 @@ 1582 | * lck,lcij,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:82:72: + + 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1593:72: 1593 | * lcl,lcij,bl(indx)) | 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:1604:72: 1604 | * lci,lckl,bl(indx)) @@ -15386,6 +15365,21 @@ 1626 | * lcij,lckl,bl(indx)) | 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) +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) assemblx.F:680:72: 680 | * bl(idx1),bl(indx), ijenx,klenx) @@ -15411,11 +15405,31 @@ 715 | * bl(idx2),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'idx1' 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) assemblx.F:715:72: 715 | * bl(idx2),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:299:72: + + 299 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:341:72: + + 341 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:733:72: 733 | * bl(idx2),bl(indx), ijenx,klenx) @@ -15476,6 +15490,16 @@ 785 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:84:72: + + 84 | * bl(nblock1),nbl1,nbl2,nbl4) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:797:72: 797 | * bl(idx1),bl(idx2),bl(indx)) @@ -15486,6 +15510,11 @@ 797 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) assemblx.F:797:72: 797 | * bl(idx1),bl(idx2),bl(indx)) @@ -15496,6 +15525,11 @@ 809 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: + + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:809:72: 809 | * bl(idx1),bl(idx2),bl(indx)) @@ -15506,11 +15540,26 @@ 809 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: + + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) assemblx.F:824:72: 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) assemblx.F:824:72: 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) @@ -15521,6 +15570,16 @@ 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) assemblx.F:835:72: 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) @@ -15546,11 +15605,21 @@ 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: + + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:846:72: 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: + + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) assemblx.F:857:72: 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) @@ -15566,6 +15635,11 @@ 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) assemblx.F:868:72: 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) @@ -15581,6 +15655,36 @@ 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_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) assemblx.F:55:72: 55 | * bl(ibuf2),bl(indx)) @@ -15616,86 +15720,6 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:34:72: - - 34 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:42:72: - - 42 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:75:72: - - 75 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:83:72: - - 83 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:312:72: - - 312 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:317:72: - - 317 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:336:72: - - 336 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:341:72: - - 341 | * nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:351:72: - - 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:351:72: - - 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:357:72: - - 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:357:72: - - 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1346:72: - - 1346 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1370:72: - - 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1390:72: - - 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1390:72: - - 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -15774,6 +15798,31 @@ 1606 | factab=abs( est_is*est_js ) | ^ note: 'factab' was declared here +precalc2.F:488:24: + + 488 | est_ip=1.d0 + | ^ +Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:579:72: + + 579 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:517:24: + + 517 | est_jp=1.d0 + | ^ +note: 'est_jp' was declared here +precalc2.F:584:72: + + 584 | factab=factab*contrij + | ^ +Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:562:25: + + 562 | factab=abs( est_is*est_js ) + | ^ +note: 'factab' was declared here spec_destiny.F:341:72: 341 | icfx(integ_n0)=iix(1) @@ -15814,31 +15863,6 @@ 259 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here -precalc2.F:488:24: - - 488 | est_ip=1.d0 - | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:579:72: - - 579 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:517:24: - - 517 | est_jp=1.d0 - | ^ -note: 'est_jp' was declared here -precalc2.F:584:72: - - 584 | factab=factab*contrij - | ^ -Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:562:25: - - 562 | factab=abs( est_is*est_js ) - | ^ -note: 'factab' was declared here spec_destiny.F:1115:72: 1115 | icfx(integ_n0)=iix(1) @@ -15995,6 +16019,14 @@ Compiling ecp_matpi.F... Compiling ecp_matpr.F... Compiling ecp_radint0.F... +ecp_cart_xpd.F:117:32: + + 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) + | 2 +...... + 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling ecp_radint1.F... Compiling ecp_radint2.F... Compiling ecp_s2ccoef.f... @@ -16007,41 +16039,43 @@ Compiling ecp_t1_Q1int.F... Compiling ecp_t1_Q1pow.F... Compiling ecp_t1_Q2int.F... -Compiling ecp_t2_ghq.F... Compiling ecp_t2_init0.f... -Compiling ecp_t2_init1.f... +Compiling ecp_t2_ghq.F... +ecp_c2snorm.F:42:72: + + 42 | wa = wa/sqrt(wb*wc) + | ^ +Warning: 'wa' may be used uninitialized [-Wmaybe-uninitialized] +ecp_c2snorm.F:20:25: + + 20 | double precision wa,wb,wc,zero,half + | ^ +note: 'wa' was declared here Compiling ecp_t2_init2.F... +Compiling ecp_t2_init1.f... Compiling ecp_t2_p0pow.F... Compiling ecp_t2_p1pow.F... Compiling ecp_up_k.f... Compiling ecp_local0.F... -ecp_cart_xpd.F:117:32: - - 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) - | 2 -...... - 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling ecp_local1.F... Compiling ecp_local2.F... Compiling ecp_locint1.F... Compiling ecp_skipint.F... Compiling ecp_t1_Q3asy.F... Compiling ecp_t1_Q3int.F... -Compiling ecp_t1_Q3pow.F... -ecp_c2snorm.F:42:72: - - 42 | wa = wa/sqrt(wb*wc) - | ^ -Warning: 'wa' may be used uninitialized [-Wmaybe-uninitialized] -ecp_c2snorm.F:20:25: - - 20 | double precision wa,wb,wc,zero,half - | ^ -note: 'wa' was declared here Compiling ecp_t1_Q4int.F... +Compiling ecp_t1_Q3pow.F... +Compiling ecp_t2_init4.f... Compiling ecp_t2_init3.f... +Compiling ecp_t2_p3pow.F... +Compiling ecp_t2_p4pow.F... +Compiling ecp_ind_var.f... +Compiling ecp_grad_a.F... +Compiling ecp_hessian.F... +Compiling ecp_gradient.F... +Compiling ecp_grad_b.F... +Compiling ecp_int2_k.F... +Compiling ecp_local2_k.F... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) @@ -16052,16 +16086,6 @@ 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac | ^ note: 'prefac' was declared here -Compiling ecp_t2_init4.f... -Compiling ecp_t2_p3pow.F... -Compiling ecp_t2_p4pow.F... -Compiling ecp_ind_var.f... -Compiling ecp_gradient.F... -Compiling ecp_grad_a.F... -Compiling ecp_grad_b.F... -Compiling ecp_hessian.F... -Compiling ecp_int2_k.F... -Compiling ecp_local2_k.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/ecp' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/ecp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwints.lock @@ -16108,12 +16132,12 @@ Compiling hnd_giaos10.F... Compiling hnd_giaotv10.F... Compiling hnd_giaobq10.F... -Compiling hnd_giao_init.F... Compiling hnd_giao_1emem.F... -Compiling hnd_giao_2emem.F... +Compiling hnd_giao_init.F... Compiling hnd_giagnm.F... -Compiling hnd_giaspd.F... Compiling hnd_jkbcdf.F... +Compiling hnd_giaspd.F... +Compiling hnd_giao_2emem.F... Compiling hnd_oechrg.F... hnd_sxyz.F:18:52: @@ -16131,6 +16155,13 @@ | ^ Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] Compiling hnd_xyzgia.F... +Compiling hnd_giahnd.F... +Compiling hnd_giaxyz.F... +Compiling hnd_jkwrys.F... +Compiling hnd_spdgia.F... +Compiling hnd_dso.F... +Compiling hnd_ops.F... +Compiling hnd_pso.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -16227,25 +16258,18 @@ 135 | 2 b00(ig,m )*gnm(ig,3,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling hnd_giahnd.F... -Compiling hnd_giaxyz.F... -Compiling hnd_jkwrys.F... -Compiling hnd_spdgia.F... -Compiling hnd_pso.F... -Compiling hnd_ops.F... -Compiling hnd_dso.F... Compiling hnd_wleg.F... Compiling hnd_herxyz.F... -Compiling hnd_init_1eelec.F... Compiling hnd_init_dso.F... +Compiling hnd_init_1eelec.F... Compiling hnd_init_1emtpl.F... Compiling hnd_init_pso.F... Compiling hnd_init_ops.F... Compiling hnd_veloc.F... Compiling hnd_angmom.F... Compiling hnd_dipxyz.F... -Compiling hnd_init_dip.F... Compiling hnd_giaos100.F... +Compiling hnd_init_dip.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/hondo' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/hondo' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwints.lock @@ -16279,14 +16303,6 @@ Compiling rel_2e4c_sf.F... Compiling rel_LLSS.F... Compiling rel_SSLL.F... -rel_onel.F:9:19: - - 9 | c:tex- \nonumber \\ -Warning: backslash and newline separated by space -rel_onel.F:14:19: - - 14 | c:tex- \nonumber \\ -Warning: backslash and newline separated by space Compiling rel_SSSS.F... Compiling rel_init_con.F... Compiling dmd_input.F... @@ -16298,6 +16314,14 @@ Compiling rel_LLSSd.F... Compiling rel_SSLLd.F... Compiling rel_SSSSd.F... +rel_onel.F:9:19: + + 9 | c:tex- \nonumber \\ +Warning: backslash and newline separated by space +rel_onel.F:14:19: + + 14 | c:tex- \nonumber \\ +Warning: backslash and newline separated by space rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ @@ -16484,70 +16508,6 @@ 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling rohf_canon.F... -Compiling rohf_k2cf.F... -scf_input.F:52:60: - - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 52 | if (.not. rtdb_put(rtdb, 'scf:maxiter', mt_int, 1, maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -scf_input.F:79:64: - - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_shift.F... -Compiling rohf_precon.F... -Compiling rohf_step.F... -Compiling rohf_rotate.F... -Compiling scf_get_info.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) -scf_lindep.F:69:51: - - 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 2 -...... - 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -movecs_proj.F:181:32: - - 172 | call int_init(rtdb,2,basis_handles) - | 2 -...... - 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_hscale.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)). fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -16596,11 +16556,56 @@ 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling fock_2e_file.F... -Compiling rohf_hxx.F... -Compiling rohf_fock.F... -Compiling rohf_fock2g.F... -Compiling scf_movecs.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) +scf_input.F:52:60: + + 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) + | 2 +...... + 52 | if (.not. rtdb_put(rtdb, 'scf:maxiter', mt_int, 1, maxiter)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +scf_input.F:79:64: + + 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) + | 2 +...... + 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +movecs_proj.F:181:32: + + 172 | call int_init(rtdb,2,basis_handles) + | 2 +...... + 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +scf_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 rohf_canon.F... +Compiling rohf_k2cf.F... +rohf_wrap.F:209:58: + + 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) + | 2 +...... + 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -16641,7 +16646,6 @@ 164 | $ odensityscreen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling rohf_h1e.F... scf_vec_guess.F:295:31: 144 | call ga_copy(g_tmp, g_movecs) @@ -16698,17 +16702,39 @@ 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_hessv2.F... -Compiling rohf_h2e.F... -Compiling movecs_phase.F... -Compiling rohf_dens.F... -Compiling riscf_fock.F... -Compiling riscf_init.F... -Compiling riscf_list.F... -Compiling riscf_tidy.F... -Compiling riscf_trans.F... -Compiling do_riscf.F... -Compiling riscf_dovecs.F... +scf.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)). +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_precon.F... +Compiling rohf_step.F... +Compiling rohf_shift.F... +Compiling rohf_rotate.F... +Compiling scf_get_info.F... +Compiling fock_2e_file.F... +Compiling rohf_hscale.F... +Compiling rohf_hxx.F... +Compiling rohf_fock.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -16757,25 +16783,17 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_scat.F... -Compiling uhf.F... -Compiling uhf_hessv.F... -Compiling uhf_hessv2.F... -Compiling fock_2e_rep.F... -rohf.F:135:14: - - 135 | $ int_mb(k_irs), nmo) - | 1 -...... - 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling print_integ_list.F... -Compiling print_1eints.F... -Compiling riscf_square.F... -Compiling riscf_io.F... -Compiling rohf_lagr.F... -Compiling movecs_pr_anal.F... +Compiling rohf_fock2g.F... +Compiling scf_movecs.F... +Compiling rohf_h1e.F... +Compiling rohf_h2e.F... +Compiling rohf_hessv2.F... +Compiling rohf_dens.F... +Compiling movecs_phase.F... +Compiling riscf_fock.F... +Compiling riscf_init.F... +Compiling riscf_list.F... +Compiling riscf_tidy.F... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) @@ -16792,17 +16810,32 @@ 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 riscf_trans.F... +Compiling do_riscf.F... +Compiling riscf_dovecs.F... +Compiling rohf_scat.F... +Compiling uhf.F... +Compiling uhf_hessv.F... +Compiling fock_2e_rep.F... +Compiling uhf_hessv2.F... +Compiling print_integ_list.F... +Compiling print_1eints.F... +Compiling riscf_square.F... +Compiling riscf_io.F... +Compiling movecs_pr_anal.F... +Compiling rohf_lagr.F... Compiling rohf_diis.F... -Compiling rhf_fock.F... -Compiling multipole.F... -scf_movecs.F:94:40: +riscf_square.F:75:57: - 16 | $ g_movecs)) - | 2 + 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) + | 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) + 75 | call ga_get (g_three, first, last, in, in, three, nint) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling rhf_fock.F... +Compiling multipole.F... +Compiling ga_mat_to_vec.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -16811,19 +16844,6 @@ 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ga_mat_to_vec.F... -Compiling movecs_frag.F... -Compiling localize.F... -Compiling int_dip_ga.F... -rohf_wrap.F:209:58: - - 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 -...... - 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling fock_xc.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -16856,15 +16876,17 @@ 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) -riscf_square.F:75:57: +Compiling movecs_frag.F... +scf_movecs.F:94:40: - 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) - | 2 + 16 | $ g_movecs)) + | 2 ...... - 75 | call ga_get (g_three, first, last, in, in, three, nint) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling fock_j_fit.F... + 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling localize.F... +Compiling int_dip_ga.F... rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -16905,8 +16927,16 @@ 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 fock_j_fit.F... Compiling rohf_jkfac.F... Compiling uhf_jkfac.F... +Compiling fock_xc.F... +Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... +Compiling ga_get2eri.F... +Compiling scf_frozemb.F... +Compiling print_integrals.F... +Compiling rohf_hessv2_ext.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -16947,6 +16977,7 @@ 332 | $ g_movec, 1, nbf, ooff, oend, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rohf_hessv3_ext.F... rohf_hessv2.F:333:17: 290 | $ g_movec, 1, nclosed, 1, nbf, @@ -16955,7 +16986,6 @@ 333 | $ g_tmp2, 1, nopen, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_hessv3.F... rohf_hessv2.F:487:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -17020,11 +17050,12 @@ 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 fock_2e_cam.F... -Compiling ga_get2eri.F... -Compiling scf_frozemb.F... -Compiling print_integrals.F... -Compiling rohf_hessv2_ext.F... +Compiling uhf_hessv2_ext.F... +Compiling scf_dump_evp_input.F... +Compiling cosmo_fock.F... +Compiling uhf_precond_ext.F... +Making all in fast +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' movecs_frag.F:84:63: 56 | $ call errquit('movecs_fragment: no fragment info?',0, @@ -17033,19 +17064,60 @@ 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_hessv3_ext.F... -Compiling uhf_hessv2_ext.F... -Compiling uhf_precond_ext.F... -Compiling scf_dump_evp_input.F... -Compiling cosmo_fock.F... -Making all in fast -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' fock_j_fit.F:17:45: 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) | 1 Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) +fock_2e_cam.F:118:49: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:118:55: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:134:51: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:134:57: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:140:50: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:140:56: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_xc.F:117:54: 103 | & calc_type)) then @@ -17125,54 +17197,6 @@ 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) -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) rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -17226,6 +17250,62 @@ 69 | $ pflg, g_movecs, oskel, noskew, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (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)). +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)). localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -17314,62 +17394,6 @@ 429 | & g_movecs, ! in : MO coefficients | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (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)). -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)). uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -17463,7 +17487,6 @@ 4115 | & GA_ERR) | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' uhf_hessv2_ext.F:2779:72: 2779 | & GA_ERR) @@ -17481,6 +17504,7 @@ 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, @@ -17501,6 +17525,20 @@ 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) +Compiling xlm_poles.F... +Compiling cheby.F... +Compiling fastj.F... +Compiling anlfit.F... +Compiling cart_trans.F... +Compiling gauleg.f... +Compiling solver.F... +Compiling vsint.F... +Compiling pot_shell.F... +Compiling fastj_direct.F... +Compiling fastj_range.f... +Compiling newfmm.F... +Compiling potential.F... +Compiling sint.F... ao_replicated.F:988:72: 988 | do i = ilo, ihi @@ -17521,20 +17559,6 @@ 916 | integer ilo, ihi, inprim, ingen, itype | ^ note: 'ihi' declared here -Compiling xlm_poles.F... -Compiling cheby.F... -Compiling fastj.F... -Compiling anlfit.F... -Compiling cart_trans.F... -Compiling gauleg.f... -Compiling solver.F... -Compiling vsint.F... -Compiling pot_shell.F... -Compiling fastj_direct.F... -Compiling fastj_range.f... -Compiling newfmm.F... -Compiling potential.F... -Compiling sint.F... sint.F:146:72: 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) @@ -17647,7 +17671,6 @@ 1256 | double precision x, y, z, potfmm, potgrid, fact | ^ note: 'potgrid' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' pot_shell.F:203:72: 203 | time_init = time_init + util_cpusec()-start @@ -17658,6 +17681,7 @@ 88 | double precision qm2, qm1, q0, qp1, qp2, start | ^ note: 'start' was declared here +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -17784,14 +17808,6 @@ Compiling grad_inp.F... Compiling ga_reorder.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gradients' -grad_inp.F:45:62: - - 40 | $ checkpoint)) - | 2 -...... - 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)). grad_force.F:252:63: 226 | if (.not. rtdb_get(rtdb,'slv:cosmo',mt_log,1,ocosmo)) then @@ -17800,6 +17816,14 @@ 252 | 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)). +grad_inp.F:45:62: + + 40 | $ checkpoint)) + | 2 +...... + 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 grad2.F... Compiling grad_getdens.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gradients' @@ -17874,6 +17898,14 @@ 96 | $ 1, odisk)) odisk = .false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +sifs1.F:1371:13: + + 911 | & fcore, ibitv, ierr ) + | 2 +...... + 1371 | & wdummy, idummy, ierr ) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) direct_mp2.F:118:58: 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -17911,14 +17943,6 @@ 374 | $ nsym, sym_lo, sym_hi) | 1 Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) -sifs1.F:1371:13: - - 911 | & fcore, ibitv, ierr ) - | 2 -...... - 1371 | & wdummy, idummy, ierr ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling moints_cutil.c... Compiling moints_aodisk.F... Compiling moints_2x.F... @@ -18269,14 +18293,27 @@ Compiling dft_canorg.F... Compiling dft_diagn.F... Compiling dft_dump_info.F... -Compiling dft_printinfo.F... Compiling dft_fant.F... +Compiling dft_printinfo.F... Compiling dft_fock_efield.F... Compiling dft_frac_mo.F... Compiling dft_nwmolden.F... Compiling dft_spinflip.F... Compiling dft_quickguess.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft' +dft_frac_mo.F:59:9: + + 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) + | 2 +...... + 59 | & dbl_mb(k_occ)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_fock_efield.F:95:72: + + 95 | $ call errquit (pname//"invalid negative exp_cutoff") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -18325,27 +18362,6 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_fock_efield.F:95:72: - - 95 | $ call errquit (pname//"invalid negative exp_cutoff") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -dft_nwmolden.F:98:30: - - 57 | call ga_brdcst(2020, io_res, inntsize, 0) - | 2 -...... - 98 | call ga_brdcst(1984, eval, ispin, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_frac_mo.F:59:9: - - 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) - | 2 -...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) @@ -18362,6 +18378,14 @@ 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dft_nwmolden.F:98:30: + + 57 | call ga_brdcst(2020, io_res, inntsize, 0) + | 2 +...... + 98 | call ga_brdcst(1984, eval, ispin, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) @@ -18375,6 +18399,14 @@ 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +dft_canorg.F:221:53: + + 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. + | 2 +...... + 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -18479,14 +18511,6 @@ 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) -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_dencvg.F... Compiling dft_densm.F... Compiling dft_invdiag.F... @@ -18537,24 +18561,22 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft_cg' Compiling dft_cscf.F... Compiling dft_cg_answer.F... -Compiling dft_cg_info.F... Compiling dft_cg_guess.F... +Compiling dft_cg_info.F... Compiling dft_cg_solve.F... Compiling dft_get_conv_info.F... Compiling dft_roks_energy.F... -Compiling dft_roks_fock.F... Compiling dft_roks_hessv_2e.F... Compiling dft_roks_hessv.F... -Compiling dft_roks_hessv_xx.F... Compiling dft_roks_nr_solve.F... -Compiling dft_roks_search_precond.F... +Compiling dft_roks_fock.F... Compiling dft_roks_step_energy.F... +Compiling dft_roks_hessv_xx.F... +Compiling dft_roks_search_precond.F... Compiling dft_uks_energy.F... Compiling dft_uks_hessv_2e.F... Compiling dft_uks_hessv.F... Compiling dft_uks_nr_solve.F... -Compiling dft_uks_search_precond.F... -Compiling dft_uks_step_energy.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -18563,14 +18585,8 @@ 39 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_roks_hessv_2e.F:298:57: - - 282 | & calc_type)) then - | 2 -...... - 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_uks_search_precond.F... +Compiling dft_uks_step_energy.F... dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -18579,14 +18595,14 @@ 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_uks_energy.F:331:49: +dft_roks_hessv_2e.F:298:57: - 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then - | 2 + 282 | & calc_type)) 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)). + 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) @@ -18627,6 +18643,14 @@ 450 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +dft_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_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -18698,8 +18722,8 @@ Compiling ga_orthog_so.F... Compiling sym_op_cname_so.F... Compiling grad_dens_so2.F... -Compiling dft_scf_utils_so.F... Compiling dft_frac_mo_so.F... +Compiling dft_scf_utils_so.F... Compiling xc_exso.F... Compiling getv_coul_cd.F... diis_refvec_so.F:29:43: @@ -18790,13 +18814,14 @@ 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) -sym_mo_adapt_so.F:436:30: +grad_force_so.F:269:63: - 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) + 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)). movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -18813,14 +18838,6 @@ 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) (rank-1 and scalar) -grad_force_so.F:269:63: - - 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 268 | $ ocdfit = .false. - 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -18869,6 +18886,13 @@ 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) +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) vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -18952,6 +18976,18 @@ 2ndDerivB97.c:499:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 499 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ +2ndDerivB97.c:592:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] + 592 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +2ndDerivB97.c:500:10: note: 'Gec_a0_ra' was declared here + 500 | double Gec_a0_ra,Gec_a0_rara; + | ^~~~~~~~~ +2ndDerivB97.c:593:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] + 593 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +2ndDerivB97.c:501:10: note: 'Gec_b0_rb' was declared here + 501 | double Gec_b0_rb,Gec_b0_rbrb; + | ^~~~~~~~~ xc_util.F:368:55: 363 | xc_getxcfac=rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, @@ -18968,26 +19004,14 @@ 463 | if (.not.rtdb_put(rtdb,'dft:cam_omega',mt_dbl,1,cam_omega)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -2ndDerivB97.c:592:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] - 592 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -2ndDerivB97.c:500:10: note: 'Gec_a0_ra' was declared here - 500 | double Gec_a0_ra,Gec_a0_rara; - | ^~~~~~~~~ -2ndDerivB97.c:593:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] - 593 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -2ndDerivB97.c:501:10: note: 'Gec_b0_rb' was declared here - 501 | double Gec_b0_rb,Gec_b0_rbrb; - | ^~~~~~~~~ Compiling xc_eval_basis.F... Compiling a_dist.F... Compiling eumac.F... Compiling qdist.F... Compiling scat_mat.F... Compiling setACmat.F... -Compiling xc_becke88.F... Compiling xc_dirac.F... +Compiling xc_becke88.F... Compiling xc_bnl.F... Compiling xc_dirac_screened.F... Compiling xc_fitv.F... @@ -19047,28 +19071,67 @@ Compiling xc_sic.F... Compiling localize_sic.F... Compiling xc_optx.F... +xc_pbe96.F:1424:72: + + 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac + | ^ +Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:30:26: + + 30 | double precision fac, facl + | ^ +note: 'fac' was declared here +xc_pbe96.F:934:13: + + 934 | if (id_cpbe.eq.3) then + | ^ +Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:24:31: + + 24 | integer ipol, nq, id_cpbe + | ^ +note: 'id_cpbe' was declared here +xc_pbe96.F:374:36: + + 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then + | ^ +Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:18: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'lfac' was declared here +xc_pbe96.F:1423:13: + + 1423 | if (nlfac) then + | ^ +Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:25: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'nlfac' was declared here Compiling xc_optc.F... Compiling xc_atomblock.F... Compiling xc_replicated.F... -Compiling xc_ft97.F... Compiling xc_lb94.F... Compiling xc_cs00.F... +Compiling xc_ft97.F... Compiling xc_op.F... Compiling xc_kop.F... Compiling xc_bc95.F... Compiling xc_xm05.F... Compiling xc_cm05.F... -Compiling xc_xvs98.F... Compiling xc_xpw6.F... +Compiling xc_xvs98.F... Compiling xc_cvs98.F... Compiling xc_xm06.F... -Compiling xc_spbe96.F... Compiling xc_cm06.F... +Compiling xc_spbe96.F... Compiling xc_kt1.F... Compiling xc_ssbD_1.F... Compiling xc_s12x.F... Compiling xc_cams12x.F... -Compiling xc_camb88.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -19109,9 +19172,9 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here +Compiling xc_camb88.F... Compiling xc_att_xc.F... Compiling xc_camxpbe96.F... -Compiling xc_camxlsd.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -19222,9 +19285,14 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here +Compiling xc_camxlsd.F... Compiling xc_xwpbe.F... Compiling hse08fx.F... Compiling xc_xsogga.F... +Compiling xc_xmvs15.F... +Compiling xc_xm11.F... +Compiling xc_xmn12.F... +Compiling xc_xmn15.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -19265,9 +19333,6 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss4' was declared here -Compiling xc_xmvs15.F... -Compiling xc_xm11.F... -Compiling xc_xmn12.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -19308,13 +19373,15 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp4' was declared here -Compiling xc_xmn15.F... Compiling xc_csogga.F... Compiling xc_cm11.F... Compiling steric_energy.F... Compiling xc_3rd_deriv.F... Compiling xc_xpw86.F... Compiling xc_xb86b.F... +Compiling xc_xdm.F... +Compiling ts_eval_fnl.F... +Compiling ts_tf.F... xc_xsogga.F:278:72: 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 @@ -19425,51 +19492,13 @@ 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^ note: 'cxb5' was declared here -Compiling xc_xdm.F... -Compiling ts_eval_fnl.F... -xc_pbe96.F:1424:72: - - 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac - | ^ -Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:30:26: - - 30 | double precision fac, facl - | ^ -note: 'fac' was declared here -xc_pbe96.F:934:13: - - 934 | if (id_cpbe.eq.3) then - | ^ -Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:24:31: - - 24 | integer ipol, nq, id_cpbe - | ^ -note: 'id_cpbe' was declared here -xc_pbe96.F:374:36: - - 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then - | ^ -Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:18: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'lfac' was declared here -xc_pbe96.F:1423:13: - - 1423 | if (nlfac) then - | ^ -Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:25: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'nlfac' was declared here -Compiling ts_tf.F... Compiling ts_vw.F... Compiling xc_xn12.F... +Compiling xc_xscan.F... +Compiling xc_cscan.F... +Compiling xc_xscanl.F... +Compiling xc_cscanl.F... +Compiling ts_pc.F... xc_csogga.F:65:31: 65 | double precision CcA(0:5),CcB(0:5) @@ -19560,16 +19589,103 @@ 65 | double precision CcA(0:5),CcB(0:5) | ^ note: 'ccb[5]' was declared here -Compiling xc_xscan.F... -Compiling xc_cscan.F... -Compiling xc_xscanl.F... -Compiling xc_cscanl.F... -Compiling ts_pc.F... +xc_pbe96.F:1420:72: + + 1420 | Ec = Ec+nepsc*qwght(n)*fac + | ^ +Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:30:26: + + 30 | double precision fac, facl + | ^ +note: 'fac' was declared here +xc_pbe96.F:934:13: + + 934 | if (id_cpbe.eq.3) then + | ^ +Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:24:31: + + 24 | integer ipol, nq, id_cpbe + | ^ +note: 'id_cpbe' was declared here +xc_pbe96.F:374:36: + + 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then + | ^ +Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:18: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'lfac' was declared here +xc_pbe96.F:1423:13: + + 1423 | if (nlfac) then + | ^ +Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:25: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'nlfac' was declared here +xc_pbe96.F:1169:72: + + 1169 | D + d3fAtnumdt2dA/fAtden + | ^ +Warning: 'dfatnumda' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:107:51: + + 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA + | ^ +note: 'dfatnumda' was declared here +xc_pbe96.F:1169:72: + + 1169 | D + d3fAtnumdt2dA/fAtden + | ^ +Warning: 'dfatnumdt' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:107:40: + + 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA + | ^ +note: 'dfatnumdt' was declared here +xc_pbe96.F:1085:72: + + 1085 | fAtden3 = fAtden2*fAtden + | ^ +Warning: 'fatden2' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:124:30: + + 124 | double precision fAtden2 + | ^ +note: 'fatden2' was declared here +xc_pbe96.F:1169:72: + + 1169 | D + d3fAtnumdt2dA/fAtden + | ^ +Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:137:34: + + 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 + | ^ +note: 'd2fatnumdt2' was declared here +xc_pbe96.F:1181:72: + + 1181 | B (fAtden4) + | ^ +Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:137:48: + + 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 + | ^ +note: 'd2fatnumdtda' was declared here Compiling xc_xncap.F... Compiling xc_xr2scan.F... -Compiling xc_cr2scan.F... Compiling xc_xr2scanl.F... +Compiling xc_cr2scan.F... Compiling xc_cr2scanl.F... +Compiling xc_hcth_extra.F... +Compiling xc_rhogen_adft.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -19730,11 +19846,69 @@ 211 | CC33 = -2.41834D+00 | ^ note: 'cc33' was declared here -Compiling xc_hcth_extra.F... -Compiling xc_rhogen_adft.F... Compiling xc_tabcd_adft.F... Compiling xc_vdw_main.F... Compiling xc_vdw_util.F... +xc_cscan.F:341:72: + + 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) + | ^ +Warning: 'fca' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:115:26: + + 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn + | ^ +note: 'fca' was declared here +xc_cscan.F:346:72: + + 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) + | ^ +Warning: 'dfcada' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:115:33: + + 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn + | ^ +note: 'dfcada' was declared here +xc_cscan.F:323:72: + + 323 | dalphadn = 5d0/3d0*(p/ds-alpha)*tueg/((tueg+1d-4*ds)*ntot) + | ^ +Warning: 'alpha' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:113:28: + + 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt + | ^ +note: 'alpha' was declared here +xc_cscan.F:338:72: + + 338 | dfcadg = dfcada*dalphadg + | ^ +Warning: 'dalphadg' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:113:58: + + 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt + | ^ +note: 'dalphadg' was declared here +xc_cscan.F:330:72: + + 330 | dfcadn = dfcada*dalphadn + | ^ +Warning: 'dalphadn' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:113:49: + + 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt + | ^ +note: 'dalphadn' was declared here +xc_cscan.F:346:72: + + 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) + | ^ +Warning: 'dalphadt' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:113:67: + + 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt + | ^ +note: 'dalphadt' was declared here xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -19903,66 +20077,6 @@ 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)). -xc_cscan.F:341:72: - - 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) - | ^ -Warning: 'fca' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:115:26: - - 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn - | ^ -note: 'fca' was declared here -xc_cscan.F:346:72: - - 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) - | ^ -Warning: 'dfcada' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:115:33: - - 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn - | ^ -note: 'dfcada' was declared here -xc_cscan.F:323:72: - - 323 | dalphadn = 5d0/3d0*(p/ds-alpha)*tueg/((tueg+1d-4*ds)*ntot) - | ^ -Warning: 'alpha' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:28: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^ -note: 'alpha' was declared here -xc_cscan.F:338:72: - - 338 | dfcadg = dfcada*dalphadg - | ^ -Warning: 'dalphadg' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:58: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^ -note: 'dalphadg' was declared here -xc_cscan.F:330:72: - - 330 | dfcadn = dfcada*dalphadn - | ^ -Warning: 'dalphadn' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:49: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^ -note: 'dalphadn' was declared here -xc_cscan.F:346:72: - - 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) - | ^ -Warning: 'dalphadt' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:67: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^ -note: 'dalphadt' was declared here xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) @@ -20001,96 +20115,6 @@ 516 | if (.not.rtdb_get(rtdb,'dft:vdwalpha',MT_DBL,1,alpha)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -xc_pbe96.F:1420:72: - - 1420 | Ec = Ec+nepsc*qwght(n)*fac - | ^ -Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:30:26: - - 30 | double precision fac, facl - | ^ -note: 'fac' was declared here -xc_pbe96.F:934:13: - - 934 | if (id_cpbe.eq.3) then - | ^ -Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:24:31: - - 24 | integer ipol, nq, id_cpbe - | ^ -note: 'id_cpbe' was declared here -xc_pbe96.F:374:36: - - 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then - | ^ -Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:18: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'lfac' was declared here -xc_pbe96.F:1423:13: - - 1423 | if (nlfac) then - | ^ -Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:25: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'nlfac' was declared here -xc_pbe96.F:1169:72: - - 1169 | D + d3fAtnumdt2dA/fAtden - | ^ -Warning: 'dfatnumda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:107:51: - - 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA - | ^ -note: 'dfatnumda' was declared here -xc_pbe96.F:1169:72: - - 1169 | D + d3fAtnumdt2dA/fAtden - | ^ -Warning: 'dfatnumdt' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:107:40: - - 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA - | ^ -note: 'dfatnumdt' was declared here -xc_pbe96.F:1085:72: - - 1085 | fAtden3 = fAtden2*fAtden - | ^ -Warning: 'fatden2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:124:30: - - 124 | double precision fAtden2 - | ^ -note: 'fatden2' was declared here -xc_pbe96.F:1169:72: - - 1169 | D + d3fAtnumdt2dA/fAtden - | ^ -Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:34: - - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^ -note: 'd2fatnumdt2' was declared here -xc_pbe96.F:1181:72: - - 1181 | B (fAtden4) - | ^ -Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:48: - - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^ -note: 'd2fatnumdtda' was declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/xc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/xc' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -20210,32 +20234,31 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/util' Making all in grid make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' -Compiling grid_sic.F... Compiling grid_checks.F... +Compiling grid_sic.F... Compiling grid_balance.F... Compiling grid_rtrunc.F... Compiling grid_atom_type_info.F... Compiling grid_setquad.F... Compiling grid_setrad.F... Compiling grid_setang.F... -Compiling grid_invariant.F... Compiling grid_list.F... +Compiling grid_invariant.F... +Compiling grid_memory.F... Compiling grid_setspac_params.F... Compiling grid_acc_def.F... -Compiling grid_memory.F... Compiling grid_update_rtdb.F... Compiling grid_tasks.F... Compiling grid_gen_pts.F... -Compiling grid_setspac.F... Compiling grid_neighb.F... +Compiling grid_setspac.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 grid_loop.F... Compiling dftg_loop.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' grid_update_rtdb.F:33:66: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) @@ -20252,6 +20275,7 @@ 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) +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' grid_setrad.F:121:58: 46 | & tol_reset)) tol_reset = .true. @@ -20260,22 +20284,6 @@ 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -grid_acc_def.F:336:57: - - 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_acc_def.F:598:56: - - 420 | & job_grid_acc)) - | 2 -...... - 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). grid_init.F:83:22: 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) @@ -20300,6 +20308,22 @@ 151 | call ycopy(9,0d0,0,qrot, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +grid_acc_def.F:336:57: + + 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_acc_def.F:598:56: + + 420 | & job_grid_acc)) + | 2 +...... + 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -20379,6 +20403,24 @@ 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_quadv0a.F:237:34: + + 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes + | 1 +...... + 274 | call ga_dgop(2015, q_becke , ncenters, '+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +grid_sswold.F:91:72: + + 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 + | ^ +Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] +grid_sswold.F:36:26: + + 36 | double precision ass,distnc,distnn,wsum + | ^ +note: 'ass' was declared here grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -20443,24 +20485,6 @@ 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_sswold.F:91:72: - - 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 - | ^ -Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] -grid_sswold.F:36:26: - - 36 | double precision ass,distnc,distnn,wsum - | ^ -note: 'ass' was declared here grid_quadv0a.F:243:9: 243 | if(oprint_qbecke) then @@ -20471,16 +20495,6 @@ 63 | logical oprint_qbecke | ^ note: 'oprint_qbecke' was declared here -grid_quadv0b.F:467:72: - - 467 | & ttau_fde, kske, do_xdm) - | ^ -Warning: 'ilap_fde' may be used uninitialized [-Wmaybe-uninitialized] -grid_quadv0b.F:92:32: - - 92 | integer llap_fde, ilap_fde - | ^ -note: 'ilap_fde' was declared here grid_quadv0.F:819:72: 819 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) @@ -20551,6 +20565,16 @@ 126 | integer irdens_atom_fde, lrdens_atom_fde | ^ note: 'irdens_atom_fde' declared here +grid_quadv0b.F:467:72: + + 467 | & ttau_fde, kske, do_xdm) + | ^ +Warning: 'ilap_fde' may be used uninitialized [-Wmaybe-uninitialized] +grid_quadv0b.F:92:32: + + 92 | integer llap_fde, ilap_fde + | ^ +note: 'ilap_fde' was declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -20586,14 +20610,6 @@ 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -dftg_gridv0.F:195:9: - - 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) - | 2 -...... - 195 | & ldew))ldew=.true. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dftg_gridv0b.F:332:22: 294 | & natoms, 1,1,1, @@ -20602,6 +20618,22 @@ 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)) + | 2 +...... + 195 | & ldew))ldew=.true. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dftg_gridv0.F:33:28: 33 | . iga_dens, force, 0d0, 0, 1, natoms, @@ -20612,14 +20644,6 @@ 33 | . iga_dens, force, 0d0, 0, 1, natoms, | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) -dftg_gridv0b.F: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)) @@ -20734,12 +20758,6 @@ Compiling tddft_restart.F... Compiling tddft_s2.F... Compiling tddft_simpleso.F... -Compiling tddft_lanczos.F... -Compiling tddft_lanczos_tda.F... -Compiling tddft_dipole.F... -Compiling tddft_prod_v.F... -Compiling tddft_basis.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -20756,10 +20774,24 @@ 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_energy.F:163:54: +Compiling tddft_lanczos.F... +Compiling tddft_lanczos_tda.F... +Compiling tddft_dipole.F... +Compiling tddft_prod_v.F... +Compiling tddft_basis.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' +tddft_iguess.F:172:64: - 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 + 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 @@ -20780,54 +20812,6 @@ 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tddft_iguess.F:172:64: - - 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) - | 2 -...... - 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tddft_lanczos.F:144:10: - - 142 | 1 xc_active_save)) xc_active_save=.false. - | 2 - 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, - 144 | 1 calc_type_save)) calc_type_save=0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_lanczos.F:148:60: - - 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) - | 2 -...... - 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_basis.F:105:29: - - 61 | call int_init(rtdb, 1, cd_bas_han) - | 2 -...... - 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_restart.F:94:42: - - 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) - | 2 -...... - 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_analysis.F:241:46: - - 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) - | 2 -...... - 241 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -20836,14 +20820,6 @@ 151 | if (.not.rtdb_get(rtdb,'dft:cam_omega',mt_dbl,1,cam_omega)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tddft_analysis.F:1756:53: - - 1439 | + 1,osc_str)) then - | 2 -...... - 1756 | if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tddft_init.F:200:56: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -20860,14 +20836,6 @@ 202 | if (.not.rtdb_get(rtdb,'dft:nlxfac',mt_log,numfunc,nlxfac)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_analysis.F:1775:40: - - 1439 | + 1,osc_str)) then - | 2 -...... - 1775 | $ 'tddft:wgsrf_cosmo_vem',mt_dbl,1,wgsrf_cosmo_vem)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tddft_init.F:204:56: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -20884,14 +20852,6 @@ 206 | if (.not.rtdb_get(rtdb,'dft:nlcfac',mt_log,numfunc,nlcfac)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_analysis.F:1783:40: - - 1439 | + 1,osc_str)) then - | 2 -...... - 1783 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tddft_init.F:208:57: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -20924,6 +20884,54 @@ 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_analysis.F:241:46: + + 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) + | 2 +...... + 241 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_analysis.F:1756:53: + + 1439 | + 1,osc_str)) then + | 2 +...... + 1756 | if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_analysis.F:1775:40: + + 1439 | + 1,osc_str)) then + | 2 +...... + 1775 | $ 'tddft:wgsrf_cosmo_vem',mt_dbl,1,wgsrf_cosmo_vem)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_analysis.F:1783:40: + + 1439 | + 1,osc_str)) then + | 2 +...... + 1783 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_basis.F:105:29: + + 61 | call int_init(rtdb, 1, cd_bas_han) + | 2 +...... + 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +tddft_restart.F:94:42: + + 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) + | 2 +...... + 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_prod_v.F:161:51: 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) @@ -20948,6 +20956,22 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_lanczos.F:144:10: + + 142 | 1 xc_active_save)) xc_active_save=.false. + | 2 + 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, + 144 | 1 calc_type_save)) calc_type_save=0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_lanczos.F:148:60: + + 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) + | 2 +...... + 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_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' @@ -20990,6 +21014,23 @@ Compiling tddft_grad_get_dens.F... Compiling tddft_grad_compute_g.F... Compiling tddft_grad_grad_1e.F... +Compiling tddft_grad_grad_2e.F... +Compiling tddft_grad_make_2pdm.F... +Compiling tddft_grad_print_result.F... +Compiling tddft_grad_print_array.F... +Compiling tddft_grad_compute_energy.F... +Compiling tddft_grad_anti_symmetrize.F... +Compiling tddft_grad_gxc.F... +Compiling tddft_grad_irreg_acc.F... +Compiling tddft_grad_fxc_l.F... +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) tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -21014,30 +21055,14 @@ 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_grad_2e.F... -Compiling tddft_grad_make_2pdm.F... -Compiling tddft_grad_print_result.F... -Compiling tddft_grad_print_array.F... -Compiling tddft_grad_compute_energy.F... -Compiling tddft_grad_anti_symmetrize.F... -tddft_grad_input.F:45:19: +tddft_grad_compute_w.F:565:60: - 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) - | 2 + 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) + | 2 ...... - 45 | & 1,solve_thresh)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tddft_grad_gxc.F... -Compiling tddft_grad_irreg_acc.F... -Compiling tddft_grad_fxc_l.F... -Compiling tddft_grad_fix_exc.F... -Compiling tddft_grad_store_gradient.F... -Compiling tddft_grad_util_print.F... -Compiling tddft_grad_solve_load_x.F... -Compiling tddft_grad_solve_save_x.F... -Compiling tddft_grad_dxcdmat.F... -Compiling tddft_grad_dfxc.F... + 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -21046,6 +21071,38 @@ 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_grad_input.F:45:19: + + 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) + | 2 +...... + 45 | & 1,solve_thresh)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +tddft_grad_compute_g.F:823:42: + + 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) + | 2 +...... + 823 | call tddft_grad_print_array(1,1,g_wp_ao,dble(ipol)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_grad_compute_g.F:850:39: + + 587 | & g_d, dum, dum, g_rhs_xc, calc_type, + | 2 +...... + 850 | & dbl_mb(k_frc_df0), dum, idum, calc_type, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_grad_compute_g.F:932:47: + + 587 | & g_d, dum, dum, g_rhs_xc, calc_type, + | 2 +...... + 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) tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -21070,17 +21127,10 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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_quadv0b.F... -Compiling tddft_grad_mpole.F... -Compiling tddft_grad_dvxc.F... +Compiling tddft_grad_fix_exc.F... +Compiling tddft_grad_store_gradient.F... +Compiling tddft_grad_util_print.F... +Compiling tddft_grad_solve_load_x.F... tddft_grad_solve_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) @@ -21089,38 +21139,12 @@ 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_grad_compute_w.F:565:60: - - 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) - | 2 -...... - 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_grad_compute_g.F:823:42: - - 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) - | 2 -...... - 823 | call tddft_grad_print_array(1,1,g_wp_ao,dble(ipol)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_grad_compute_g.F:850:39: - - 587 | & g_d, dum, dum, g_rhs_xc, calc_type, - | 2 -...... - 850 | & dbl_mb(k_frc_df0), dum, idum, calc_type, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_grad_compute_g.F:932:47: - - 587 | & g_d, dum, dum, g_rhs_xc, calc_type, - | 2 -...... - 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_solve_save_x.F... +Compiling tddft_grad_dxcdmat.F... +Compiling tddft_grad_dfxc.F... +Compiling tddft_grad_quadv0b.F... +Compiling tddft_grad_dvxc.F... +Compiling tddft_grad_mpole.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft_grad' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.a tddft_gradient.o tddft_grad_init.o tddft_grad_input.o tddft_grad_finalize.o tddft_grad_print_info.o tddft_grad_ints.o tddft_grad_print_header.o tddft_grad_e.o tddft_grad_root_e.o tddft_grad_mo.o tddft_grad_xy.o tddft_grad_load_mo.o tddft_grad_load_xy.o tddft_grad_tp.o tddft_grad_compute_t.o tddft_grad_r.o tddft_grad_compute_r.o tddft_grad_trans_mo2ao.o tddft_grad_trans_ao2mo.o tddft_grad_mat_to_vec.o tddft_grad_solve.o tddft_grad_epsilon.o tddft_grad_solve_product.o tddft_grad_solve_precond.o tddft_grad_compute_p.o tddft_grad_compute_w.o tddft_grad_g.o tddft_grad_compute_dao.o tddft_grad_get_dens.o tddft_grad_compute_g.o tddft_grad_grad_1e.o tddft_grad_grad_2e.o tddft_grad_make_2pdm.o tddft_grad_print_result.o tddft_grad_print_array.o tddft_grad_compute_energy.o tddft_grad_anti_symmetrize.o tddft_grad_gxc.o tddft_grad_irreg_acc.o tddft_grad_fxc_l.o tddft_grad_fix_exc.o tddft_grad_irreg_acc.o tddft_grad_store_gradient.o tddft_grad_util_print.o tddft_grad_solve_load_x.o tddft_grad_solve_save_x.o tddft_grad_dxcdmat.o tddft_grad_dfxc.o tddft_grad_quadv0b.o tddft_grad_dvxc.o tddft_grad_mpole.o @@ -21176,22 +21200,6 @@ 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)) - | 2 -...... - 746 | & dbl_mb(k_efcc))) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_zora_rhos_so.F:851:49: - - 849 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 850 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 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) dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -21222,6 +21230,30 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here +dft_zora_EPR.F:47:32: + + 47 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dft_zora_rhos_so.F:746:15: + + 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) + | 2 +...... + 746 | & dbl_mb(k_efcc))) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_zora_rhos_so.F:851:49: + + 849 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) + | 2 + 850 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) + 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) zora_getv_so.F:282:72: 282 | g_dens(1)=g_dens0(1) @@ -21242,12 +21274,20 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -dft_zora_EPR.F:47:32: +dft_zora_NMR.F:1086:37: - 47 | & mt_log,1,do_prntNMRCS)) ! FA + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +...... + 1086 | $ giaoatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_NMR.F:66:32: + + 66 | & mt_log,1,do_prntNMRCS)) ! FA | 1 ...... - 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_zora_EPR.F:376:72: @@ -21260,22 +21300,6 @@ 339 | double precision toac(2),coeffpol,toscale | ^ note: 'coeffpol' was declared here -dft_zora_Hyperfine.F:1515:38: - - 1504 | $ 1,hfineatoms)) - | 2 -...... - 1515 | $ hfineatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_Hyperfine.F:48:32: - - 48 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 1504 | $ 1,hfineatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -21332,32 +21356,22 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). -dft_zora_NMR.F:1086:37: +dft_zora_Hyperfine.F:1515:38: - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 + 1504 | $ 1,hfineatoms)) + | 2 ...... - 1086 | $ giaoatoms,atomnr)) - | 1 + 1515 | $ hfineatoms,atomnr)) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_NMR.F:66:32: +dft_zora_Hyperfine.F:48:32: - 66 | & mt_log,1,do_prntNMRCS)) ! FA + 48 | & mt_log,1,do_prntNMRCS)) ! FA | 1 ...... - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 + 1504 | $ 1,hfineatoms)) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_zora_Hyperfine.F:814:72: - - 814 | & nexc) - | ^ -Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_Hyperfine.F:782:33: - - 782 | integer l_zetanuc,k_zetanuc - | ^ -note: 'k_zetanuc' declared here dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -21374,6 +21388,16 @@ 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +dft_zora_Hyperfine.F:814:72: + + 814 | & nexc) + | ^ +Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_Hyperfine.F:782:33: + + 782 | integer l_zetanuc,k_zetanuc + | ^ +note: 'k_zetanuc' declared here dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) @@ -21452,21 +21476,6 @@ Compiling zmat_compare.F... Compiling elem_compare.F... Compiling calc_array_partitioning.F... -zmat_checksum.F:44:72: - - 44 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_max_abs_elem.F:47:72: - - 47 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -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) pack_buffer2ga.F:138:39: 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -21503,24 +21512,19 @@ 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: +zmat_max_abs_elem.F:47:72: - 451 | $ call errquit (pname//"size of evecs must match size of mat") + 47 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_diag.F:66:72: +zmat_spectral_range.F:55:72: - 66 | $ call errquit (pname//"size of evecs must match size of mat") + 55 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_diag.F:701:72: +zmat_checksum.F:44:72: - 701 | $ call errquit (pname//"size of evecs must match size of mat") + 44 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) matutils.F:458:72: @@ -21571,6 +21575,26 @@ 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 @@ -21653,14 +21677,6 @@ 122 | call errquit (pname//"bad data type for g_full",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) -rt_tddft_calc_dip_contribs.F:207:25: - - 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) - | 2 -...... - 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). rt_tddft_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -21691,6 +21707,14 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_calc_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) @@ -21707,42 +21731,6 @@ 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_complex_evals.F:246:29: - - 242 | call ga_brdcst(100001, diff, msglen, 0) - | 2 -...... - 246 | call ga_brdcst(100002, imax, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -rt_tddft_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_calc.F:363:31: 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) @@ -21751,26 +21739,6 @@ 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_project.F:221:72: - - 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:223:72: - - 223 | $ g_zaproj, g_zb, g_zaback, lherm) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:368:72: - - 368 | $ g_za, g_movecs_gs, g_zaproj) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:370:72: - - 370 | $ g_zaproj, g_movecs_gs, g_zaback) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -21801,6 +21769,42 @@ 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_complex_evals.F:246:29: + + 242 | call ga_brdcst(100001, diff, msglen, 0) + | 2 +...... + 246 | call ga_brdcst(100002, imax, msglen, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +rt_tddft_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_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -21866,6 +21870,26 @@ 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_project.F:221:72: + + 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_project.F:223:72: + + 223 | $ g_zaproj, g_zb, g_zaback, lherm) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_project.F:368:72: + + 368 | $ g_za, g_movecs_gs, g_zaproj) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_project.F:370:72: + + 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_spatial_potential.F:111:22: 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// @@ -21916,14 +21940,6 @@ 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)) @@ -21932,6 +21948,14 @@ 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +rt_tddft_input_visualization.F:131:59: + + 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) + | 2 +...... + 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -22115,14 +22139,14 @@ Compiling prop_magnus_ord2_interpol.F... Compiling prop_magnus_ord2_step.F... Compiling prop_rk4.F... -exp_diag.F:66:72: +exp_pseries.F:81:72: - 66 | $ call errquit (pname//"n1 must equal n2") + 81 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -exp_pseries.F:81:72: +exp_diag.F:66:72: - 81 | $ call errquit (pname//"n1 must equal n2") + 66 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/rt_tddft/propagators' @@ -22370,14 +22394,6 @@ 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)). -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)). rimp2_e_mem.F:124:12: 59 | $ 'RIMP2_E_Mem: Unable to allocate minimal GA', 0, GA_ERR) @@ -22386,6 +22402,14 @@ 124 | $ Mem_Avail, MA_ERR) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +rimp2.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_denom.F... Compiling sum_pairs.F... Compiling xf3ci_s12a.F... @@ -22786,6 +22810,15 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/tropt' Compiling tropt_drv.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/tropt' +Compiling tropt_input.F... +tropt_input.F:48:59: + + 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) + | 2 +...... + 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tropt_drv.F:2288:11: 1868 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) @@ -22809,15 +22842,6 @@ 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling tropt_input.F... -tropt_input.F:48:59: - - 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) - | 2 -...... - 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/tropt' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/tropt' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/liboptim.lock @@ -22953,36 +22977,36 @@ 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cphf_solve4.F:153:11: +cphf_solve.F:156:11: - 151 | $ precond_tol)) precond_tol=1d-4 + 152 | $ lshift)) lshift=0.0d0 | 2 - 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, - 153 | $ max_precond_iter)) max_precond_iter = 100 +...... + 156 | $ max_precond_iter)) max_precond_iter = 100 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve4.F:206:61: +cphf_solve.F:198:61: - 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_solve.F:156:11: +cphf_solve4.F:153:11: - 152 | $ lshift)) lshift=0.0d0 + 151 | $ precond_tol)) precond_tol=1d-4 | 2 -...... - 156 | $ max_precond_iter)) max_precond_iter = 100 + 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, + 153 | $ max_precond_iter)) max_precond_iter = 100 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve.F:198:61: +cphf_solve4.F:206:61: - 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve2.F:166:11: @@ -23068,8 +23092,6 @@ Compiling ccsd_input.F... Compiling ccsd_graddrv.F... Compiling ccsd_zvecs.F... -Compiling ccsd_pzamp.F... -Compiling ccsd_zsig1.F... ccsd_get_param.F:21:22: 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. @@ -23078,58 +23100,6 @@ 21 | $ MT_INT, 1, maxit)) maxit = 20 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qstat.F:182:34: - - 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') - | 2 -...... - 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ccsd_iterdrv2.F:173:60: - - 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) - | 2 -...... - 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -ccsd_iterdrv2.F:243:60: - - 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 2 -...... - 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling ccsd_zsig2.F... -Compiling ccsd_z2pm.F... -Compiling ccsd_tzinta.F... -Compiling ccsd_tzintb.F... -aoccsd2.F:319:11: - - 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) - | 2 -...... - 319 | A ccsd_omp_threads)) ccsd_omp_threads=0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -ccsd_driver.F:357:57: - - 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) - | 2 -...... - 357 | If ( .NOT. RTDB_Get(RTDB, 'scf:energy', MT_Dbl, 1, RefEner) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ccsd_driver.F:384:20: - - 132 | $ occ_frozen)) - | 2 -...... - 384 | $ MT_Dbl, 1, EMP2) ) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -23194,6 +23164,60 @@ 154 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +qstat.F:182:34: + + 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') + | 2 +...... + 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ccsd_driver.F:357:57: + + 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) + | 2 +...... + 357 | If ( .NOT. RTDB_Get(RTDB, 'scf:energy', MT_Dbl, 1, RefEner) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ccsd_driver.F:384:20: + + 132 | $ occ_frozen)) + | 2 +...... + 384 | $ MT_Dbl, 1, EMP2) ) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_pzamp.F... +Compiling ccsd_zsig1.F... +Compiling ccsd_zsig2.F... +Compiling ccsd_z2pm.F... +Compiling ccsd_tzintb.F... +Compiling ccsd_tzinta.F... +ccsd_iterdrv2.F:173:60: + + 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) + | 2 +...... + 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +ccsd_iterdrv2.F:243:60: + + 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) + | 2 +...... + 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +aoccsd2.F:319:11: + + 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) + | 2 +...... + 319 | A ccsd_omp_threads)) ccsd_omp_threads=0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). ccsd_t2pm.F:436:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) @@ -23218,7 +23242,6 @@ 596 | if (eaf_write(sxy_hl,faddr,eri1,blocksize).ne.0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_mem.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -23354,6 +23377,7 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling ccsd_mem.F... Compiling ccsd_pstat.F... Compiling convert_single_double.F... Compiling ccsd_aosig.F... @@ -23399,14 +23423,6 @@ Compiling vib_zone_input.F... Compiling vib_input.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/vib' -vib_rdinp.F:95:44: - - 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then - | 2 -...... - 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). vib_input.F:70:51: 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) @@ -23435,14 +23451,22 @@ 46 | double precision Temp | ^ note: 'temp' was declared here -vib_zone_input.F:138:26: +vib_rdinp.F:95:44: - 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) - | 2 + 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then + | 2 ...... - 138 | > dbl_mb(kvs(1)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +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_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) @@ -23451,14 +23475,14 @@ 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -vib_istep.F:252:33: +vib_zone_input.F:138:26: - 248 | & mt_dbl,1,step_size)) then - | 2 + 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) + | 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)). + 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) @@ -23699,39 +23723,51 @@ Compiling pre_charge.F... Compiling pre_check.F... Compiling pre_collaps.F... -Compiling pre_dih.F... Compiling pre_crop.F... +Compiling pre_dih.F... Compiling pre_dihimp.F... Compiling pre_dihsel.F... -Compiling pre_dimens.F... Compiling pre_disres.F... -Compiling pre_dummy.F... +Compiling pre_dimens.F... Compiling pre_equiv.F... +Compiling pre_dummy.F... Compiling pre_excl.F... Compiling pre_ffield.F... Compiling pre_fix.F... Compiling pre_frgsiz.F... -Compiling pre_gensgm.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_master.F... Compiling pre_links.F... +Compiling pre_master.F... Compiling pre_merge.F... +pre_admin.F:178:72: + + 178 | return + | ^ +Warning: '__result_pre_admin' may be used uninitialized [-Wmaybe-uninitialized] +pre_admin.F:1:32: + + 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) + | ^ +note: '__result_pre_admin' was declared here Compiling pre_misfit.F... Compiling pre_mkfrg.F... -Compiling pre_mklist.F... Compiling pre_mknoe.F... -Compiling pre_mkrst.F... +Compiling pre_mklist.F... Compiling pre_mkseq.F... +Compiling pre_mksgm.F... +Compiling pre_mkrst.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_mktop.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -23740,18 +23776,6 @@ 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling pre_mksgm.F... -pre_admin.F:178:72: - - 178 | return - | ^ -Warning: '__result_pre_admin' may be used uninitialized [-Wmaybe-uninitialized] -pre_admin.F:1:32: - - 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) - | ^ -note: '__result_pre_admin' was declared here -Compiling pre_mktop.F... Compiling pre_modify.F... Compiling pre_multip.F... Compiling pre_namiup.F... @@ -23760,6 +23784,9 @@ Compiling pre_nucleic.F... Compiling pre_orient.F... Compiling pre_params.F... +Compiling pre_parcnv.F... +Compiling pre_paths.F... +Compiling pre_paths2.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -23780,12 +23807,8 @@ 14 | character*1 altloc,chain | ^ note: 'chain[1]{lb: 1 sz: 1}' was declared here -Compiling pre_parcnv.F... -Compiling pre_paths.F... -Compiling pre_paths2.F... Compiling pre_pdbseq.F... Compiling pre_pdbsiz.F... -Compiling pre_protein.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -23812,7 +23835,6 @@ 1885 | if(.not.rtdb_put(irtdb,'prep:icount',mt_int,ncount,icount)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling pre_rdgeom.F... pre_input.F:1890:52: 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) @@ -23837,12 +23859,14 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling pre_protein.F... +Compiling pre_rdgeom.F... Compiling pre_rdpdb.F... Compiling pre_rstmod.F... Compiling pre_rdrst.F... Compiling pre_rdseq.F... -Compiling pre_rdsgm.F... Compiling pre_removw.F... +Compiling pre_rdsgm.F... Compiling pre_rename.F... Compiling pre_repeat.F... Compiling pre_rot.F... @@ -23851,6 +23875,22 @@ Compiling pre_rtdbin.F... Compiling pre_rtdbsq.F... Compiling pre_select.F... +pre_collaps.F:45:26: + + 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) + | ^ +Warning: 'tran[0]' is used uninitialized [-Wuninitialized] +pre_collaps.F:45:26: Warning: 'tran[1]' is used uninitialized [-Wuninitialized] +pre_collaps.F:278:72: + + 278 | xs(k,i)=xs(k,i)+root*tran(k) + | ^ +Warning: 'tran[2]' may be used uninitialized [-Wmaybe-uninitialized] +pre_collaps.F:45:26: + + 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) + | ^ +note: 'tran[2]' was declared here Compiling pre_seqsiz.F... Compiling pre_sgmfil.F... Compiling pre_sgmndx.F... @@ -23903,22 +23943,6 @@ Compiling pre_sgmsiz.F... Compiling pre_short.F... Compiling pre_slvnum.F... -pre_collaps.F:45:26: - - 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) - | ^ -Warning: 'tran[0]' is used uninitialized [-Wuninitialized] -pre_collaps.F:45:26: Warning: 'tran[1]' is used uninitialized [-Wuninitialized] -pre_collaps.F:278:72: - - 278 | xs(k,i)=xs(k,i)+root*tran(k) - | ^ -Warning: 'tran[2]' may be used uninitialized [-Wmaybe-uninitialized] -pre_collaps.F:45:26: - - 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) - | ^ -note: 'tran[2]' was declared here Compiling pre_slvrd.F... Compiling pre_slvsiz.F... Compiling pre_solvat.F... @@ -23932,11 +23956,11 @@ Compiling pre_wrtnam.F... Compiling pre_wrtnoe.F... Compiling pre_wrtpdb.F... -Compiling pre_wrtpmf.F... Compiling pre_wrtpov.F... +Compiling pre_wrtpmf.F... Compiling pre_wrtrst.F... -Compiling pre_wrtseq.F... Compiling pre_wrtsgm.F... +Compiling pre_wrtseq.F... Compiling pre_wrttop.F... Compiling pre_wrtxyz.F... Compiling pre_impctr.F... @@ -23983,52 +24007,52 @@ Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... Compiling esp_jacobi.F... -esp_rtdbin.F:67:53: +esp_input.F:441:53: - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... - 67 | if(.not.rtdb_get(irtdb,'esp:radius',mt_dbl,107,radius)) then + 441 | if(.not.rtdb_put(irtdb,'esp:radius',mt_dbl,107,radius)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -esp_rtdbin.F:176:51: +esp_input.F:444:51: - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... - 176 | if(.not.rtdb_get(irtdb,'esp:nconst',mt_int,1,nconst)) nconst=0 + 444 | if(.not.rtdb_put(irtdb,'esp:nconst',mt_int,1,nconst)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -esp_rtdbin.F:182:54: +esp_input.F:451:54: - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... - 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) + 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -esp_input.F:441:53: +esp_rtdbin.F:67:53: - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... - 441 | if(.not.rtdb_put(irtdb,'esp:radius',mt_dbl,107,radius)) + 67 | if(.not.rtdb_get(irtdb,'esp:radius',mt_dbl,107,radius)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -esp_input.F:444:51: +esp_rtdbin.F:176:51: - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... - 444 | if(.not.rtdb_put(irtdb,'esp:nconst',mt_int,1,nconst)) + 176 | if(.not.rtdb_get(irtdb,'esp:nconst',mt_int,1,nconst)) nconst=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -esp_input.F:451:54: +esp_rtdbin.F:182:54: - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... - 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) + 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) esp_grid.F:70:31: @@ -24090,14 +24114,14 @@ Compiling nucdd_cont.F... Compiling nucdd_calc.F... Compiling oned_calc.F... -Compiling onedd_cont.F... Compiling get_wdens.F... +Compiling onedd_cont.F... Compiling onedd_calc.F... Compiling hess_dipder.F... Compiling twodd_cont.F... Compiling twodd_coul_ex.F... -Compiling shell_fock_build.F... Compiling shell_fock_build_cam.F... +Compiling shell_fock_build.F... Compiling hess_cphf.F... Compiling hess_pxfy.F... Compiling hess_sxsy.F... @@ -24144,6 +24168,14 @@ 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +sx_dra.F:105:51: + + 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) + | 2 +...... + 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -24160,14 +24192,6 @@ 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -sx_dra.F:105:51: - - 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) - | 2 -...... - 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) @@ -24215,8 +24239,8 @@ 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) -make[6]: Leaving 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' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libhessian.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o @@ -24260,8 +24284,8 @@ Compiling bserch.F... Compiling readh.F... Compiling selci_renorm.f... -Compiling selci_swrite.f... Compiling selci_sread.f... +Compiling selci_swrite.f... Compiling pkcon.F... Compiling wthcon.f... Compiling wtconf.f... @@ -24282,9 +24306,31 @@ Compiling conf.F... Compiling ci.F... Compiling initci.F... +tqlrat.f:145:72: + + 145 | h = g * p / r + | ^ +Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] +tqlrat.f:49:24: + + 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag + | ^ +note: 'b' was declared here +tqlrat.f:108:16: + + 108 | if (e2(m) .le. c) go to 120 + | ^ +Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] +tqlrat.f:49:26: + + 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag + | ^ +note: 'c' was declared here Compiling rdhead.F... Compiling load.F... Compiling loada.F... +Compiling mkinta.F... +Compiling pconls.F... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -24343,9 +24389,7 @@ 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 mkinta.F... Compiling makeh.F... -Compiling pconls.F... Compiling mkindb.f... Compiling eij.F... Compiling eijeji.F... @@ -24354,8 +24398,8 @@ Compiling loadg.F... Compiling getij.F... Compiling makehs.F... -Compiling loadab.F... Compiling eirerj.F... +Compiling loadab.F... Compiling couple.c... Compiling gtijkl.F... Compiling eijkj.F... @@ -24363,8 +24407,24 @@ Compiling eijil.F... Compiling mknsneed.F... Compiling eijkl.F... -Compiling putinb.F... -Compiling inicij.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)) @@ -24375,7 +24435,6 @@ 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) | 1 Warning: Type mismatch in argument 'ixstak' at (1); passed REAL(8) to INTEGER(8) -Compiling ointer.F... conf.F:171:54: 115 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -24409,73 +24468,57 @@ 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) +Compiling putinb.F... +Compiling inicij.F... +Compiling ointer.F... Compiling oeq.f... Compiling selci_select.F... -tqlrat.f:145:72: - - 145 | h = g * p / r - | ^ -Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] -tqlrat.f:49:24: - - 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag - | ^ -note: 'b' was declared here -tqlrat.f:108:16: - - 108 | if (e2(m) .le. c) go to 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -tqlrat.f:49:26: - - 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag - | ^ -note: 'c' was declared here -davids.F:185:26: - - 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) - | 2 -...... - 185 | call ga_brdcst(102, ndone, mitob(1), 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) Compiling selci.F... -Compiling anal.F... Compiling ptidy.F... +Compiling anal.F... Compiling mkindx.F... Compiling slect.F... Compiling tester.F... Compiling mkdele.F... Compiling mkvc.F... -selci_select.F:45:24: +Compiling e0mp2.F... +Compiling mpdele.F... +Compiling stool.F... +Compiling restk.F... +Compiling restin.F... +Compiling orbanal.F... +selci.F:110:59: - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 - 44 | call ga_brdcst(9,iwpt,mitob(1),0) - 45 | call ga_brdcst(10,repnuc,lencib,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -selci_select.F:122:25: + 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) + | 2 +...... + 110 | if (.not. rtdb_get(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +selci.F:186:64: - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 + 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 2 ...... - 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ - | 1 + 186 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +selci.F:224:64: + + 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 2 +...... + 224 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +selci.F:228:29: + + 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 2 +...... + 228 | $ mt_dbl, nroot, rootspt)) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling stool.F... -Compiling mpdele.F... -Compiling e0mp2.F... ptidy.F:46:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) @@ -24508,43 +24551,22 @@ 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 restk.F... -Compiling restin.F... -Compiling orbanal.F... -Compiling selci_hpp.F... -selci.F:110:59: - - 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) - | 2 -...... - 110 | if (.not. rtdb_get(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -selci.F:186:64: - - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 -...... - 186 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci.F:224:64: +selci_select.F:45:24: - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 -...... - 224 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci.F:228:29: + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 + 44 | call ga_brdcst(9,iwpt,mitob(1),0) + 45 | call ga_brdcst(10,repnuc,lencib,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +selci_select.F:122:25: - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 ...... - 228 | $ mt_dbl, nroot, rootspt)) - | 1 + 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling mxma.f... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -24577,6 +24599,8 @@ 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling selci_hpp.F... +Compiling mxma.f... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/selci' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/selci' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libselci.lock @@ -24666,6 +24690,14 @@ 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)). ao_rdm_read.F:123:72: 123 | return @@ -24676,14 +24708,16 @@ 1 | logical function ao_rdm_read(filename,basis, g_dens) | ^ note: '__result_ao_rdm_read' was declared here -dplot_dos.F:86:11: +dplot.F:448:72: - 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)). + 448 | Call ycopy(3*nAtom,Dbl_mb(k_xyz),1,Dbl_mb(k_Grid+3*Atom_Off),1) + | ^ +Warning: 'atom_off' may be used uninitialized [-Wmaybe-uninitialized] +dplot.F:44:61: + + 44 | Integer nGrid,k_Grid,l_Grid,nPoint,nAtom,iAtom,Atom_Off + | ^ +note: 'atom_off' was declared here get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -24731,16 +24765,6 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dplot.F:448:72: - - 448 | Call ycopy(3*nAtom,Dbl_mb(k_xyz),1,Dbl_mb(k_Grid+3*Atom_Off),1) - | ^ -Warning: 'atom_off' may be used uninitialized [-Wmaybe-uninitialized] -dplot.F:44:61: - - 44 | Integer nGrid,k_Grid,l_Grid,nPoint,nAtom,iAtom,Atom_Off - | ^ -note: 'atom_off' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/dplot' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/dplot' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdplot.lock @@ -24760,9 +24784,9 @@ Compiling mp2_make_tot_wdens.F... Compiling mp2_make_dip_mom.F... Compiling mp2_pstat.F... -Compiling mp2_input.F... Compiling mp2_make_piy.F... Compiling mp2_make_nos.F... +Compiling mp2_input.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mp2_grad' mp2_input.F:126:56: @@ -24820,20 +24844,20 @@ Compiling mp2_lai_fock_uhf.F... Compiling mp2_memory.F... Compiling mp2_make_tuhf.F... -mp2_wijab_uhf.F:102:55: +mp2_pijab_uhf.F:109:55: - 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mp2_pijab_uhf.F:109:55: +mp2_wijab_uhf.F:102:55: - 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_lai_uhf.F:84:55: @@ -24923,15 +24947,15 @@ Compiling hnd_efgmap_z4.F... Compiling hnd_elfmap.F... Compiling hnd_elpmap.F... -Compiling hnd_eldmap.F... Compiling hnd_elpiso.F... +Compiling hnd_eldmap.F... Compiling hnd_spind.F... Compiling hnd_elfcon.F... Compiling hnd_elfcon_symm.F... Compiling hnd_mtpcon.F... Compiling hnd_mtpole.F... -Compiling prop_input.F... Compiling prop.F... +Compiling prop_input.F... Compiling prp.F... Compiling hnd_mulken.F... Compiling wnbofile.F... @@ -24959,8 +24983,6 @@ Compiling aoresponse_driver.F... Compiling aoresponse_driver_new.F... Compiling int_mpole_1ega.F... -Compiling aoresponse.F... -Compiling aoresponse_beta.F... prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -24969,6 +24991,14 @@ 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +hnd_spind.F:214:59: + + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 2 +...... + 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) @@ -24985,46 +25015,6 @@ 876 | if(.not.inp_f(f3(i))) exit | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -hnd_efgmap.F:115:15: - - 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) - | 2 -...... - 115 | & dbl_mb(k_efcc))) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_efgmap.F:255:49: - - 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_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)) - | 2 -...... - 140 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -hnd_elfmap.F:275:44: - - 274 | call ecce_print1('EField components',MT_DBL,elf,3) - | 2 - 275 | call ecce_print1('EField',MT_DBL,elfld,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling aor_write_roadata.F... hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -25041,7 +25031,14 @@ 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 aoresponse_beta2.F... +aoresponse_driver_new.F:256:21: + + 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 +...... + 256 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -25050,11 +25047,6 @@ 147 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling fiao_f1_movecs.F... -Compiling aor_r1_tensor.F... -Compiling aor_r1_tensor_giao.F... -Compiling aor_r1_beta.F... -Compiling aor_r1_beta_anl.F... hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) @@ -25063,22 +25055,37 @@ 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_giaox.F:287:64: +hnd_efgmap.F:115:15: - 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 + 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) + | 2 ...... - 287 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -hnd_giaox.F:832:60: + 115 | & dbl_mb(k_efcc))) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hnd_efgmap.F:255:49: - 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) - | 2 - 831 | call ecce_print1('shielding anisotropy',MT_DBL,aniso,1) - 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) + | 2 + 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) + 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_elfmap.F:140:35: + + 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) + | 2 +...... + 140 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +hnd_elfmap.F:275:44: + + 274 | call ecce_print1('EField components',MT_DBL,elf,3) + | 2 + 275 | call ecce_print1('EField',MT_DBL,elfld,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -25095,14 +25102,23 @@ 942 | if (.not.ga_destroy(g_vectors)) call | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -aoresponse_driver_new.F:256:21: +hnd_giaox.F:287:64: - 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 + 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 ...... - 256 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 287 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +hnd_giaox.F:832:60: + + 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) + | 2 + 831 | call ecce_print1('shielding anisotropy',MT_DBL,aniso,1) + 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling aoresponse.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -25123,25 +25139,6 @@ 45 | integer nblocks | ^ note: 'nblocks' was declared here -aoresponse.F:636:58: - - 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 2 -...... - 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling fiao_b1_movecs.F... -Compiling get_vecB1.F... -Compiling giao_b1_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)). hnd_mtpole.F:485:60: 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) @@ -25150,23 +25147,6 @@ 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling get_vecF1.F... -fiao_f1_movecs.F:333:56: - - 290 | & mt_int, 1,index4cphf)) call - | 2 -...... - 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -aoresponse_beta2.F:452:58: - - 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hnd_mtpole.F:938:72: 938 | do i = 1, ndens @@ -25177,8 +25157,24 @@ 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here -Compiling aor_get_fiaoints.F... -Compiling aor_get_giaoints.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 aoresponse_beta.F... +Compiling aor_write_roadata.F... +Compiling aoresponse_beta2.F... +Compiling fiao_f1_movecs.F... +Compiling aor_r1_tensor.F... +Compiling aor_r1_tensor_giao.F... +Compiling aor_r1_beta.F... +Compiling aor_r1_beta_anl.F... wshldfile.F:296:72: 296 | open (lfn, file=fname_shield, status='unknown') @@ -25189,38 +25185,16 @@ 73 | integer lfn | ^ note: 'lfn' was declared here -fiao_b1_movecs.F:217:26: - - 159 | & mt_int, 1,ndata)) call - | 2 -...... - 217 | & mt_log, 1,.true.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling aoresponse_giao_rhs.F... -Compiling get_alfaorbeta_reim.F... -giao_b1_movecs.F:355:26: - - 217 | & mt_int, 1,ndata)) call - | 2 -...... - 355 | & mt_log, 1,.true.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling CalcPerturbedTDPmat1.F... -Compiling CalcPerturbedTDPmat1_opt.F... -Compiling localization_driver.F... -whypfile.F:302:72: +giaofock.F:930:72: - 302 | open (lfn, file=fname_hyp, status='unknown') + 930 | g_dens=g_dens0 | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -whypfile.F:82:17: +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: - 82 | integer lfn - | ^ -note: 'lfn' was declared here -Compiling ibo_localization.F... + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here wgshiftfile.F:316:72: 316 | open (lfn, file=fname_gshift, status='unknown') @@ -25231,25 +25205,6 @@ 85 | integer lfn | ^ note: 'lfn' was declared here -Compiling pm_localization.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 hnd_vec_write.F... -Compiling giao_b1_movecs_tools.F... -aoresponse_giao_rhs.F:294:64: - - 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -25274,16 +25229,6 @@ 1067 | & mt_int,nat_slc,atomnr)) | 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 hnd_efgmap_z4.F:316:15: 316 | & dbl_mb(k_efcc))) call @@ -25300,49 +25245,6 @@ 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) -Compiling aor_r1_beta_anl_tools.F... -Compiling task_raman.F... -Compiling raman_input.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 -localization_driver.F:496:53: - - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 -...... - 496 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, g_uc(i), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localization_driver.F:542:53: - - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 -...... - 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling raman.F... -Compiling waimfile.F... -Compiling hnd_eldmap_grid.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 prop_moldenfile.F... -Compiling prop_grid.F... -Compiling prop_polfromsos.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -25367,110 +25269,128 @@ 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_eldmap_grid.F:111:35: +giaofock.F:930:72: - 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: + 930 | g_dens=g_dens0 + | ^ +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: - 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) - | 2 -...... - 618 | $ , MT_DBL,1,etot)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -get_alfaorbeta_reim.F:405:72: + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here +Compiling giao_b1_movecs.F... +Compiling fiao_b1_movecs.F... +Compiling get_vecB1.F... +Compiling get_vecF1.F... +Compiling aor_get_fiaoints.F... +Compiling aor_get_giaoints.F... +Compiling aoresponse_giao_rhs.F... +Compiling get_alfaorbeta_reim.F... +Compiling CalcPerturbedTDPmat1.F... +Compiling CalcPerturbedTDPmat1_opt.F... +giaofock.F:151:72: - 405 | ahi(3) = ind1 + 151 | cam_beta1 =factor_cam*cam_beta | ^ -Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:367:25: +Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:42:33: - 367 | & caseAO,ind1,ind2 - | ^ -note: 'ind1' was declared here -get_alfaorbeta_reim.F:411:72: + 42 | double precision factor_cam,cam_alpha1,cam_beta1 + | ^ +note: 'factor_cam' was declared here +giaofock.F:127:72: - 411 | bhi(3) = ind2 + 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb | ^ -Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:367:30: +Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:23:23: - 367 | & caseAO,ind1,ind2 - | ^ -note: 'ind2' was declared here -prop_grid.F:38:55: + 23 | integer npol,ntot + | ^ +note: 'ntot' was declared here +aoresponse_giao_rhs.F:294:64: - 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then - | 2 + 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 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)). -ibo_localization.F:633:9: - - 633 | if(noff+n1 > nbf) call errquit (pname// - | ^ -Warning: 'noff' may be used uninitialized [-Wmaybe-uninitialized] -ibo_localization.F:66:33: - - 66 | integer n1, n2, nsing, noff - | ^ -note: 'noff' declared here -ibo_localization.F:633:9: - - 633 | if(noff+n1 > nbf) call errquit (pname// - | ^ -Warning: 'n1' may be used uninitialized [-Wmaybe-uninitialized] -ibo_localization.F:66:16: + 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)). +giao_b1_movecs.F:355:26: - 66 | integer n1, n2, nsing, noff - | ^ -note: 'n1' declared here -ibo_localization.F:643:72: + 217 | & mt_int, 1,ndata)) call + | 2 +...... + 355 | & mt_log, 1,.true.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +aoresponse.F:636:58: - 643 | do jmo = 1,n2 - | ^ -Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] -ibo_localization.F:66:20: + 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 2 +...... + 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling localization_driver.F... +Compiling ibo_localization.F... +Compiling pm_localization.F... +Compiling hnd_vec_write.F... +Compiling giao_b1_movecs_tools.F... +fiao_f1_movecs.F:333:56: - 66 | integer n1, n2, nsing, noff - | ^ -note: 'n2' declared here -giaofock.F:930:72: + 290 | & mt_int, 1,index4cphf)) call + | 2 +...... + 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling aor_r1_beta_anl_tools.F... +fiao_b1_movecs.F:217:26: - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:31: + 159 | & mt_int, 1,ndata)) call + | 2 +...... + 217 | & mt_log, 1,.true.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling task_raman.F... +Compiling raman_input.F... +aor_get_giaoints.F:269:61: - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here -get_alfaorbeta_reim.F:241:72: + 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +aoresponse_beta2.F:452:58: - 241 | ahi(3) = ind1 - | ^ -Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:206:25: + 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +aoresponse_beta.F:568:58: - 206 | & caseAO,ind1,ind2 - | ^ -note: 'ind1' was declared here -get_alfaorbeta_reim.F:247:72: + 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +aor_r1_tensor.F:391:72: - 247 | bhi(3) = ind2 + 391 | & g_temp) ! in : scratch GA array | ^ -Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:206:30: +Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] +aor_r1_tensor.F:128:52: - 206 | & caseAO,ind1,ind2 - | ^ -note: 'ind2' was declared here + 128 | double precision ga_trace_diag,coeffre,coeffim + | ^ +note: 'coeffim' was declared here hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -25495,65 +25415,39 @@ 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: +get_alfaorbeta_reim.F:405:72: - 151 | cam_beta1 =factor_cam*cam_beta + 405 | ahi(3) = ind1 | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:42:33: +Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:367:25: - 42 | double precision factor_cam,cam_alpha1,cam_beta1 - | ^ -note: 'factor_cam' was declared here -giaofock.F:127:72: + 367 | & caseAO,ind1,ind2 + | ^ +note: 'ind1' was declared here +get_alfaorbeta_reim.F:411:72: - 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + 411 | bhi(3) = ind2 | ^ -Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:23:23: - - 23 | integer npol,ntot - | ^ -note: 'ntot' was declared here -raman.F:576:61: - - 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) - | 2 -...... - 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -raman.F:1164:31: - - 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -...... - 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -task_raman.F:525:51: +Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:367:30: - 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: + 367 | & caseAO,ind1,ind2 + | ^ +note: 'ind2' was declared here +Compiling raman.F... +Compiling waimfile.F... +Compiling hnd_eldmap_grid.F... +Compiling prop_moldenfile.F... +Compiling prop_grid.F... +Compiling prop_polfromsos.F... +raman_input.F:93:58: - 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 + 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) | 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.)) - | 1 -...... - 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)). giaofock.F:503:72: @@ -25575,6 +25469,22 @@ 366 | integer npol,ntot | ^ note: 'ntot' was declared here +localization_driver.F:496:53: + + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 +...... + 496 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, g_uc(i), + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +localization_driver.F:542:53: + + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 +...... + 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -25623,6 +25533,120 @@ 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) +get_alfaorbeta_reim.F:241:72: + + 241 | ahi(3) = ind1 + | ^ +Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:206:25: + + 206 | & caseAO,ind1,ind2 + | ^ +note: 'ind1' was declared here +get_alfaorbeta_reim.F:247:72: + + 247 | bhi(3) = ind2 + | ^ +Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:206:30: + + 206 | & caseAO,ind1,ind2 + | ^ +note: 'ind2' was declared here +ibo_localization.F:633:9: + + 633 | if(noff+n1 > nbf) call errquit (pname// + | ^ +Warning: 'noff' may be used uninitialized [-Wmaybe-uninitialized] +ibo_localization.F:66:33: + + 66 | integer n1, n2, nsing, noff + | ^ +note: 'noff' declared here +ibo_localization.F:633:9: + + 633 | if(noff+n1 > nbf) call errquit (pname// + | ^ +Warning: 'n1' may be used uninitialized [-Wmaybe-uninitialized] +ibo_localization.F:66:16: + + 66 | integer n1, n2, nsing, noff + | ^ +note: 'n1' declared here +ibo_localization.F:643:72: + + 643 | do jmo = 1,n2 + | ^ +Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] +ibo_localization.F:66:20: + + 66 | integer n1, n2, nsing, noff + | ^ +note: 'n2' declared here +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)). +giao_b1_movecs_tools.F:78:60: + + 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) + | 1 +...... + 758 | $ calc_type_save)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +task_raman.F:525:51: + + 487 | & rmmodes*4, rminfo(1,1))) + | 2 +...... + 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_raman.F:1268:14: + + 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 + | 2 +...... + 1268 | $ gamwidth_in)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +prop_grid.F:38:55: + + 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then + | 2 +...... + 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +raman.F:576:61: + + 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) + | 2 +...... + 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +raman.F:1164:31: + + 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +...... + 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then @@ -25902,16 +25926,6 @@ 475 | $ rtdb_get(rtdb,'cosmo:pol_cosmo_vem',mt_dbl,2,pol_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cosmo_charges.F:346:72: - - 346 | do i = 1, ndens - | ^ -Warning: 'ndens' may be used uninitialized [-Wmaybe-uninitialized] -cosmo_charges.F:263:19: - - 263 | integer ndens,nvirt(2) - | ^ -note: 'ndens' declared here grad_hnd_cos.F:419:72: 419 | $ *cosff((rr-rin(iat1))/(rout(iat1)-rin(iat1)))) @@ -25932,6 +25946,16 @@ 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)) @@ -26627,8 +26651,8 @@ Compiling hcurve.c... Compiling olist.c... Compiling trans.F... -Compiling D3dB_pfft.F... Compiling D3dBs_pfft.F... +Compiling D3dB_pfft.F... Compiling D3dB-mpi.F... Compiling D3dBs-mpi.F... hilbert.c: In function 'hilbert2d': @@ -27859,6 +27883,52 @@ Compiling cpsi_get_header.F... Compiling rho_check_header.F... Compiling get_psp_type.F... +cpsi_get_header.F:45:22: + + 44 | call iread(4,version,1) + | 2 + 45 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:48:22: + + 44 | call iread(4,version,1) + | 2 +...... + 48 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:57:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 56 | msglen = 3 + 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:63:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_check_header.F:58:25: + + 57 | call iread(4,version,1) + | 2 + 58 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_check_header.F:80:52: + + 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:53:25: 52 | call iread(4,version,1) @@ -27922,52 +27992,6 @@ 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) - | 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) @@ -28243,8 +28267,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/lattice' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/lattice' Compiling lattice.f... -Compiling mask_init.F... Compiling pack.F... +Compiling mask_init.F... Compiling cloak.F... Compiling cram.F... Compiling balance.F... @@ -28446,9 +28470,9 @@ 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' Compiling center.f... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' Compiling ion_FixIon.F... Compiling incell1.f... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' Compiling incell2.f... Compiling incell3.f... Compiling unfold.f... @@ -28702,38 +28726,34 @@ Compiling revpbe_exchange.c... Compiling revpbe_correlation.c... Compiling becke_exchange.c... +Compiling lyp_correlation.c... Compiling hamann.c... Compiling troullier.c... Compiling xpansion.c... Compiling gaussj.c... -Compiling lyp_correlation.c... -hgh_parse.c: In function 'hgh_parse_': -hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] - 85 | char words[20][80]; - | ^~~~~ -hgh_parse.c:84:19: warning: unused variable 'value' [-Wunused-variable] - 84 | int argc,value; - | ^~~~~ -hgh_parse.c:84:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 84 | int argc,value; - | ^~~~ -hgh_parse.c:83:14: warning: unused variable 'line' [-Wunused-variable] - 83 | char line[255]; - | ^~~~ -hgh_parse.c:66:14: warning: unused variable 'nmax_l' [-Wunused-variable] - 66 | int nmax_l[4]; - | ^~~~~~ -hgh_parse.c:63:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] - 63 | double rlocal_out; - | ^~~~~~~~~~ -hgh_parse.c:62:23: warning: variable 'locp_out' set but not used [-Wunused-but-set-variable] - 62 | int lmax_out,locp_out; - | ^~~~~~~~ -hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] - 62 | int lmax_out,locp_out; - | ^~~~~~~~ Compiling vanderbilt.c... Compiling xpansion2.c... +Compiling psp1d.c... +Compiling generate_rho_semicore.c... +Compiling debug.c... +Compiling rhamann.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; + | ^~~~~~~~~~~~~~~ +perdew_zunger.c:55:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 55 | double onethird,fourthird,twothird; + | ^~~~~~~~ +perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] + 55 | double onethird,fourthird,twothird; + | ^~~~~~~~~ +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; + | ^~~~~~~~~~ +revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 51 | double onesixth; + | ^~~~~~~~ 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); @@ -28741,18 +28761,83 @@ | | | | | double * | long unsigned int -Compiling psp1d.c... grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] 147 | printf("%lx ", cur->grid); | ~~^ ~~~~~~~~~ | | | | | double * | long unsigned int -Compiling generate_rho_semicore.c... -Compiling debug.c... -Compiling rhamann.c... -Compiling rtroullier.c... -Compiling rpsp.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; + | ^~~~~~~~ +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; + | ^~~ +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; + | ^~~~~~~~~~~ +xpansion2.c: In function 'ddp_xpansion2': +xpansion2.c:89:27: warning: variable 'r10' set but not used [-Wunused-but-set-variable] + 89 | double r1,r2,r4,r6,r8,r10; + | ^~~ +xpansion2.c: In function 'dddp_xpansion2': +xpansion2.c:115:27: warning: variable 'r9' set but not used [-Wunused-but-set-variable] + 115 | double r1,r2,r3,r5,r7,r9; + | ^~ +xpansion2.c: In function 'ddddp_xpansion2': +xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] + 139 | double r1,r2,r4,r6,r8; + | ^~ +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; + | ^~~~ +vosko.c: In function 'R_Vosko': +vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] + 86 | double two_to_onethird; + | ^~~~~~~~~~~~~~~ +vosko.c:85:40: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 85 | double onesixth,onethird,fourthird,twothird; + | ^~~~~~~~ +vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] + 85 | double onesixth,onethird,fourthird,twothird; + | ^~~~~~~~~ +pbe_correlation.c: In function 'R_PBE96_Correlation': +dft.c: In function 'R_Screening_Cut': +pbe_correlation.c:50:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] + 50 | double sevensixth; + | ^~~~~~~~~~ +dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] + 140 | int k,NN,n0,n1=0; + | ^~ +pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 49 | double onesixth; + | ^~~~~~~~ +revpbe_exchange.c: In function 'R_revPBE_Exchange': +revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 41 | double onethird,fourthird,twothird; + | ^~~~~~~~ +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; + | ^~~~~~~ +zora.c: In function 'R_ZORA': +zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] + 45 | L2, L0, + | ^~ +zora.c: In function 'R_ZORA_Fixed_E': +zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] + 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; + | ^~ dirac.c: In function 'R_Dirac': dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] 43 | L2, L0, @@ -28761,13 +28846,6 @@ dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; | ^~ -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; - | ^~~~~~~ dirac.c: In function 'R_Dirac_FixedLogDeriv': dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] 459 | sum, a, scale, m1scale, @@ -28775,79 +28853,92 @@ dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] 459 | sum, a, scale, m1scale, | ^ +pauli.c: In function 'R_Pauli_Fixed_E': dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] 457 | L2, L0, | ^~ -dft.c: In function 'R_Screening_Cut': +pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 365 | node, + | ^~~~ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ -dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] - 140 | int k,NN,n0,n1=0; - | ^~ -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; - | ^~~~~~~~ -zora.c: In function 'R_ZORA': -zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] - 45 | L2, L0, - | ^~ -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; +hgh_parse.c: In function 'hgh_parse_': +hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] + 85 | char words[20][80]; + | ^~~~~ +hgh_parse.c:84:19: warning: unused variable 'value' [-Wunused-variable] + 84 | int argc,value; + | ^~~~~ +hgh_parse.c:84:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 84 | int argc,value; | ^~~~ -In file included from pspsolve.c:19: -rpspsolve.c: In function 'rpspsolve_': -rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] - 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); - | ^~~~~~~~ -rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -zora.c: In function 'R_ZORA_Fixed_E': -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; +hgh_parse.c:83:14: warning: unused variable 'line' [-Wunused-variable] + 83 | char line[255]; | ^~~~ -teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] - 90 | double r0,xx; - | ^~ -zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] - 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; - | ^~ -vosko.c: In function 'R_Vosko': -vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] - 86 | double two_to_onethird; - | ^~~~~~~~~~~~~~~ -vosko.c:85:40: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 85 | double onesixth,onethird,fourthird,twothird; - | ^~~~~~~~ -vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] - 85 | double onesixth,onethird,fourthird,twothird; - | ^~~~~~~~~ +hgh_parse.c:66:14: warning: unused variable 'nmax_l' [-Wunused-variable] + 66 | int nmax_l[4]; + | ^~~~~~ +hgh_parse.c:63:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] + 63 | double rlocal_out; + | ^~~~~~~~~~ +hgh_parse.c:62:23: warning: variable 'locp_out' set but not used [-Wunused-but-set-variable] + 62 | int lmax_out,locp_out; + | ^~~~~~~~ +hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] + 62 | int lmax_out,locp_out; + | ^~~~~~~~ +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; + | ^~~~~ +becke_exchange.c: In function 'R_Becke_Exchange': +becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] + 61 | double *G2dr; + | ^~~~ carter_parse.c: In function 'carter_parse_': +becke_exchange.c:59:13: warning: variable 'G2' set but not used [-Wunused-but-set-variable] + 59 | double *G2; + | ^~ +becke_exchange.c:39:41: warning: unused variable 'two_onethird' [-Wunused-variable] + 39 | double rho_fourthirds,rho_onethird, two_onethird; + | ^~~~~~~~~~~~ +becke_exchange.c:37:24: warning: unused variable 'z1' [-Wunused-variable] + 37 | double z5,z4,z3,z2,z1; + | ^~ +becke_exchange.c:37:21: warning: unused variable 'z2' [-Wunused-variable] + 37 | double z5,z4,z3,z2,z1; + | ^~ +becke_exchange.c:37:18: warning: unused variable 'z3' [-Wunused-variable] + 37 | double z5,z4,z3,z2,z1; + | ^~ carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; | ^~~~ carter_parse.c:89:35: warning: unused variable 'e999' [-Wunused-variable] 89 | double r2well,rcore[10],e99,e999; | ^~~~ +becke_exchange.c:37:15: warning: unused variable 'z4' [-Wunused-variable] + 37 | double z5,z4,z3,z2,z1; + | ^~ +becke_exchange.c:37:12: warning: unused variable 'z5' [-Wunused-variable] + 37 | double z5,z4,z3,z2,z1; + | ^~ +becke_exchange.c:36:21: warning: unused variable 'ddamp' [-Wunused-variable] + 36 | double lap,damp,ddamp; + | ^~~~~ carter_parse.c:89:31: warning: unused variable 'e99' [-Wunused-variable] 89 | double r2well,rcore[10],e99,e999; | ^~~ carter_parse.c:87:14: warning: unused variable 'n' [-Wunused-variable] 87 | int n[10]; | ^ +becke_exchange.c:36:16: warning: unused variable 'damp' [-Wunused-variable] + 36 | double lap,damp,ddamp; + | ^~~~ +becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] + 35 | double norm; + | ^~~~ carter_parse.c:86:17: warning: unused variable 'xx' [-Wunused-variable] 86 | double r0,xx; | ^~ @@ -28896,34 +28987,13 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ -perdew_zunger.c: In function 'R_Perdew_Zunger': -perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] - 56 | double two_to_onethird; - | ^~~~~~~~~~~~~~~ -perdew_zunger.c:55:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 55 | double onethird,fourthird,twothird; - | ^~~~~~~~ -perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] - 55 | double onethird,fourthird,twothird; - | ^~~~~~~~~ -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; - | ^~~~~~~~~~ -pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 49 | double onesixth; - | ^~~~~~~~ -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; - | ^~~~~~~~~~ -revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 51 | double onesixth; - | ^~~~~~~~ -revpbe_exchange.c: In function 'R_revPBE_Exchange': -revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ +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; + | ^~ get_word.c: In function 'get_line': get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] 33 | if (c=='\n') @@ -28931,18 +29001,64 @@ get_word.c:28:11: note: 'c' was declared here 28 | int c,i; | ^ -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, - | ^~~~ +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; + | ^~~~ +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; + | ^~ +rhamann.c: In function 'Suggested_Param_RelHamann': +rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] + 50 | int p, npsps, itmp; + | ^~~~ +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; + | ^~~~~~~~ atom.c: In function 'solve_Atom': atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] 314 | int it, converged, sz; | ^~ -pbe_exchange.c: In function 'R_PBE96_Exchange': -pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ +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; + | ^ +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; + | ^~~~~ atom.c: In function 'solve_Scattering_State_Atom': atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] 546 | int st; @@ -28951,79 +29067,10 @@ atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] 640 | int i, st; | ^~ -becke_exchange.c: In function 'R_Becke_Exchange': -becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] - 61 | double *G2dr; - | ^~~~ -becke_exchange.c:59:13: warning: variable 'G2' set but not used [-Wunused-but-set-variable] - 59 | double *G2; - | ^~ -becke_exchange.c:39:41: warning: unused variable 'two_onethird' [-Wunused-variable] - 39 | double rho_fourthirds,rho_onethird, two_onethird; - | ^~~~~~~~~~~~ -becke_exchange.c:37:24: warning: unused variable 'z1' [-Wunused-variable] - 37 | double z5,z4,z3,z2,z1; - | ^~ -becke_exchange.c:37:21: warning: unused variable 'z2' [-Wunused-variable] - 37 | double z5,z4,z3,z2,z1; - | ^~ -becke_exchange.c:37:18: warning: unused variable 'z3' [-Wunused-variable] - 37 | double z5,z4,z3,z2,z1; - | ^~ -becke_exchange.c:37:15: warning: unused variable 'z4' [-Wunused-variable] - 37 | double z5,z4,z3,z2,z1; - | ^~ -becke_exchange.c:37:12: warning: unused variable 'z5' [-Wunused-variable] - 37 | double z5,z4,z3,z2,z1; - | ^~ -becke_exchange.c:36:21: warning: unused variable 'ddamp' [-Wunused-variable] - 36 | double lap,damp,ddamp; - | ^~~~~ -becke_exchange.c:36:16: warning: unused variable 'damp' [-Wunused-variable] - 36 | double lap,damp,ddamp; - | ^~~~ -becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] - 35 | double norm; - | ^~~~ -lyp_correlation.c: In function 'R_LYP_Correlation': -lyp_correlation.c: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; - | ^~~~~~~~~~~ -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; - | ^~~~~ -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; - | ^~~ -xpansion2.c: In function 'ddp_xpansion2': -xpansion2.c:89:27: warning: variable 'r10' set but not used [-Wunused-but-set-variable] - 89 | double r1,r2,r4,r6,r8,r10; - | ^~~ -xpansion2.c: In function 'dddp_xpansion2': -xpansion2.c:115:27: warning: variable 'r9' set but not used [-Wunused-but-set-variable] - 115 | double r1,r2,r3,r5,r7,r9; - | ^~ -xpansion2.c: In function 'ddddp_xpansion2': -xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] - 139 | double r1,r2,r4,r6,r8; - | ^~ -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; - | ^~~~~ -rhamann.c: In function 'Suggested_Param_RelHamann': -rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] - 50 | int p, npsps, itmp; - | ^~~~ -rtroullier.c: In function 'solve_RelTroullier': -rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 173 | double al, amesh, rmax, Zion; - | ^~~~~ +Compiling rtroullier.c... +Compiling rpsp.c... +Making all in paw_atom +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -29034,6 +29081,10 @@ rpsp.c:73:10: warning: unused variable 'p1' [-Wunused-variable] 73 | int p, p1, p2; | ^~ +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; + | ^~~~~ rpsp.c: At top level: rpsp.c:53:23: warning: 'clocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; @@ -29041,33 +29092,13 @@ 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-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' -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; - | ^~ -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; - | ^~~~ +schrodin.c: In function 'R_Schrodinger': +schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] + 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +schrodin.c:46:16: note: 'de' was declared here + 46 | double E, de, + | ^~ rhamann.c: In function 'solve_RelHamann': rhamann.c:423:3: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 423 | R_Correlation_DFT (f, Vc, &ec, &pc); @@ -29082,18 +29113,6 @@ hamann.c:209:23: note: 'w1l_prime' was declared here 209 | double *w1l,*w1l_prime, | ^~~~~~~~~ -schrodin.c: In function 'R_Schrodinger': -schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] - 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -schrodin.c:46:16: note: 'de' was declared here - 46 | double E, de, - | ^~ -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; - | ^~~~~~~~~~ -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' xpansion.c: In function 'get_c0_c10': xpansion.c:341:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] 341 | ddelta = -fdnew*ddelta/(fdnew-fdold); @@ -29108,6 +29127,11 @@ xpansion.c:376:12: note: 'ddelta' was declared here 376 | double ddelta; | ^~~~~~ +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' +pspsolve.c: In function 'pspsolve_': +pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] + 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; + | ^~~~~~~~~~ Compiling paw_atom_driver.c... Compiling paw_atom.c... Compiling paw_basis.c... @@ -29131,6 +29155,9 @@ 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_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); @@ -29255,7 +29282,6 @@ paw_atom_driver.c:83:20: warning: unused variable 'p' [-Wunused-variable] 83 | int i,k,l,p,p1; | ^ -Compiling paw_output.c... paw_atom_driver.c:83:18: warning: unused variable 'l' [-Wunused-variable] 83 | int i,k,l,p,p1; | ^ @@ -29286,11 +29312,23 @@ paw_atom_driver.c:75:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ -Compiling paw_sdir.c... -Compiling paw_my_memory.c... -paw_basis.c: In function 'paw_init_paw_basis': -paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 116 | double *rgrid; +paw_potential.c: In function 'paw_print_paw_potential_to_file': +paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] + 649 | fclose(fp); + | ^~~~~~~~~~ +paw_potential.c:647:9: note: call to 'fclose' here + 647 | fclose(fp); + | ^~~~~~~~~~ +paw_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_solve_scattering_orbitals': +paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 453 | double *rgrid; | ^~~~~ paw_atom.c: In function 'paw_init_paw_atom': paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] @@ -29300,6 +29338,14 @@ paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 110 | int Ngrid; | ^~~~~ +paw_basis.c: In function 'paw_init_paw_basis': +paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 116 | double *rgrid; + | ^~~~~ +paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': +paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 356 | node, + | ^~~~ paw_basis.c: In function 'paw_generate_projectors_vanderbilt': paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 645 | double max_phi; @@ -29315,28 +29361,6 @@ paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 1453 | int Ngrid; | ^~~~~ -paw_orbitals.c: In function 'paw_solve_scattering_orbitals': -paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': -paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 453 | double *rgrid; - | ^~~~~ -paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 356 | node, - | ^~~~ -paw_potential.c: In function 'paw_print_paw_potential_to_file': -paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] - 649 | fclose(fp); - | ^~~~~~~~~~ -paw_potential.c:647:9: note: call to 'fclose' here - 647 | fclose(fp); - | ^~~~~~~~~~ -paw_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]); @@ -29431,49 +29455,16 @@ Compiling MOTION_nframes.F... Compiling spdf_name.F... Compiling cell.F... -Compiling cellgeometry.F... Compiling cpsi_data.F... Compiling psi_data.F... Compiling butter.F... -Compiling print_elapsed_time.F... +Compiling cellgeometry.F... Compiling log_integrate.F... +Compiling print_elapsed_time.F... Compiling nwpw_parse.F... Compiling nwpw_matrix_invert.F... -Compiling analysis_expansion_coef.F... Compiling nwpw_double_factorial.F... -Compiling nwpw_kbpp_ray.F... -Compiling nwpw_talker.c... -Compiling nwpw_expression.F... -Compiling nwpw_emachine.c... -Compiling BA_memory.F... -Compiling btdb.F... -nwpw_emachine.c: In function 'nwpw_gencode': -nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~~ -nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine': -nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] - 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_fmachine': -nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] - 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine_parse_': -nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] - 971 | int i; - | ^ -nwpw_talker.c: In function 'nwpw_talker_': -nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] - 62 | int sock = 0, valread; - | ^~~~~~~ -nwpw_talker.c: In function 'nwpw_listener_': -nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] - 250 | int sock = 0, valread; - | ^~~~~~~ +Compiling analysis_expansion_coef.F... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -29481,38 +29472,12 @@ 61 | call Parallel_Brdcst_values(MASTER,9,unita) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -analysis_expansion_coef.F:70:49: - - 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) - | 2 -...... - 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -nwpw_expression.F:79:60: - - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 -...... - 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpw_expression.F:82:58: - - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 -...... - 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -nwpw_expression.F:143:48: - - 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 - | 2 -...... - 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling nwpw_talker.c... +Compiling nwpw_kbpp_ray.F... +Compiling nwpw_expression.F... +Compiling nwpw_emachine.c... +Compiling BA_memory.F... +Compiling btdb.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -29521,19 +29486,19 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -cpsi_data.F:529:36: - - 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) - | 2 -...... - 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling beom.F... Compiling task_paulsmatrix.F... Compiling nwpw_cosmo.F... Compiling nwpw_born.F... Compiling nwpw_cdft.F... +analysis_expansion_coef.F:70:49: + + 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) + | 2 +...... + 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling nwpw_fftpack3d.F... nwpw_fftpack3d.F:246:21: @@ -29591,6 +29556,29 @@ 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_talker.c: In function 'nwpw_talker_': +nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] + 62 | int sock = 0, valread; + | ^~~~~~~ +cpsi_data.F:529:36: + + 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) + | 2 +...... + 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +nwpw_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': +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_cdft.F:65:32: 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) @@ -29599,6 +29587,42 @@ 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_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) + | 2 +...... + 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +nwpw_expression.F:82:58: + + 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) + | 2 +...... + 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +nwpw_expression.F:143:48: + + 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 + | 2 +...... + 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +nwpw_emachine.c: In function 'nwpw_fmachine': +nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] + 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_emachine_parse_': +nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] + 971 | int i; + | ^ nwpw_born.F:156:60: 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) @@ -29681,6 +29705,7 @@ Compiling nwpw_GaussBessel.F... Compiling nwpw_WGaussian.F... Compiling nwpw_gauss_weights.F... +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -29702,7 +29727,6 @@ 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) | 1 Warning: Missing actual argument for argument '_formal_74' at (1) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1260:72: 1260 | > dbl_mb(tmp(1))) @@ -31366,16 +31390,25 @@ Compiling nwpwxc_c_m06.F... Compiling nwpwxc_c_m11.F... Compiling nwpwxc_c_opt.F... -Compiling nwpwxc_c_p91.F... Compiling nwpwxc_c_p91_vwn5.F... +Compiling nwpwxc_c_p91.F... Compiling nwpwxc_c_pw91lda.F... -Compiling nwpwxc_c_sogga.F... Compiling nwpwxc_c_pbe.F... +Compiling nwpwxc_c_sogga.F... Compiling nwpwxc_c_Mpbe.F... Compiling nwpwxc_c_pkzb99.F... Compiling nwpwxc_c_tpss03.F... Compiling nwpwxc_c_vs98.F... +Compiling nwpwxc_c_vwn1.F... Compiling nwpwxc_c_lsda.F... +Compiling nwpwxc_c_vwn1_rpa.F... +Compiling nwpwxc_c_vwn3.F... +Compiling nwpwxc_c_vwn2.F... +Compiling nwpwxc_c_vwn4.F... +Compiling nwpwxc_c_vwn5.F... +Compiling nwpwxc_c_op.F... +Compiling nwpwxc_cs00.F... +Compiling nwpwxc_vdw3b.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -31386,30 +31419,19 @@ 104 | double precision zeta, ccc | ^ note: 'ccc' was declared here -Compiling nwpwxc_c_vwn1.F... -Compiling nwpwxc_c_vwn1_rpa.F... -Compiling nwpwxc_c_vwn2.F... -Compiling nwpwxc_c_vwn3.F... -Compiling nwpwxc_c_vwn4.F... -Compiling nwpwxc_c_vwn5.F... -Compiling nwpwxc_c_op.F... -Compiling nwpwxc_cs00.F... -Compiling nwpwxc_vdw3b.F... Compiling nwpwxc_vdw3c.F... Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.F... Compiling nwpwxc_c_b97.F... -Compiling nwpwxc_xc_kt1.F... Compiling nwpwxc_c_spbe.F... +Compiling nwpwxc_xc_kt1.F... Compiling nwpwxc_x_ssbD_1.F... Compiling nwpwxc_c_perdew81.F... Compiling nwpwxc_c_perdew86.F... Compiling nwpwxc_x_pw91.F... Compiling nwpwxc_x_pw6.F... Compiling nwpwxc_x_b86b.F... -./build_dftd3a.sh Compiling nwpwxc_x_scan.F... -Compiling nwpwxc_c_scan.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; @@ -31417,6 +31439,8 @@ 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_scan.F... +./build_dftd3a.sh using existing dftd3.tgz patching file nwpwxc_vdw3a.F Compiling nwpwxc_vdw3a.F... @@ -31696,8 +31720,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/libraryps' Making all in pspw make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw' -Making all in lib Compiling task_pspw.F... +Making all in lib make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib' Making all in psi make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/psi' @@ -31725,83 +31749,27 @@ Compiling polarizability.F... Compiling berry_phase_pol.F... Compiling rho_symmetrizer.F... -psi_read_filename.F:76:22: - - 75 | call iread(5,version,1) - | 2 - 76 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:79:22: - - 75 | call iread(5,version,1) - | 2 -...... - 79 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:87:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 86 | msglen = 3 - 87 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:93:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 93 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:235:25: - - 75 | call iread(5,version,1) - | 2 -...... - 235 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:238:25: - - 75 | call iread(5,version,1) - | 2 -...... - 238 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:259:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 259 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:265:56: +rho_write.F:90:26: - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 + 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) -rho_read.F:82:25: +v_psi_write.F:101:26: - 81 | call iread(5,version,1) - | 2 - 82 | call iread(5,nfft,3) - | 1 + 100 | call iwrite(6,version,1) + | 2 + 101 | call iwrite(6,nfft,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_read.F:104:56: +v_psi_write.F:104:26: - 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 + 100 | call iwrite(6,version,1) + | 2 ...... - 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 + 104 | call iwrite(6,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_psi_read.F:89:22: @@ -31834,44 +31802,21 @@ 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) -rho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:101:26: +rho_read.F:82:25: - 100 | call iwrite(6,version,1) - | 2 - 101 | 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) -v_psi_write.F:104:26: +rho_read.F:104:56: - 100 | call iwrite(6,version,1) - | 2 + 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 ...... - 104 | 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) -psi_dmatrix.F:338:20: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_dmatrix.F:269:22: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psi_write_filename.F:92:26: 91 | call iwrite(6,version,1) @@ -31903,30 +31848,6 @@ 246 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Grassman.F:805:21: - - 142 | call ycopy(2*n*nfft3d,A,1,C,1) - | 2 -...... - 805 | call ycopy(n*n,0.0d0,0,MM,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Grassman.F:805:29: - - 142 | call ycopy(2*n*nfft3d,A,1,C,1) - | 2 -...... - 805 | call ycopy(n*n,0.0d0,0,MM,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -psi_new.F:138:42: - - 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) - | 2 -...... - 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). psi_write.F:105:26: 104 | call iwrite(6,version,1) @@ -31990,6 +31911,109 @@ 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) + | 2 +...... + 805 | call ycopy(n*n,0.0d0,0,MM,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Grassman.F:805:29: + + 142 | call ycopy(2*n*nfft3d,A,1,C,1) + | 2 +...... + 805 | call ycopy(n*n,0.0d0,0,MM,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +psi_read_filename.F:76:22: + + 75 | call iread(5,version,1) + | 2 + 76 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:79:22: + + 75 | call iread(5,version,1) + | 2 +...... + 79 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:87:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 86 | msglen = 3 + 87 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:93:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 93 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:235:25: + + 75 | call iread(5,version,1) + | 2 +...... + 235 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:238:25: + + 75 | call iread(5,version,1) + | 2 +...... + 238 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:259:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 259 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:265:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_new.F:138:42: + + 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) + | 2 +...... + 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +psi_dmatrix.F:338:20: + + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 +...... + 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psi_dmatrix.F:269:22: + + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 +...... + 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psi_read.F:93:25: 92 | call iread(5,version,1) @@ -32445,26 +32469,6 @@ 611 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(vpsi(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi_H.F:583:72: - - 583 | call D3dB_r_Zero(1,dbl_mb(Horb_r(1))) - | ^ -Warning: 'horb_r' may be used uninitialized [-Wmaybe-uninitialized] -psi_H.F:555:31: - - 555 | integer vpsi(2),Horb_r(2) - | ^ -note: 'horb_r' declared here -psi_H.F:755:72: - - 755 | call D3dB_r_Zero(1,dbl_mb(Horb_r(1))) - | ^ -Warning: 'horb_r' may be used uninitialized [-Wmaybe-uninitialized] -psi_H.F:726:31: - - 726 | integer vpsi(2),Horb_r(2) - | ^ -note: 'horb_r' declared here electron.F:2375:25: 2143 | call Pack_c_Copy(1,psi_k(1+(n-1)*npack1), @@ -32521,6 +32525,26 @@ 2775 | > 2*npack0,dcpl_mb(vc(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))) + | ^ +Warning: 'horb_r' may be used uninitialized [-Wmaybe-uninitialized] +psi_H.F:555:31: + + 555 | integer vpsi(2),Horb_r(2) + | ^ +note: 'horb_r' declared here +psi_H.F:755:72: + + 755 | call D3dB_r_Zero(1,dbl_mb(Horb_r(1))) + | ^ +Warning: 'horb_r' may be used uninitialized [-Wmaybe-uninitialized] +psi_H.F:726:31: + + 726 | integer vpsi(2),Horb_r(2) + | ^ +note: 'horb_r' declared here make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/electron' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/electron' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -32655,10 +32679,10 @@ Making all in vdw-DF make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' +make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_all.F... Compiling v_exc.F... Compiling v_dirac.F... -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... @@ -32697,66 +32721,6 @@ 290 | call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_bwexc_euv.F:94:72: - - 94 | tmp(1) = fdn(1) - | ^ -Warning: 'fdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:36:33: - - 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2),xce(2) - | ^ -note: 'fdn' declared here -v_bwexc_euv.F:398:72: - - 398 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:36: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -v_bwexc_euv.F:394:72: - - 394 | fn(1) = xfn(1) - | ^ -Warning: 'xfn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:28: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfn' declared here -v_bwexc_euv.F:398:72: - - 398 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:36: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -32857,6 +32821,66 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:36: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:36: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here +v_bwexc_euv.F:94:72: + + 94 | tmp(1) = fdn(1) + | ^ +Warning: 'fdn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:36:33: + + 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2),xce(2) + | ^ +note: 'fdn' declared here +v_bwexc_euv.F:398:72: + + 398 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:42:36: + + 42 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here +v_bwexc_euv.F:394:72: + + 394 | fn(1) = xfn(1) + | ^ +Warning: 'xfn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:42:28: + + 42 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfn' declared here +v_bwexc_euv.F:398:72: + + 398 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:42:36: + + 42 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here Compiling vdw-DF.F... Compiling vdw_DF_kernel.F... Compiling vdw_DF_get_qmesh_filename.F... @@ -33134,26 +33158,6 @@ Compiling semicore_force.F... Compiling psp_U.F... Compiling psp_ld.F... -psp_stress.F:558:22: - - 557 | call iread(5,version,1) - | 2 - 558 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_stress.F:567:56: - - 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 566 | msglen = 3 - 567 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_stress.F:705:72: - - 705 | > ierr) - | 1 -Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) semicore.F:549:32: 525 | call ycopy(nfft3d,dbl_mb(G_indx(u)),1,dcpl_mb(Gu),1) @@ -33238,6 +33242,56 @@ 817 | real*8 density_total,density(2),edftu1,pdftu1 | ^ note: 'density' declared here +psp_stress.F:558:22: + + 557 | call iread(5,version,1) + | 2 + 558 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psp_stress.F:567:56: + + 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 566 | msglen = 3 + 567 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psp_stress.F:705:72: + + 705 | > ierr) + | 1 +Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) +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_olddebug.F:227:72: 227 | > dbl_mb(sum(1)+3*(n-1))) @@ -33459,36 +33513,6 @@ 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) @@ -33942,22 +33966,62 @@ Compiling pspw_lmbfgs3.F... Compiling pspw_diis.F... Compiling pspw_rmmdiis.F... -pspw_lmbfgs3.F:80:40: +pspw_diis.F:78:26: + + 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) + | 2 +...... + 78 | call ycopy(max_list,d,1,c,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +pspw_diis.F:79:35: + + 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) + | 2 +...... + 79 | call ycopy(max_list*max_list,B,1,A,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +pspw_lmbfgs2.F:83:32: + + 59 | call yscal(ngras,(-1.0d0),g,1) + | 2 +...... + 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:85:40: 26 | call pspw_Grsm_list_store(2*m-1,g) | 2 ...... - 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + 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_lmbfgs3.F:93:25: +pspw_lmbfgs2.F:97:25: - 86 | > dbl_mb(ss(1)), + 91 | > dbl_mb(ss(1)), | 2 ...... - 93 | > s, + 97 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs2.F:102:35: + + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:102:51: + + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_rmmdiis.F:144:41: 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) @@ -33982,6 +34046,22 @@ 149 | call Pack_cc_dot(1,psi_out,psi_out,w) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs3.F:80:40: + + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 +...... + 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs3.F:93:25: + + 86 | > dbl_mb(ss(1)), + | 2 +...... + 93 | > s, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) @@ -34022,62 +34102,6 @@ 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:83:32: - - 59 | call yscal(ngras,(-1.0d0),g,1) - | 2 -...... - 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:85:40: - - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:97:25: - - 91 | > dbl_mb(ss(1)), - | 2 -...... - 97 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:102:35: - - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:102:51: - - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_diis.F:78:26: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 78 | call ycopy(max_list,d,1,c,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_diis.F:79:35: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 79 | call ycopy(max_list*max_list,B,1,A,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/Grsm_list' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -34189,8 +34213,8 @@ Compiling setup_kbpp.f... Compiling kbpp_ray.F... Compiling integrate_kbppv3.f... -Compiling integrate_kbppv3_new.f... Compiling integrate_kbppv3_ray.f... +Compiling integrate_kbppv3_new.f... Compiling integrate_stress.F... Compiling integrate_stress_new.F... Compiling integrate_stress_ray.F... @@ -34200,27 +34224,26 @@ Compiling integrate_pawppv1.F... Compiling integrate_paw_ray.F... Compiling kbppv3d.F... -Compiling kbppv3d_stress.F... +psp_formatter_input.F:238:36: + + 192 | > mt_int,1,kbpp_number)) + | 2 +...... + 238 | > mt_dbl,1,rlocal)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling integrate_kbppv3d.f... +Compiling kbppv3d_stress.F... Compiling integrate_d_stress.F... Compiling integrate_kbppv3d_new.f... Compiling integrate_d_stress_new.F... Compiling kbppv3e.F... Compiling kbppv3e_stress.F... -Compiling integrate_kbppv3e.f... -Compiling integrate_kbppv3e_new.f... Compiling integrate_kbppv3e_ray.f... +Compiling integrate_kbppv3e.f... Compiling integrate_e_stress.F... +Compiling integrate_kbppv3e_new.f... Compiling integrate_e_stress_new.F... -psp_formatter_input.F:238:36: - - 192 | > mt_int,1,kbpp_number)) - | 2 -...... - 238 | > mt_dbl,1,rlocal)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling integrate_e_stress_ray.F... kbppv3-stress.F:100:27: 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -34237,6 +34260,31 @@ 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) +psp_stress_formatter.F:79:33: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 79 | > mt_dbl,1,rlocal) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +psp_stress_formatter.F:108:58: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_e_stress_ray.F... +psp_formatter.F:78:33: + + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 78 | > mt_dbl,1,rlocal) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). kbppv3-stress.F:322:23: 321 | call iwrite(2,version,1) @@ -34244,6 +34292,14 @@ 322 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psp_formatter.F: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) hghppv1.F:121:27: 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -34292,22 +34348,6 @@ 382 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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) @@ -34356,21 +34396,28 @@ 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: +kbppv3d_stress.F:102:27: - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 79 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_stress_formatter.F:108:58: + 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +kbppv3d_stress.F:106:27: - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 + 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 ...... - 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 + 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3d_stress.F:321:23: + + 320 | call iwrite(2,version,1) + | 2 + 321 | call iwrite(2,ngrid,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:117:48: @@ -34476,6 +34523,30 @@ 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3d.F:431:23: + + 429 | call iwrite(2,psp_type,1) + | 2 + 430 | call iwrite(2,version,1) + 431 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3d.F:434:23: + + 432 | call dwrite(2,unita,9) + | 2 + 433 | call cwrite(2,atom,2) + 434 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3d.F:435:23: + + 432 | call dwrite(2,unita,9) + | 2 +...... + 435 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34484,6 +34555,22 @@ 124 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3d.F:452:41: + + 432 | call dwrite(2,unita,9) + | 2 +...... + 452 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3d.F:453:23: + + 432 | call dwrite(2,unita,9) + | 2 +...... + 453 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3e.F:125:49: 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) @@ -34586,69 +34673,6 @@ 342 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d_stress.F:102:27: - - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbppv3d_stress.F:106:27: - - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d_stress.F:321:23: - - 320 | call iwrite(2,version,1) - | 2 - 321 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d.F:431:23: - - 429 | call iwrite(2,psp_type,1) - | 2 - 430 | call iwrite(2,version,1) - 431 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d.F:434:23: - - 432 | call dwrite(2,unita,9) - | 2 - 433 | call cwrite(2,atom,2) - 434 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3d.F:435:23: - - 432 | call dwrite(2,unita,9) - | 2 -...... - 435 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3d.F:452:41: - - 432 | call dwrite(2,unita,9) - | 2 -...... - 452 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3d.F:453:23: - - 432 | call dwrite(2,unita,9) - | 2 -...... - 453 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3d.F:297:72: 297 | > ierr) @@ -34745,6 +34769,76 @@ Compiling wvfnc_expand_cell.F... Compiling band_reformat_c_wvfnc.F... Compiling makenodefunctions.F... +wvfnc_init_input.F:244:43: + + 234 | > mt_int,1,nup)) + | 2 +...... + 244 | > mt_int,(4*nup+1),up_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:249:45: + + 234 | > mt_int,1,nup)) + | 2 +...... + 249 | > mt_int,(4*ndown+1),down_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:254:35: + + 234 | > mt_int,1,nup)) + | 2 +...... + 254 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_reformat.F:67:19: + + 66 | call iread(5,version,1) + | 2 + 67 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:70:19: + + 66 | call iread(5,version,1) + | 2 +...... + 70 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:82:20: + + 81 | call iwrite(6,version,1) + | 2 + 82 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:85:20: + + 81 | call iwrite(6,version,1) + | 2 +...... + 85 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:122:24: + + 68 | call dread(5,unita,9) + | 2 +...... + 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_reformat.F:123:24: + + 83 | call dwrite(6,unita2,9) + | 2 +...... + 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_ionize.F:84:19: 83 | call iread(5,version,1) @@ -34752,14 +34846,6 @@ 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_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_ionize.F:87:19: 83 | call iread(5,version,1) @@ -34768,13 +34854,6 @@ 87 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F: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_ionize.F:102:20: 101 | call iwrite(6,version,1) @@ -34782,14 +34861,6 @@ 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: - - 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_ionize.F:105:20: 101 | call iwrite(6,version,1) @@ -34798,14 +34869,6 @@ 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: - - 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_ionize.F:128:23: 85 | call dread(5,unita,9) @@ -34822,106 +34885,37 @@ 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_reformat.F:67:19: - - 66 | call iread(5,version,1) - | 2 - 67 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:70:19: - - 66 | call iread(5,version,1) - | 2 -...... - 70 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_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_reformat.F:82:20: - - 81 | call iwrite(6,version,1) - | 2 - 82 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_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_reformat.F:85:20: + 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: - 81 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 -...... - 85 | call iwrite(6,ne,2) + 90 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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_reformat.F:122:24: - - 68 | call dread(5,unita,9) - | 2 -...... - 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_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:123:24: +v_wvfnc_init.F:103:22: - 83 | call dwrite(6,unita2,9) - | 2 + 91 | call dwrite(6,unita,9) + | 2 ...... - 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_wannier_input.F:104:60: - - 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) - | 2 -...... - 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). v_wvfnc_new.F:60:20: 59 | call iwrite(6,version,1) @@ -34945,60 +34939,82 @@ 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_init_input.F:244:43: +wvfnc_init.F:56:57: - 234 | > mt_int,1,nup)) - | 2 + 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) + | 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: + 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: - 234 | > mt_int,1,nup)) - | 2 + 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_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.F:118:20: + + 114 | call iwrite(6,version,1) + | 2 ...... - 249 | > mt_int,(4*ndown+1),down_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -wvfnc_init_input.F:254:35: + 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_expander.F:66:19: - 234 | > mt_int,1,nup)) - | 2 + 62 | call iread(5,version,1) + | 2 ...... - 254 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -v_wvfnc_init.F:46:59: + 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.F:141:22: - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 + 116 | call dwrite(6,unita,9) + | 2 ...... - 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -v_wvfnc_init.F:90:20: + 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_expander.F:76:20: - 89 | call iwrite(6,version,1) + 75 | call iwrite(6,version,1) | 2 - 90 | call iwrite(6,ngrid,3) + 76 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:93:20: +wvfnc_expander.F:79:20: - 89 | call iwrite(6,version,1) + 75 | call iwrite(6,version,1) | 2 ...... - 93 | call iwrite(6,ne,2) + 79 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:103:22: +wvfnc_expander.F:109:23: - 91 | call dwrite(6,unita,9) - | 2 + 64 | call dread(5,unita,9) + | 2 ...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_expander.F:116:24: + + 77 | call dwrite(6,unita,9) + | 2 +...... + 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_convert_restricted.F:60:19: @@ -35054,6 +35070,13 @@ 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_new.F:169:20: + + 168 | call iwrite(6,version,1) + | 2 + 169 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_convert_restricted.F:118:19: 59 | call iread(5,version,1) @@ -35062,6 +35085,46 @@ 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_new.F:172:20: + + 168 | call iwrite(6,version,1) + | 2 +...... + 172 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_new.F:199:26: + + 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) v_wvfnc_init_input.F:154:35: 144 | > mt_int,1,nup)) @@ -35070,21 +35133,14 @@ 154 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_new.F:169:20: - - 168 | call iwrite(6,version,1) - | 2 - 169 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:172:20: +pspw_wannier_input.F:104:60: - 168 | call iwrite(6,version,1) - | 2 + 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) + | 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) + 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -35107,14 +35163,6 @@ 172 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:199:26: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_adjust.F:175:20: 171 | call iwrite(6,version,1) @@ -35131,14 +35179,6 @@ 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_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_adjust.F:223:22: 162 | call iread(5,version,1) @@ -35155,22 +35195,6 @@ 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_new.F:299:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 299 | call dwrite(6,fy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:301:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 301 | call dwrite(6,fx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) wvfnc_adjust.F:300:26: 173 | call dwrite(6,unita,9) @@ -35310,14 +35334,6 @@ 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -expand_cell.F:51:44: - - 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) - | 2 -...... - 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -35380,6 +35396,14 @@ 200 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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)). band_reformat_c_wvfnc.F:215:20: 66 | call iwrite(6,version,1) @@ -35428,24 +35452,24 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -silvestrelli_overlap_old.F:53:72: +silvestrelli_overlap.F:60:72: - 53 | psic = rgrid(1) + 60 | psis = rgrid(1) + n2ft3d | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:22: +silvestrelli_overlap.F:41:22: - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis + 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here -silvestrelli_overlap.F:60:72: +silvestrelli_overlap_old.F:53:72: - 60 | psis = rgrid(1) + n2ft3d + 53 | psic = rgrid(1) | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:41:22: +silvestrelli_overlap_old.F:38:22: - 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis | ^ note: 'rgrid' declared here silvestrelli_overlap.F:187:72: @@ -35482,16 +35506,16 @@ Compiling psi_lmbda2.f... Compiling psi_lmbda3.f... Compiling psi_lmbda_omp.F... -Compiling fei_output.F... -Compiling dipole_motion.F... -Compiling pspw_et.F... -Compiling runsocket.F... -Compiling inner_loop.F... cpsdv5.F:790:2: 790 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] +Compiling fei_output.F... +Compiling dipole_motion.F... +Compiling pspw_et.F... +Compiling runsocket.F... +Compiling inner_loop.F... psi_lmbda3.f:179:20: 126 | > tmp(s21),n, @@ -35508,6 +35532,14 @@ 182 | > psi2(1,n1(ms)),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsd_input.F:136:54: + + 116 | > geometry_optimize) + | 2 +...... + 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) @@ -35524,30 +35556,14 @@ 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(*)). -cpsd_input.F:136:54: +cpmd_input.F:172:54: - 116 | > geometry_optimize) + 155 | > geometry_optimize) | 2 ...... - 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) + 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -inner_loop.F:477:27: - - 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) - | 2 -...... - 477 | > dcpl_mb(tmp1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop.F:538:30: - - 473 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) - | 2 -...... - 538 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -35564,22 +35580,22 @@ 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpmd_input.F:172:54: +inner_loop.F:477:27: - 155 | > geometry_optimize) - | 2 + 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) + | 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)). -pspw_et.F:1594:41: + 477 | > dcpl_mb(tmp1(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +inner_loop.F:538:30: - 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) - | 2 + 473 | call D3dB_r_Zero(1,dcpl_mb(tmp1(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)). + 538 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) @@ -35596,6 +35612,14 @@ 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_et.F:1594:41: + + 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) + | 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) @@ -35669,6 +35693,26 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +pspw_director.F:215:34: + + 215 | common /pspw_director_lines/ lines,nlines + | 1 +Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +pspw_director.F:179:34: + + 179 | common /pspw_director_lines/ lines,nlines + | 1 +Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +pspw_director.F:154:34: + + 154 | common /pspw_director_lines/ lines,nlines + | 1 +Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +pspw_director.F:135:34: + + 135 | common /pspw_director_lines/ lines,nlines + | 1 +Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] cgsd_input.F:445:54: 437 | > frac_coord) @@ -35677,196 +35721,166 @@ 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cgsdv5.F:709:25: +cgoptimize1.F:716:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 709 | > 3,dipole) + 716 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:712:25: +cgoptimize1.F:719:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 712 | > 3,cdipole) + 719 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:724:25: +cgoptimize1.F:729:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 724 | > 9,stress) + 729 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsdv5.F:727:25: +cgoptimize1.F:732:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 727 | > 6,lstress) + 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:719:25: +cgmontecarlov1.F:769:27: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 + 197 | call ycopy(30,0.0d0,0,E,1) + | 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: + 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: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 729 | > 9,stress) + 1056 | > 3,dipole) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mmmdv1.F:732:25: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgmontecarlov1.F:1059:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 732 | > 6,lstress) + 1059 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:716:25: +cgmontecarlov1.F:1069:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 716 | > 3,dipole) + 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) -cgoptimize1.F:719:25: +mmmdv1.F:719:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,cdipole) + 719 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:729:25: +mmmdv1.F:729:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 729 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgoptimize1.F:732:25: +mmmdv1.F:732:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1079:25: +cgsdv5.F:709:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1079 | > 3,dipole) + 709 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1082:25: +cgsdv5.F:712:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1082 | > 3,cdipole) + 712 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1092:25: +cgsdv5.F:724:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1092 | > 9,stress) + 724 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmdv5.F:1095:25: +cgsdv5.F:727:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1095 | > 6,lstress) + 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:769:27: - - 197 | call ycopy(30,0.0d0,0,E,1) - | 2 -...... - 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1056:25: +cgmdv5.F:1079:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1056 | > 3,dipole) + 1079 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1059:25: +cgmdv5.F:1082:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1059 | > 3,cdipole) + 1082 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1069:25: +cgmdv5.F:1092:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1069 | > 9,stress) + 1092 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1072:25: +cgmdv5.F:1095:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1072 | > 6,lstress) + 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -bybminimize.F:270:72: - - 270 | deltae = Enew-Eold - | ^ -Warning: 'enew' may be used uninitialized [-Wmaybe-uninitialized] -bybminimize.F:45:21: - - 45 | real*8 Enew,Eold,alpha - | ^ -note: 'enew' was declared here -pspw_director.F:215:34: - - 215 | common /pspw_director_lines/ lines,nlines - | 1 -Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -pspw_director.F:179:34: - - 179 | common /pspw_director_lines/ lines,nlines - | 1 -Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -pspw_director.F:154:34: - - 154 | common /pspw_director_lines/ lines,nlines - | 1 -Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -pspw_director.F:135:34: - - 135 | common /pspw_director_lines/ lines,nlines - | 1 -Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) @@ -35891,6 +35905,16 @@ 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) +bybminimize.F:270:72: + + 270 | deltae = Enew-Eold + | ^ +Warning: 'enew' may be used uninitialized [-Wmaybe-uninitialized] +bybminimize.F:45:21: + + 45 | real*8 Enew,Eold,alpha + | ^ +note: 'enew' 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 @@ -36006,6 +36030,7 @@ 62 | value = btdb_get(rtdb,'nwpw_APC:nga',mt_int,1,nga) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' pspw_APC.F:358:72: 358 | > dbl_mb(b(1)+ngs+(i-1))) @@ -36036,7 +36061,6 @@ 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 @@ -36086,6 +36110,16 @@ 256 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +update_unitcell.F:31:72: + + 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) + | ^ +Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] +update_unitcell.F:15:19: + + 15 | integer r1(2),nion,nionplus3 + | ^ +note: 'r1' declared here cell_optimize.F:44:32: 36 | > mt_int,1,optimize_strategy) @@ -36102,16 +36136,6 @@ 48 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -update_unitcell.F:31:72: - - 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -update_unitcell.F:15:19: - - 15 | integer r1(2),nion,nionplus3 - | ^ -note: 'r1' declared here stress_fd.F:131:53: 120 | > mt_log,1,lstress_numerical)) @@ -36549,17 +36573,25 @@ 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... +Compiling lcao_generate_vnlmatrix.F... Compiling lcao_init_dn.F... Compiling lcao_new_dn.F... Compiling lcao_make_psi.F... Compiling lcao_write_psi.F... Compiling lcaov1.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))) @@ -36592,14 +36624,6 @@ 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)). -wvfnc_new_lcao_density.F:371:29: - - 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) - | 2 -...... - 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vhxcmatrix.F:172:31: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) @@ -36703,12 +36727,12 @@ Compiling io_utils.F... Compiling chkerr.F... Compiling double_factorial.f... -Compiling bessel_transform.F... -Compiling paw_gauss_weights.F... -Compiling paw_spher_grid.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +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] +Compiling paw_spher_grid.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] @@ -36733,8 +36757,8 @@ Making all in paw_basis make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_basis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_basis' -Compiling paw_basis.F... Compiling paw_small_basis.F... +Compiling paw_basis.F... Compiling paw_basis_data.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] @@ -37038,9 +37062,9 @@ Making all in paw_vloc make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_vloc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_vloc' -Compiling paw_energy_vloc_atom.F... Compiling paw_matrix_vloc.F... Compiling paw_vloc.F... +Compiling paw_energy_vloc_atom.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_vloc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_vloc' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpaw.lock @@ -37365,8 +37389,8 @@ Making all in paw_Grsm_list make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_Grsm_list' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_Grsm_list' -Compiling paw_Grsm_list.F... Compiling paw_lmbfgs.F... +Compiling paw_Grsm_list.F... paw_lmbfgs.F:80:32: 59 | call yscal(ngras,(-1.0d0),g,1) @@ -37664,145 +37688,153 @@ Compiling paw_sd.F... Compiling paw_cpmd.F... Compiling paw_inner_loop.F... -Compiling paw_inner_loop_md.F... Compiling psi_marat_write.F... Compiling paw_output.F... -paw_inner_loop.F:327:32: +Compiling paw_inner_loop_md.F... +paw_inner_loop_md.F:331:32: - 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) + 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) | 2 ...... - 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:327:40: +paw_inner_loop_md.F:331:40: - 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) + 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) | 2 ...... - 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:345:44: +paw_inner_loop_md.F:356:44: - 303 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) + 307 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) | 2 ...... - 345 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) + 356 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:392:28: +paw_inner_loop_md.F:403:28: - 375 | > dn_cmp_smooth, + 386 | > dn_cmp_smooth, | 2 ...... - 392 | > dcpl_mb(vh(1)), + 403 | > dcpl_mb(vh(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:409:32: +paw_inner_loop_md.F:420:32: - 304 | call Pack_c_unpack(1,psi_r(1,n)) + 308 | call Pack_c_unpack(1,psi_r(1,n)) | 2 ...... - 409 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) + 420 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:410:32: +paw_inner_loop_md.F:421:32: - 305 | call D3dB_cr_fft3b(1,psi_r(1,n)) + 309 | call D3dB_cr_fft3b(1,psi_r(1,n)) | 2 ...... - 410 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) + 421 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:411:35: +paw_inner_loop_md.F:422:35: - 306 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) + 310 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) | 2 ...... - 411 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) + 422 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:603:41: - - 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 - | 2 -...... - 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:675:25: +paw_inner_loop_md.F:722:23: - 376 | > dcpl_mb(dng(1)), + 387 | > dcpl_mb(dng(1)), | 2 ...... - 675 | > dn_cmp_smooth, - | 1 + 722 | > dn_cmp_smooth, + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop_md.F:331:32: +paw_inner_loop.F:327:32: - 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) + 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) | 2 ...... - 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop_md.F:331:40: +paw_inner_loop.F:327:40: - 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) + 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) | 2 ...... - 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop_md.F:356:44: +paw_inner_loop.F:345:44: - 307 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) + 303 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) | 2 ...... - 356 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) + 345 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:403:28: +paw_inner_loop.F:392:28: - 386 | > dn_cmp_smooth, + 375 | > dn_cmp_smooth, | 2 ...... - 403 | > dcpl_mb(vh(1)), + 392 | > dcpl_mb(vh(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:420:32: +paw_inner_loop.F:409:32: - 308 | call Pack_c_unpack(1,psi_r(1,n)) + 304 | call Pack_c_unpack(1,psi_r(1,n)) | 2 ...... - 420 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) + 409 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:421:32: +paw_inner_loop.F:410:32: - 309 | call D3dB_cr_fft3b(1,psi_r(1,n)) + 305 | call D3dB_cr_fft3b(1,psi_r(1,n)) | 2 ...... - 421 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) + 410 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:422:35: +paw_inner_loop.F:411:35: - 310 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) + 306 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) | 2 ...... - 422 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) + 411 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:722:23: +paw_inner_loop.F:603:41: - 387 | > dcpl_mb(dng(1)), + 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 + | 2 +...... + 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw_inner_loop.F:675:25: + + 376 | > dcpl_mb(dng(1)), | 2 ...... - 722 | > dn_cmp_smooth, - | 1 + 675 | > dn_cmp_smooth, + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw_sd.F:903:40: + + 331 | call ycopy(20,0.0d0,0,E,1) + | 2 +...... + 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_cpmd.F:538:40: 306 | call ycopy(30,0.0d0,0,E,1) @@ -37819,14 +37851,6 @@ 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 @@ -37847,8 +37871,8 @@ Compiling paw_noit_energy.F... Compiling paw_gradient.F... Compiling paw_stress.F... -Compiling paw_minimizer.F... Compiling paw_cgsd_energy.F... +Compiling paw_minimizer.F... Compiling paw_cgminimize.F... Compiling paw_bfgsminimize.F... Compiling paw_nominimize.F... @@ -38006,11 +38030,11 @@ 282 | value = rtdb_put(rtdb,'band:fake_mass',mt_dbl,1,fake_mass) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/minimizer' Compiling task_band.F... Compiling band_energy.F... Compiling band_noit_energy.F... Compiling band_gradient.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/minimizer' Compiling band_stress.F... band_energy.F:69:51: @@ -38297,26 +38321,6 @@ 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) @@ -38337,6 +38341,26 @@ 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 @@ -38422,14 +38446,14 @@ Compiling integrate_kbpp_band_local.F... Compiling integrate_kbpp_band_nonlocal.F... Compiling integrate_kbpp_band_orb.F... -Compiling kbpp_band_ray.F... Compiling integrate_kbpp_band_ray.F... +Compiling kbpp_band_ray.F... Compiling integrate_kbpp_band_local_new.F... Compiling integrate_kbpp_band_nonlocal_new.F... Compiling cpsp_stress_formatter_auto.F... Compiling kbpp_band_stress.F... -Compiling integrate_kbpp_band_stress_local.F... Compiling integrate_kbpp_band_stress_nonlocal.F... +Compiling integrate_kbpp_band_stress_local.F... Compiling integrate_kbpp_band_stress_ray.F... Compiling integrate_kbpp_band_stress_local_new.F... Compiling integrate_kbpp_band_stress_nonlocal_new.F... @@ -38439,10 +38463,10 @@ Compiling Spherical_band.F... Compiling hghpp_band.F... Compiling rkbpp_band.F... -Compiling kbpp_e_band.F... Compiling integrate_kbpp_e_band_nonlocal.F... -Compiling integrate_kbpp_e_band_local.F... Compiling integrate_kbpp_e_band_nonlocal_new.F... +Compiling kbpp_e_band.F... +Compiling integrate_kbpp_e_band_local.F... Compiling integrate_kbpp_e_band_local_new.F... Compiling integrate_kbpp_e_band_ray.F... Compiling kbpp_e_band_stress.F... @@ -38451,6 +38475,60 @@ Compiling integrate_kbpp_e_band_stress_ray.F... Compiling integrate_kbpp_e_band_stress_nonlocal.F... Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... +kbpp_band_orb.F:104:48: + + 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 104 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_band_orb.F:240:23: + + 239 | call iwrite(2,version,1) + | 2 + 240 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_band_orb.F:245:23: + + 241 | call dwrite(2,unita,9) + | 2 +...... + 245 | call dwrite(2,rcut,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_band_orb.F:246:23: + + 241 | call dwrite(2,unita,9) + | 2 +...... + 246 | call dwrite(2,lmbda,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_band_stress.F:106:27: + + 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 105 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 106 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +kbpp_band_stress.F:110:27: + + 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 110 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_band_stress.F:316:23: + + 315 | call iwrite(2,version,1) + | 2 + 316 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -38490,60 +38568,6 @@ 388 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band_stress.F:117:48: - - 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 117 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band_stress.F:118:49: - - 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band_stress.F:336:23: - - 335 | call iwrite(2,version,1) - | 2 - 336 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_orb.F:104:48: - - 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 104 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_orb.F:240:23: - - 239 | call iwrite(2,version,1) - | 2 - 240 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_orb.F:245:23: - - 241 | call dwrite(2,unita,9) - | 2 -...... - 245 | call dwrite(2,rcut,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_band_orb.F:246:23: - - 241 | call dwrite(2,unita,9) - | 2 -...... - 246 | call dwrite(2,lmbda,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_e_band.F:125:48: 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -38560,22 +38584,6 @@ 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) -kbpp_band_stress.F:106:27: - - 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 105 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 106 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbpp_band_stress.F:110:27: - - 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 110 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_e_band.F:386:23: 384 | call iwrite(2,psp_type,1) @@ -38608,13 +38616,54 @@ 405 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_band_stress.F:316:23: +hghpp_band.F:123:27: - 315 | call iwrite(2,version,1) + 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 +...... + 123 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hghpp_band.F:374:23: + + 372 | call iwrite(2,psp_type,1) | 2 - 316 | call iwrite(2,ngrid,3) + 373 | call iwrite(2,version,1) + 374 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghpp_band.F:377:23: + + 375 | call dwrite(2,unita,9) + | 2 + 376 | call cwrite(2,atom,2) + 377 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:378:23: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 378 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:395:23: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 395 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:472:25: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -38678,54 +38727,29 @@ 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)). -hghpp_band.F:123:27: +kbpp_e_band_stress.F:117:48: - 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 + 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 ...... - 123 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hghpp_band.F:374:23: - - 372 | call iwrite(2,psp_type,1) - | 2 - 373 | call iwrite(2,version,1) - 374 | call iwrite(2,ngrid,3) - | 1 + 117 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghpp_band.F:377:23: - - 375 | call dwrite(2,unita,9) - | 2 - 376 | call cwrite(2,atom,2) - 377 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:378:23: +kbpp_e_band_stress.F:118:49: - 375 | call dwrite(2,unita,9) - | 2 + 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 ...... - 378 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:395:23: + 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band_stress.F:336:23: - 375 | call dwrite(2,unita,9) + 335 | call iwrite(2,version,1) | 2 -...... - 395 | call dwrite(2,rcore,1) + 336 | call iwrite(2,ngrid,3) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:472:25: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rkbpp_band.F:854:72: 854 | return @@ -38762,6 +38786,29 @@ Compiling c_wvfnc_adjust.F... Compiling c_v_wvfnc_new.F... Compiling pspw_reformat_c_wvfnc.F... +c_v_wvfnc_new.F:56:20: + + 55 | call iwrite(6,version,1) + | 2 + 56 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_v_wvfnc_new.F:64:20: + + 55 | call iwrite(6,version,1) + | 2 +...... + 64 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_v_wvfnc_new.F:74:24: + + 57 | call dwrite(6,unita,9) + | 2 +...... + 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_expander.F:58:19: 57 | call iread(5,version,1) @@ -38824,29 +38871,6 @@ 128 | call dwrite(6,rx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_v_wvfnc_new.F:56:20: - - 55 | call iwrite(6,version,1) - | 2 - 56 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:64:20: - - 55 | call iwrite(6,version,1) - | 2 -...... - 64 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:74:24: - - 57 | call dwrite(6,unita,9) - | 2 -...... - 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_new.F:188:20: 187 | call iwrite(6,version,1) @@ -39324,6 +39348,11 @@ 1566 | > orb2, npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsp_stress.F:249:56: + + 249 | integer nproj,l_prj,psi1_shift,occ1_tag,occ1_shift,occ_shift + | ^ +Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp_relativistic.F:570:72: 570 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -39354,11 +39383,6 @@ 383 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[2]' was declared here -cpsp_stress.F:249:56: - - 249 | integer nproj,l_prj,psi1_shift,occ1_tag,occ1_shift,occ_shift - | ^ -Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp_relativistic.F:837:72: 837 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -39752,6 +39776,21 @@ Compiling v_cpsi_write.F... Compiling c_rho_symmetrizer.F... Compiling cpsi_printeigall.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) cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) @@ -39762,13 +39801,6 @@ 85 | > failed) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -crho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_write.F:92:23: 91 | call iwrite(6,version,1) @@ -39784,21 +39816,6 @@ 101 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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) v_cpsi_read.F:90:22: 89 | call iread(5,version,1) @@ -39838,85 +39855,6 @@ 203 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsi_write.F:108:26: - - 107 | call iwrite(6,version,1) - | 2 - 108 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:117:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 117 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:310:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 310 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:319:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 319 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:449:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 449 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:458:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 458 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:462:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 462 | call iwrite(37,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:465:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 465 | call iwrite(37,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:589:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 589 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:598:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 598 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -40020,6 +39958,13 @@ 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) BGrsm.F:113:34: 83 | call ycopy(nsize,0.0d0,0,A,1) @@ -40036,6 +39981,85 @@ 138 | call ycopy(nsize,A,1,C,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsi_write.F:108:26: + + 107 | call iwrite(6,version,1) + | 2 + 108 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:117:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 117 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:310:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 310 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:319:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 319 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:449:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 449 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:458:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 458 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:462:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 462 | call iwrite(37,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:465:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 465 | call iwrite(37,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:589:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 589 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:598:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 598 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -40587,9 +40611,9 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.a band_APC.o band_atom_Efield.o +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.a /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.a make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' @@ -40613,13 +40637,13 @@ Making all in minimizer make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' -make[6]: 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' Compiling ofpw_minimizer.F... Compiling ofpw_cgsd_energy.F... Compiling ofpw_cgminimize.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' ofpw_minimizer.F:503:25: 500 | value = btdb_put(rtdb,'ofpw:energy',mt_dbl,1,EV) @@ -40968,11 +40992,11 @@ Compiling spssb4.F... Compiling dpssb5.F... Compiling spssb5.F... -Compiling dpssf.F... Compiling spssf.F... Compiling dpssf2.F... Compiling spssf2.F... Compiling dpssf3.F... +Compiling dpssf.F... Compiling spssf3.F... Compiling dpssf4.F... Compiling spssf4.F... @@ -40983,233 +41007,231 @@ Compiling drfftf.F... Compiling srfftf.F... Compiling drffti.F... -Compiling srffti.F... -Compiling drftb1.F... -Compiling srftb1.F... -Compiling drftf1.F... -Compiling srftf1.F... -dpssf2.F:25:41: +dpssb2.F:25:41: 20 | do 103 i=2,ido,2 | 2 ...... - 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 + 25 | ch(i,k,2) = wa1(i-1)*ti2+wa1(i)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf2.F:26:43: +dpssb2.F:26:43: 20 | do 103 i=2,ido,2 | 2 ...... - 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 + 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) -dpssf4.F:51:43: +Compiling srffti.F... +dpssb3.F:46:41: - 34 | do 103 i=2,ido,2 + 33 | do 103 i=2,ido,2 | 2 ...... - 51 | ch(i-1,k,2) = wa1(i-1)*cr2+wa1(i)*ci2 - | 1 + 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 + | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:51:43: +dpssb3.F:47:43: - 34 | do 103 i=2,ido,2 + 33 | do 103 i=2,ido,2 | 2 ...... - 51 | ch(i-1,k,2) = wa1(i-1)*cr2-wa1(i)*ci2 + 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:52:41: +dpssb3.F:48:41: - 34 | do 103 i=2,ido,2 + 33 | do 103 i=2,ido,2 | 2 ...... - 52 | ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2 + 48 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:53:43: +dpssb3.F:49:43: - 34 | do 103 i=2,ido,2 + 33 | do 103 i=2,ido,2 | 2 ...... - 53 | ch(i-1,k,3) = wa2(i-1)*cr3-wa2(i)*ci3 + 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:54:41: +dpssb5.F:81:43: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 54 | ch(i,k,3) = wa2(i-1)*ci3+wa2(i)*cr3 - | 1 + 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 + | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:52:41: +dpssb5.F:82:41: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 52 | ch(i,k,2) = wa1(i-1)*ci2-wa1(i)*cr2 + 82 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:55:43: +dpssb5.F:83:43: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 55 | ch(i-1,k,4) = wa3(i-1)*cr4-wa3(i)*ci4 + 83 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:53:43: +dpssb5.F:84:41: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 53 | ch(i-1,k,3) = wa2(i-1)*cr3+wa2(i)*ci3 - | 1 + 84 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 + | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:56:41: +dpssb5.F:85:43: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 - | 1 + 85 | ch(i-1,k,4) = wa3(i-1)*dr4-wa3(i)*di4 + | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:54:41: +dpssb5.F:86:41: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 + 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:55:43: +dpssb5.F:87:43: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 55 | ch(i-1,k,4) = wa3(i-1)*cr4+wa3(i)*ci4 + 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:56:41: +dpssb5.F:88:41: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 + 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:46:41: +dpssb4.F:51:43: - 33 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 + 51 | ch(i-1,k,2) = wa1(i-1)*cr2-wa1(i)*ci2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssb4.F:52:41: + + 34 | do 103 i=2,ido,2 + | 2 +...... + 52 | ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:47:43: +dpssb4.F:53:43: - 33 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 + 53 | ch(i-1,k,3) = wa2(i-1)*cr3-wa2(i)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:48:41: +dpssb4.F:54:41: - 33 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 48 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 + 54 | ch(i,k,3) = wa2(i-1)*ci3+wa2(i)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:49:43: +dpssb4.F:55:43: - 33 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 + 55 | ch(i-1,k,4) = wa3(i-1)*cr4-wa3(i)*ci4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb2.F:25:41: +dpssb4.F:56:41: - 20 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 25 | ch(i,k,2) = wa1(i-1)*ti2+wa1(i)*tr2 + 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb2.F:26:43: +Compiling drftb1.F... +Compiling srftb1.F... +dpssf2.F:25:41: 20 | do 103 i=2,ido,2 | 2 ...... - 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 - | 1 + 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 + | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:81:43: +dpssf2.F:26:43: - 54 | do 103 i=2,ido,2 + 20 | do 103 i=2,ido,2 | 2 ...... - 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 + 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:82:41: - - 54 | do 103 i=2,ido,2 - | 2 -...... - 82 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:83:43: +dpssf4.F:51:43: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 83 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 + 51 | ch(i-1,k,2) = wa1(i-1)*cr2+wa1(i)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:84:41: +dpssf4.F:52:41: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 84 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 + 52 | ch(i,k,2) = wa1(i-1)*ci2-wa1(i)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:85:43: +dpssf4.F:53:43: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 85 | ch(i-1,k,4) = wa3(i-1)*dr4-wa3(i)*di4 + 53 | ch(i-1,k,3) = wa2(i-1)*cr3+wa2(i)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:86:41: +dpssf4.F:54:41: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 + 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:87:43: +dpssf4.F:55:43: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 + 55 | ch(i-1,k,4) = wa3(i-1)*cr4+wa3(i)*ci4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:88:41: +dpssf4.F:56:41: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 + 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf5.F:76:43: @@ -41300,6 +41322,7 @@ 46 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling drftf1.F... dpssf3.F:47:43: 31 | do 103 i=2,ido,2 @@ -41308,6 +41331,12 @@ 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 srftf1.F... +Compiling drfti1.F... +Compiling srfti1.F... +Compiling dradb2.F... +Compiling sradb2.F... +Compiling sradb3.F... scfti1.F:14:72: 14 | 103 ntry = ntry+2 @@ -41318,6 +41347,10 @@ 12 | 102 ntry = ntryh(j) | ^ note: 'ntry' was declared here +Compiling dradb3.F... +Compiling dradb4.F... +Compiling sradb4.F... +Compiling dradb5.F... dcfti1.F:19:72: 19 | if (j.gt.4) ntry = ntry + 2 @@ -41328,43 +41361,7 @@ 18 | if (j.le.4) ntry = ntryh(j) | ^ note: 'ntry' was declared here -Compiling drfti1.F... -Compiling srfti1.F... -Compiling dradb2.F... -Compiling sradb2.F... -Compiling dradb3.F... -Compiling sradb3.F... -Compiling dradb4.F... -Compiling sradb4.F... -Compiling dradb5.F... Compiling sradb5.F... -Compiling dradbg.F... -Compiling sradbg.F... -Compiling dradf2.F... -Compiling sradf2.F... -Compiling dradf3.F... -Compiling sradf3.F... -Compiling dradf4.F... -Compiling sradf4.F... -Compiling sradf5.F... -dradb2.F:33:44: - - 28 | do i = 1, (ido - 1)/2 - | 2 -...... - 33 | ch(i*2,k,2) = wa1(i*2-1)*tr2 - wa1(i*2)*ti2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb2.F:34:46: - - 28 | do i = 1, (ido - 1)/2 - | 2 -...... - 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 dradf5.F... -Compiling dradfg.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -41397,212 +41394,177 @@ 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 sradfg.F... -dradb4.F:54:44: +Compiling sradbg.F... +Compiling dradbg.F... +Compiling sradf2.F... +Compiling dradf2.F... +dradb5.F:71:44: - 37 | do i = 1, ((ido - 1)/2) + 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 54 | ch(i*2,k,2) = wa1(i*2-1)*cr2 - wa1(i*2)*ci2 + 71 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:55:46: +dradb5.F:72:46: - 37 | do i = 1, ((ido - 1)/2) + 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 55 | ch(1+i*2,k,2) = wa1(i*2-1)*ci2 + wa1(i*2)*cr2 + 72 | ch(1+i*2,k,2) = wa1(i*2-1)*di2 + wa1(i*2)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:56:44: +dradb5.F:73:44: - 37 | do i = 1, ((ido - 1)/2) + 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 56 | ch(i*2,k,3) = wa2(i*2-1)*cr3 - wa2(i*2)*ci3 + 73 | ch(i*2,k,3) = wa2(i*2-1)*dr3 - wa2(i*2)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:57:46: +dradb5.F:74:46: - 37 | do i = 1, ((ido - 1)/2) + 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 57 | ch(1+i*2,k,3) = wa2(i*2-1)*ci3 + wa2(i*2)*cr3 + 74 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:58:44: +dradb5.F:75:44: - 37 | do i = 1, ((ido - 1)/2) + 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 58 | ch(i*2,k,4) = wa3(i*2-1)*cr4 - wa3(i*2)*ci4 + 75 | ch(i*2,k,4) = wa3(i*2-1)*dr4 - wa3(i*2)*di4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:59:46: +dradb5.F:76:46: - 37 | do i = 1, ((ido - 1)/2) + 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf2.F:29:44: - - 28 | do i = 1, ((ido - 1)/2) - | 2 - 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf2.F:30:46: - - 28 | do i = 1, ((ido - 1)/2) - | 2 - 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf3.F:32:44: - - 31 | do i = 1, ((ido - 1)/2) - | 2 - 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf3.F:33:46: - - 31 | do i = 1, ((ido - 1)/2) - | 2 - 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - 33 | di2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) + 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) -dradf3.F:34:44: +dradb5.F:77:44: - 31 | do i = 1, ((ido - 1)/2) + 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 34 | dr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) + 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) -dradf3.F:35:46: +dradb5.F:78:46: - 31 | do i = 1, ((ido - 1)/2) + 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf4.F:36:44: - - 35 | 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) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf4.F:37:46: - - 35 | do i = 1, ((ido - 1)/2) - | 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) + 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) -dradf4.F:38:44: +dradb2.F:33:44: - 35 | do i = 1, ((ido - 1)/2) + 28 | 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) + 33 | ch(i*2,k,2) = wa1(i*2-1)*tr2 - wa1(i*2)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf4.F:39:46: +dradb2.F:34:46: - 35 | do i = 1, ((ido - 1)/2) + 28 | 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) + 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) -dradf4.F:40:44: +dradb4.F:54:44: - 35 | do i = 1, ((ido - 1)/2) + 37 | 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) + 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) -dradf4.F:41:46: +dradb4.F:55:46: - 35 | do i = 1, ((ido - 1)/2) + 37 | 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) + 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:71:44: +dradb4.F:56:44: - 44 | do i = 1, ((ido - 1)/2) + 37 | do i = 1, ((ido - 1)/2) | 2 ...... - 71 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 + 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:72:46: +dradb4.F:57:46: - 44 | do i = 1, ((ido - 1)/2) + 37 | do i = 1, ((ido - 1)/2) | 2 ...... - 72 | ch(1+i*2,k,2) = wa1(i*2-1)*di2 + wa1(i*2)*dr2 + 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:73:44: +dradb4.F:58:44: - 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 + 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:74:46: +dradb4.F:59:46: - 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 + 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) -dradb5.F:75:44: +srfti1.F:16:72: - 44 | do i = 1, ((ido - 1)/2) + 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 sradf3.F... +dradf2.F:29:44: + + 28 | do i = 1, ((ido - 1)/2) | 2 -...... - 75 | ch(i*2,k,4) = wa3(i*2-1)*dr4 - wa3(i*2)*di4 + 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb5.F:76:46: +dradf2.F:30:46: - 44 | do i = 1, ((ido - 1)/2) + 28 | do i = 1, ((ido - 1)/2) | 2 -...... - 76 | ch(1+i*2,k,4) = wa3(i*2-1)*di4 + wa3(i*2)*dr4 + 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb5.F:77:44: +Compiling dradf3.F... +Compiling dradf4.F... +Compiling sradf4.F... +Compiling dradf5.F... +Compiling sradf5.F... +Compiling dradfg.F... +dradf3.F:32:44: - 44 | do i = 1, ((ido - 1)/2) + 31 | do i = 1, ((ido - 1)/2) | 2 -...... - 77 | ch(i*2,k,5) = wa4(i*2-1)*dr5 - wa4(i*2)*di5 + 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) -dradb5.F:78:46: - - 44 | do i = 1, ((ido - 1)/2) - | 2 -...... - 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) dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -41666,16 +41628,78 @@ 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) -srfti1.F:16:72: +dradf3.F:33:46: - 16 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -srfti1.F:14:10: + 31 | do i = 1, ((ido - 1)/2) + | 2 + 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + 33 | di2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradf3.F:34:44: - 14 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here + 31 | do i = 1, ((ido - 1)/2) + | 2 +...... + 34 | dr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradf3.F:35:46: + + 31 | do i = 1, ((ido - 1)/2) + | 2 +...... + 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradf4.F:36:44: + + 35 | 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) + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradf4.F:37:46: + + 35 | do i = 1, ((ido - 1)/2) + | 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) +dradf4.F:38:44: + + 35 | 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) + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradf4.F:39:46: + + 35 | 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) + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradf4.F:40:44: + + 35 | do i = 1, ((ido - 1)/2) + | 2 +...... + 40 | cr4 = wa3(i*2-1)*cc(i*2,k,4) + wa3(i*2)*cc(1+i*2,k,4) + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradf4.F:41:46: + + 35 | do i = 1, ((ido - 1)/2) + | 2 +...... + 41 | ci4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradfg.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/fftpack' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/fftpack' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpfft.lock @@ -41771,8 +41795,8 @@ Compiling ana_init.F... Compiling ana_inirms.F... Compiling ana_initx.F... -Compiling ana_input.F... Compiling ana_pltgrd.F... +Compiling ana_input.F... Compiling ana_rama.F... Compiling ana_rdhdr.F... Compiling ana_rdf.F... @@ -41801,22 +41825,6 @@ 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -ana_rdtop.F:165:29: - - 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) - | 2 - 164 | if(ltop) then - 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -ana_pltgrd.F:159:29: - - 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) - | 2 - 158 | call ga_brdcst(mag_d02,xmin,3*ma_sizeof(mt_dbl,1,mt_byte),0) - 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) @@ -41842,6 +41850,22 @@ 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) +ana_rdtop.F:165:29: + + 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) + | 2 + 164 | if(ltop) then + 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +ana_pltgrd.F:159:29: + + 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) + | 2 + 158 | call ga_brdcst(mag_d02,xmin,3*ma_sizeof(mt_dbl,1,mt_byte),0) + 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -42127,22 +42151,6 @@ 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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) pme_grid.F:522:49: 361 | + jlsl+maxy-1,grid(minx,miny,k),mgrx) @@ -42175,6 +42183,22 @@ 486 | call ga_put(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cf_rdtop.F:356:28: + + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 +...... + 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cf_rdtop.F:472:28: + + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 +...... + 472 | call ga_brdcst(mcf_69,iffld,numbi,0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_init.F:520:28: 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) @@ -42589,22 +42613,19 @@ Compiling drdy_nwc_get.F... Compiling react2.F... Compiling saddle.F... -Compiling diagf.F... Compiling setpth.F... -Compiling pmlqsp.F... Compiling mxlneq.F... -Compiling pmclqa.F... Compiling path.F... +Compiling diagf.F... Compiling path2.F... +Compiling pmlqsp.F... +Compiling pmclqa.F... Compiling pot1.F... Compiling pmlqa.F... -Compiling dsdt.F... Compiling euler.F... -Compiling rsp.F... +Compiling dsdt.F... Compiling pmcube.F... -Compiling fdiag.F... -Compiling potsp.F... -Compiling projct.F... +Compiling rsp.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -42613,9 +42634,12 @@ 113 | if (.not. rtdb_put(rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling fdiag.F... +Compiling potsp.F... Compiling pythag.F... -Compiling getstr.F... +Compiling projct.F... Compiling io.F... +Compiling getstr.F... Compiling sumout.F... Compiling wfiles.F... Compiling nwc_gen.F... @@ -42753,6 +42777,19 @@ 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))) + | 2 +...... + 112 | if (.not. rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmmm_lbfgsb.F:322:72: + + 322 | + call errquit( pname//'Failed to deallocate memory') + | 1 +Warning: Missing actual argument for argument '_formal_6' at (1) qmmm_input.F:550:44: 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) @@ -42774,19 +42811,59 @@ 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -qmmm_lbfgsb.F:112:56: +qmmm_pes.F:112:28: - 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) - | 2 + 104 | + 1,ncycles)) + | 2 ...... - 112 | if (.not. rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) + 112 | + 2,rb)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +qmmm_check_forces.F:100:56: + + 47 | > mt_int,1,nregion)) + | 2 +...... + 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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)). -qmmm_lbfgsb.F:322:72: +qmmm_output.F:70:43: - 322 | + call errquit( pname//'Failed to deallocate memory') + 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 +...... + 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmmm_data.F:111:72: + + 111 | + call errquit(pname//'failed to get bqzone from mm',0) | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) +Warning: Missing actual argument for argument '_formal_7' at (1) +qmmm_data.F:126:43: + + 33 | if(.not.rtdb_get(irtdb,'charge',mt_dbl,1,qcharge)) then + | 2 +...... + 126 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmmm_data.F:127:45: + + 95 | if (.not.rtdb_put(irtdb,"qmmm:uqmatm",mt_dbl,1,eatoms)) + | 2 +...... + 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) @@ -42803,30 +42880,6 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(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)). -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_pes.F:112:28: - - 104 | + 1,ncycles)) - | 2 -...... - 112 | + 2,rb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -42851,34 +42904,29 @@ 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_output.F:70:43: +task_qmmm_optimize.F:173:32: - 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 + 166 | > mt_dbl,1,etol)) + | 2 ...... - 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 2 + 173 | > mt_int,1,nregion)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_data.F:111:72: - - 111 | + call errquit(pname//'failed to get bqzone from mm',0) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -qmmm_data.F:126:43: +task_qmmm_optimize.F:687:28: - 33 | if(.not.rtdb_get(irtdb,'charge',mt_dbl,1,qcharge)) then - | 2 + 166 | > mt_dbl,1,etol)) + | 2 ...... - 126 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_data.F:127:45: + 687 | + 2,rb)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_qmmm_optimize.F:608:58: - 95 | if (.not.rtdb_put(irtdb,"qmmm:uqmatm",mt_dbl,1,eatoms)) - | 2 + 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) + | 1 ...... - 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) - | 1 + 767 | + 1,r)) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_utils.F:105:72: @@ -42922,50 +42970,6 @@ 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_fep.F:828:72: - - 828 | tsum = taver*ns - | ^ -Warning: 'taver' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_fep.F:791:28: - - 791 | double precision taver - | ^ -note: 'taver' was declared here -task_qmmm_fep.F:903:72: - - 903 | de(n) = -kb_au*tav*log(fsum(n)/(in+nf0)) - | ^ -Warning: 'nf0' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_fep.F:786:23: - - 786 | integer in,nf,nf0 - | ^ -note: 'nf0' was declared here -task_qmmm_optimize.F:173:32: - - 166 | > mt_dbl,1,etol)) - | 2 -...... - 173 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_optimize.F:687:28: - - 166 | > mt_dbl,1,etol)) - | 2 -...... - 687 | + 2,rb)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_optimize.F:608:58: - - 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 -...... - 767 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_esp.F:182:36: 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) @@ -43018,6 +43022,26 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +task_qmmm_fep.F:828:72: + + 828 | tsum = taver*ns + | ^ +Warning: 'taver' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_fep.F:791:28: + + 791 | double precision taver + | ^ +note: 'taver' was declared here +task_qmmm_fep.F:903:72: + + 903 | de(n) = -kb_au*tav*log(fsum(n)/(in+nf0)) + | ^ +Warning: 'nf0' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_fep.F:786:23: + + 786 | integer in,nf,nf0 + | ^ +note: 'nf0' was declared here qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -43028,22 +43052,6 @@ 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_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_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -43175,11 +43183,6 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_bq_data.fh:27:26: - - 27 | common/qmmm_bq_data/ - | 1 -Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] task_qmmm_abc.F:119:11: 119 | > fn, @@ -43193,6 +43196,27 @@ 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_bq_data.fh:27:26: + + 27 | common/qmmm_bq_data/ + | 1 +Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +task_qmmm_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_geom.F:703:28: 703 | > 0, @@ -43289,8 +43313,8 @@ Compiling qmd_nucl_dt2.F... Compiling qmd_nucl_dt.F... Compiling qmd_gradient.F... -Compiling qmd_thermostat.F... Compiling qmd_geom_store.F... +Compiling qmd_thermostat.F... Compiling qmd_kinetic.F... Compiling qmd_write_trj.F... Compiling qmd_write_rst.F... @@ -43309,12 +43333,12 @@ Compiling qmd_coup.F... Compiling qmd_move_civecs.F... Compiling qmd_elec_prop.F... -Compiling qmd_tddft_enmo.F... Compiling qmd_tdks_enmo.F... +Compiling qmd_tddft_enmo.F... Compiling qmd_namd_init.F... Compiling qmd_namd_input.F... -Compiling qmd_coords_vels.F... Compiling qmd_set_den.F... +Compiling qmd_coords_vels.F... Compiling qmd_civecs_read.F... Compiling qmd_property.F... Compiling qmd_ext.F... @@ -43326,22 +43350,6 @@ 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_init.F:86:55: - - 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmd_input.F:67:55: - - 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) - | 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_namd_input.F:46:52: 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -43350,14 +43358,6 @@ 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmd_input.F:406:52: - - 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then - | 2 -...... - 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmd_namd_init.F:72:49: 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -43366,6 +43366,30 @@ 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_init.F:86:55: + + 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmd_driver.F:135:55: + + 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) + | 2 +...... + 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +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_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -43390,22 +43414,22 @@ 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_driver.F:135:55: +qmd_input.F:67:55: - 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) - | 2 + 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) + | 2 ...... - 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) + 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) (REAL(8)/LOGICAL(8)). -qmd_main.F:109:52: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmd_input.F:406:52: - 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)) + 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: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/qmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/qmd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libqmd.lock @@ -43663,7 +43687,6 @@ 890 | if (.not.rtdb_put(rtdb,'tce:qrot',mt_dbl,anumrot,arot)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' Compiling tce_tile.F... Compiling tce_ao1e.F... Compiling tce_mo1e.F... @@ -43676,6 +43699,7 @@ Compiling gatodra.F... Compiling gatoeaf.F... Compiling get_block.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' Compiling put_block.F... Compiling add_block.F... Compiling tce_tidy.F... @@ -43701,9 +43725,6 @@ Compiling copyfile.F... Compiling ddotfile.F... Compiling daxfile.F... -Compiling tce_aod1.F... -Compiling daxpyfile.F... -Compiling dscalfile.F... tce_energy.F:605:15: 594 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -43720,16 +43741,6 @@ 612 | 1 read_integrals)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling tce_mod1.F... -Compiling tce_nud1.F... -Compiling tce_mod1_offset.F... -Compiling sym_abelian_axis.F... -Compiling tce_mod1_new.F... -Compiling tce_mod1_offset_new.F... -Compiling tce_eom_init.F... -Compiling tce_eom_tidy.F... -Compiling tce_eom_xdiagon.F... -Compiling tce_eom_ydiagon.F... put_block.F:64:72: 64 | filename = filenames(j) @@ -43748,34 +43759,11 @@ 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 tce_t1_offset.F... -Compiling tce_t2_offset.F... -Compiling tce_t3_offset.F... get_block.F:21:17: 21 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -tce_mod1_new.F:173:24: - - 89 | if (debugprint) call ga_print(g_aod1) - | 2 -...... - 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_x1_offset.F... -Compiling tce_t4_offset.F... -Compiling tce_x2_offset.F... -add_block.F:29:17: - - 29 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_x3_offset.F... -Compiling tce_x4_offset.F... -Compiling tce_y2_offset.F... -Compiling tce_y1_offset.F... deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -43786,8 +43774,44 @@ 22 | integer i,j | ^ note: 'j' was declared here +add_block.F:29:17: + + 29 | integer i,j + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling daxpyfile.F... +Compiling dscalfile.F... +Compiling tce_aod1.F... +Compiling tce_nud1.F... +Compiling tce_mod1.F... +Compiling tce_mod1_offset.F... +Compiling sym_abelian_axis.F... +Compiling tce_mod1_new.F... +Compiling tce_mod1_offset_new.F... +Compiling tce_eom_init.F... +Compiling tce_eom_tidy.F... +Compiling tce_eom_xdiagon.F... +Compiling tce_eom_ydiagon.F... +Compiling tce_t1_offset.F... +Compiling tce_t2_offset.F... +Compiling tce_t3_offset.F... +Compiling tce_t4_offset.F... +Compiling tce_x1_offset.F... +Compiling tce_x2_offset.F... +Compiling tce_x3_offset.F... +Compiling tce_x4_offset.F... +Compiling tce_y1_offset.F... +Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... +tce_mod1_new.F:173:24: + + 89 | if (debugprint) call ga_print(g_aod1) + | 2 +...... + 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_mbpt2.F... Compiling tce_restricted.F... Compiling tce_hash.F... @@ -43802,14 +43826,20 @@ Compiling tce_ao2e_cholesky_2d.F... Compiling tce_ao2e_cholesky_4d.F... Compiling e2_offset_2_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 get_block_ind.F... -Compiling tce_hash_ind.F... Compiling get_block_ind_sf.F... -Compiling tce_mo2e_trans.F... -Compiling atpart_nalength.F... +Compiling tce_hash_ind.F... Compiling tce_mo2e_offset_intorb.F... Compiling tce_mo2e_offset_size.F... +Compiling tce_mo2e_trans.F... Compiling tce_mo2e_zones_4a_disk_ga.F... +Compiling atpart_nalength.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop.F... +Compiling tce_mo2e_zones_4a_disk_2s_new.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -43818,8 +43848,6 @@ 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_mo2e_zones_4a_disk_ga_chop.F... -Compiling tce_mo2e_zones_4a_disk_2s_new.F... Compiling tce_restart.F... Compiling tce_restart_triples.F... Compiling tce_restart_quadruples.F... @@ -43836,6 +43864,8 @@ Compiling tce_property.F... Compiling tce_diagnose_t1.F... Compiling tce_fourindex_driver.F... +Compiling tce_fock_create.F... +Compiling tce_multipole_create.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -43856,6 +43886,7 @@ 61 | integer inx1,inx2,inx3,inx4 | ^ note: 'inx2' was declared here +Compiling tce_reference_check.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -43896,31 +43927,12 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling tce_fock_create.F... -Compiling tce_multipole_create.F... -Compiling tce_reference_check.F... Compiling tce_fourindex_cleanup.F... Compiling tce_fock_destroy.F... Compiling tce_multipole_destroy.F... Compiling tce_create_t1.F... Compiling tce_create_t2.F... Compiling tce_create_t3.F... -Compiling tce_create_t4.F... -Compiling tce_create_x1.F... -Compiling tce_create_x3.F... -Compiling tce_create_x2.F... -Compiling tce_create_x4.F... -Compiling tce_create_y1.F... -Compiling tce_create_y2.F... -Compiling tce_create_y3.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_create_y4.F... -Compiling tce_clone_x1.F... -Compiling tce_clone_x2.F... -Compiling tce_clone_x3.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -43971,6 +43983,33 @@ 21 | INTEGER size_last | ^ note: 'size_last' was declared here +Compiling tce_create_t4.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +Compiling tce_create_x1.F... +Compiling tce_create_x2.F... +Compiling tce_create_x3.F... +Compiling tce_create_x4.F... +Compiling tce_create_y1.F... +tce_tile.F:357:72: + + 357 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile.F:68:23: + + 68 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here +Compiling tce_create_y2.F... +Compiling tce_create_y3.F... +Compiling tce_create_y4.F... +Compiling tce_clone_x1.F... +Compiling tce_clone_x2.F... +Compiling tce_clone_x3.F... +Compiling tce_clone_x4.F... +Compiling tce_clone_y1.F... +Compiling tce_clone_y2.F... +Compiling tce_clone_y3.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -43979,31 +44018,6 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_clone_x4.F... -Compiling tce_clone_y1.F... -Compiling tce_clone_y2.F... -Compiling tce_clone_y3.F... -Compiling tce_clone_y4.F... -Compiling tce_t1_offset_new.F... -Compiling tce_t2_offset_new.F... -Compiling tce_t3_offset_new.F... -Compiling tce_t4_offset_new.F... -Compiling tce_x1_offset_new.F... -Compiling tce_x2_offset_new.F... -Compiling tce_x3_offset_new.F... -Compiling tce_x4_offset_new.F... -Compiling tce_y1_offset_new.F... -Compiling tce_y2_offset_new.F... -Compiling tce_y3_offset_new.F... -Compiling tce_ccsd_driver.F... -Compiling tce_ccsdtq_driver.F... -Compiling tce_y4_offset_new.F... -Compiling tce_ccsdt_driver.F... -Compiling tce_ccsd_perturbative.F... -Compiling tce_ccsd_lambda_perturbative.F... -Compiling tce_ccsd_lambda_driver.F... -Compiling tce_ccsdt_lambda_driver.F... -Compiling tce_ccsdtq_lambda_driver.F... tce_mo2e_zones_4a_disk_ga.F:574:72: 574 | key_end(i)=ibuba @@ -44014,60 +44028,14 @@ 78 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_ccsd_response_driver.F... -Compiling tce_ccsdt_response_driver.F... -Compiling tce_ccsdtq_response_driver.F... -Compiling tce_ccsd_symm_polar.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 +Compiling tce_clone_y4.F... +Compiling tce_t1_offset_new.F... +Compiling tce_t2_offset_new.F... +Compiling tce_t3_offset_new.F... +Compiling tce_t4_offset_new.F... +Compiling tce_x1_offset_new.F... +Compiling tce_x2_offset_new.F... +Compiling tce_x3_offset_new.F... get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -44128,16 +44096,58 @@ 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling tce_ccsdt_symm_polar.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' -Compiling tce_ccsdtq_symm_polar.F... -Compiling tce_ccsd_lambda_response_driver.F... -Compiling tce_ccsd_asym_polar.F... -Compiling tce_ccsd_hyperpolar.F... -Compiling tce_ao2e_new.F... -Compiling tce_mo2e_new.F... -Compiling tce_tile_new.F... -Compiling tce_init_new.F... +Compiling tce_x4_offset_new.F... +Compiling tce_y1_offset_new.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 tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -44148,35 +44158,58 @@ 84 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_y2_offset_new.F... +Compiling tce_y3_offset_new.F... +Compiling tce_y4_offset_new.F... +Compiling tce_ccsd_driver.F... +Compiling tce_ccsdt_driver.F... +Compiling tce_ccsdtq_driver.F... +Compiling tce_ccsd_perturbative.F... +Compiling tce_ccsd_lambda_perturbative.F... +Compiling tce_ccsd_lambda_driver.F... +Compiling tce_ccsdt_lambda_driver.F... +Compiling tce_ccsdtq_lambda_driver.F... +Compiling tce_ccsd_response_driver.F... +Compiling tce_ccsdt_response_driver.F... +Compiling tce_ccsdtq_response_driver.F... +Compiling tce_ccsdt_symm_polar.F... +Compiling tce_ccsdtq_symm_polar.F... +Compiling tce_ccsd_lambda_response_driver.F... +Compiling tce_ccsd_asym_polar.F... +Compiling tce_ccsd_hyperpolar.F... +Compiling tce_ccsd_symm_polar.F... +Compiling tce_ao2e_new.F... +Compiling tce_mo2e_new.F... +Compiling tce_tile_new.F... +Compiling tce_init_new.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... Compiling tce_ao2e_disk.F... Compiling tce_mo2e_disk.F... -tce_tile.F:357:72: - - 357 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile.F:68:23: - - 68 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here Compiling tce_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_incore_2eorb_split.F... Compiling tce_mo2e_offset_intorb_hybrid.F... Compiling tce_mo2e_2emet3.F... Compiling tce_mo2e_2emet3_n5.F... Compiling tce_mo2e_2emet4.F... -Compiling tce_mo2e_2emet4_n5.F... Compiling get_hash_block_ma.F... +Compiling tce_mo2e_2emet4_n5.F... Compiling ccsd_energy_loc.F... Compiling cc2_energy.F... Compiling ccsd_lambda.F... Compiling ccsd_lr_alpha.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 ccsd_qr_beta.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -44217,28 +44250,27 @@ 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 ccsd_qr_beta.F... Compiling tce_dgeev.F... Compiling tce_schmidt.F... +Compiling tce_diis.F... +Compiling tce_diis_init.F... +Compiling tce_diis_switch.F... Compiling tensor_read_write.F... +tce_dgeev.F:402:72: + + 402 | WORK( 1 ) = MAXWRK + | ^ +Warning: 'maxwrk' may be used uninitialized [-Wmaybe-uninitialized] +tce_dgeev.F:124:37: + + 124 | $ MAXB, MAXWRK, MINWRK, NOUT + | ^ +note: 'maxwrk' was declared here +Compiling tce_diis_tidy.F... Compiling tce_diis_act.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... +Compiling tce_jacobi_t1.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... -Compiling tce_t2a_offset.F... -Compiling tce_x2a_offset.F... -Compiling new_ga4ind_N5.F... -Compiling new4ind_N5_osu.F... -Compiling tce_mo2e_zones_4a_disk_ga_N5.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... -Compiling tce_diis.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -44255,6 +44287,8 @@ 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_t2.F... +Compiling tce_jacobi_t3.F... tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a @@ -44265,18 +44299,13 @@ 387 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -tce_dgeev.F:402:72: - - 402 | WORK( 1 ) = MAXWRK - | ^ -Warning: 'maxwrk' may be used uninitialized [-Wmaybe-uninitialized] -tce_dgeev.F:124:37: - - 124 | $ MAXB, MAXWRK, MINWRK, NOUT - | ^ -note: 'maxwrk' was declared here -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... +Compiling tce_jacobi_t4.F... +Compiling tce_jacobi_l1.F... +Compiling tce_jacobi_l2.F... +Compiling tce_t2a_offset.F... +Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_x1.F... tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -44287,28 +44316,10 @@ 42 | logical rohf | ^ note: 'rohf' was declared here -Compiling tce_diis_tidy.F... -Compiling tce_eom_xguess.F... -Compiling tce_jacobi_t1.F... -Compiling tce_eom_yguess.F... -Compiling ma_transpose.F... -Compiling tce_jacobi_t3.F... -Compiling tce_jacobi_t4.F... -Compiling tce_jacobi_t2.F... -Compiling tce_jacobi_l1.F... -Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l3.F... -Compiling tce_jacobi_l4.F... -tce_mo2e_2emet4_n5.F:578:72: - - 578 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4_n5.F:82:34: - - 82 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here +Compiling tce_x2a_offset.F... +Compiling tce_jacobi_x2.F... +Compiling new_ga4ind_N5.F... +Compiling tce_jacobi_x3.F... tce_mo2e_2emet3_n5.F:602:72: 602 | key_end(i)=ibuba @@ -44319,16 +44330,23 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_2emet3.F:572:72: +Compiling new4ind_N5_osu.F... +Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_y1.F... +tce_mo2e_2emet4_n5.F:578:72: - 572 | key_end(i)=ibuba + 578 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3.F:76:34: +tce_mo2e_2emet4_n5.F:82:34: - 76 | integer imaxp12,istart,ibuba,sumx + 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_y3.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... tce_mo2e_2emet4.F:578:72: 578 | key_end(i)=ibuba @@ -44339,15 +44357,21 @@ 82 | 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... -new_ga4ind_N5.F:2049:39: +Compiling tce_jacobi_y4.F... +tce_mo2e_2emet3.F:572:72: - 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, - | 1 -Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) + 572 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet3.F:76:34: + + 76 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +Compiling tce_eom_yguess.F... +Compiling tce_eom_xguess.F... +Compiling ma_transpose.F... +Compiling tce_jacobi_t3a.F... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -44358,35 +44382,25 @@ 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -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... +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) make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: 753 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: - - 738 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: - - 91 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: 261 | if(size_4af.le.size_max2) then @@ -44460,6 +44474,22 @@ Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a +echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a +/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +Making all in diis2 +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' +tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: + + 738 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: + + 91 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here tce_mo2e_zones_4a_disk_ga_N5.F:700:72: 700 | key_end(i)=ibuba @@ -44470,12 +44500,6 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' -Making all in diis2 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' Compiling tce_diis2.F... Compiling tce_jacobi_tr1.F... @@ -44514,8 +44538,8 @@ Compiling ccsd_2pdm_hppp_mo.F... Compiling ccsd_2pdm_pphh_mo.F... Compiling ccsd_2pdm_pphp_mo.F... -Compiling zvec_x_a_a.F... Compiling ccsd_2pdm_pppp_mo.F... +Compiling zvec_x_a_a.F... Compiling zvec_x_a_b_a.F... Compiling zvec_x_a_b_b.F... Compiling zvec_x_a_c_a.F... @@ -44540,7 +44564,6 @@ Compiling ccsd_zvec.F... Compiling wdm_hh_mo_a.F... Compiling wdm_hh_mo_b_a_a.F... -Compiling wdm_hh_mo_b_a_b.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -44557,6 +44580,7 @@ 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling wdm_hh_mo_b_a_b.F... Compiling wdm_hh_mo_b_b_a.F... Compiling wdm_hh_mo_b_b_b.F... Compiling wdm_hh_mo_c_a.F... @@ -44598,12 +44622,12 @@ Compiling tce_dens_hhhh_offset.F... Compiling tce_dens_hhhp_offset.F... Compiling tce_dens_hhpp_offset.F... -Compiling tce_dens_hphp_offset.F... Compiling tce_dens_hphh_offset.F... +Compiling tce_dens_hphp_offset.F... Compiling tce_dens_hppp_offset.F... Compiling tce_dens_pphh_offset.F... -Compiling tce_dens_pppp_offset.F... Compiling tce_dens_pphp_offset.F... +Compiling tce_dens_pppp_offset.F... Compiling tce_zvec_x1_offset.F... Compiling tce_2pdm_offset.F... Compiling put_2pdm_hhhh.F... @@ -44623,8 +44647,8 @@ Compiling put_1pdm_pp.F... Compiling put_1pwdm_hp.F... Compiling ao_tiles.F... -Compiling ao_1prdm_write.F... Compiling btrans1.F... +Compiling ao_1prdm_write.F... Compiling tce_gradients_doit.F... Compiling tce_grad_force.F... Compiling tce_grad1.F... @@ -44632,21 +44656,32 @@ Compiling sym_2pdm_ao.F... Compiling btrans2.F... Compiling eomccsd_energy.F... +Compiling eomccsd_gradients.F... Compiling eomccsd_left.F... Compiling eomccsd_1pdm_hh_mo.F... -Compiling eomccsd_gradients.F... Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_eomccsd_1prdm.F... Compiling eomccsd_2pdm_hhhh_mo.F... Compiling eomccsd_2pdm_hhhp_mo.F... Compiling eomccsd_2pdm_hhpp_mo.F... +Compiling eomccsd_2pdm_hphh_mo.F... Compiling eomccsd_2pdm_hphp_mo.F... Compiling eomccsd_2pdm_hppp_mo.F... -Compiling eomccsd_2pdm_pphh_mo.F... -Compiling eomccsd_2pdm_hphh_mo.F... Compiling eomccsd_2pdm_pphp_mo.F... -Compiling eomccsd_2pdm_pppp_mo.F... +Compiling eomccsd_2pdm_pphh_mo.F... +tce_grad_force.F:202:63: + + 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 2 + 201 | $ ocdfit = .false. + 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling eomccsd_z1.F... +Compiling eomccsd_2pdm_pppp_mo.F... +Compiling eomccsd_2pdm_pphh_zvec_mo.F... +Compiling eomccsd_z2.F... +Compiling eomccsd_1pdm_hp_mo.F... eomccsd_energy.F:96:72: 96 | cpu=cpu+util_cpusec() @@ -44667,7 +44702,6 @@ 26 | double precision cpu, wall | ^ note: 'wall' declared here -Compiling eomccsd_z2.F... eomccsd_left.F:96:72: 96 | cpu=cpu+util_cpusec() @@ -44688,16 +44722,6 @@ 37 | double precision cpu, wall | ^ note: 'wall' declared here -tce_grad_force.F:202:63: - - 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 201 | $ ocdfit = .false. - 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling eomccsd_2pdm_pphh_zvec_mo.F... -Compiling eomccsd_1pdm_hp_mo.F... Compiling eomccsd_1pdm_ph_mo.F... Compiling eomccsd_x1_grad.F... Compiling eomccsd_x2_grad.F... @@ -44823,24 +44847,24 @@ Compiling ccsd_t_pstat.F... Compiling ccsd_t_dot.F... Compiling ccsd_t_neword.F... -ccsdt2_q.F:77:72: +ccsd2_q.F:55:72: - 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) + 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:42:21: +ccsd2_q.F:32:21: - 42 | integer k_right,l_right + 32 | integer k_right,l_right | ^ note: 'k_right' declared here -ccsd2_q.F:55:72: +ccsdt2_q.F:77:72: - 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) + 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsd2_q.F:32:21: +ccsdt2_q.F:42:21: - 32 | integer k_right,l_right + 42 | integer k_right,l_right | ^ note: 'k_right' declared here ccsd_t_restart.F:82:21: @@ -44859,14 +44883,24 @@ 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)). -ccsdt2_q.F:83:72: +ccsd2_t.F:75:72: - 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) + 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_right' is used uninitialized [-Wuninitialized] +ccsd2_t.F:35:21: + + 35 | integer k_right,l_right + | ^ +note: 'k_right' declared here +ccsd2_t.F:80:72: + + 80 | 4 l_i1_offset_5,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:43:20: +ccsd2_t.F:36:20: - 43 | integer k_left,l_left + 36 | integer k_left,l_left | ^ note: 'k_left' declared here ccsd2_q.F:58:72: @@ -44879,24 +44913,14 @@ 33 | integer k_left,l_left | ^ note: 'k_left' declared here -ccsd2_t.F:75:72: - - 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsd2_t.F:35:21: - - 35 | integer k_right,l_right - | ^ -note: 'k_right' declared here -ccsd2_t.F:80:72: +ccsdt2_q.F:83:72: - 80 | 4 l_i1_offset_5,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsd2_t.F:36:20: +ccsdt2_q.F:43:20: - 36 | integer k_left,l_left + 43 | integer k_left,l_left | ^ note: 'k_left' declared here cr_qcisd_t.F:260:72: @@ -44970,8 +44994,8 @@ Compiling offset_cr_eomccsd_t_n2_1_6_1.F... Compiling cr_eomccsd_t_n2_1_7.F... Compiling cr_eomccsd_t_n2_1_7_1.F... -Compiling cr_eomccsd_t_n2_1_7_2.F... Compiling offset_cr_eomccsd_t_n2_1_7_1.F... +Compiling cr_eomccsd_t_n2_1_7_2.F... Compiling cr_eomccsd_t_n2_1_8.F... cr_eomccsd_t_gr.F:143:72: @@ -44993,8 +45017,8 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -Compiling offset_cr_eomccsd_t_n2_1_8_1.F... Compiling cr_eomccsd_t_n2_1_8_1.F... +Compiling offset_cr_eomccsd_t_n2_1_8_1.F... Compiling cr_eomccsd_t_n2_1_8_2.F... Compiling cr_eomccsd_t_n2_1_9.F... cr_eomccsd_t.F:265:72: @@ -45024,8 +45048,8 @@ Compiling offset_cr_eomccsd_t_n2_2_1_1.F... Compiling cr_eomccsd_t_n2_2_1_2.F... Compiling cr_eomccsd_t_n2_2_1_3.F... -Compiling cr_eomccsd_t_n2_3.F... Compiling cr_eomccsd_t_n2_2_1_4.F... +Compiling cr_eomccsd_t_n2_3.F... Compiling cr_eomccsd_t_n2_3_1.F... Compiling offset_cr_eomccsd_t_n2_3_1.F... Compiling cr_eomccsd_t_n2_3_2_1.F... @@ -45042,30 +45066,30 @@ Compiling cr_eomccsd_t_n2_4_1_1.F... Compiling offset_cr_eomccsd_t_n2_4_1_1.F... Compiling cr_eomccsd_t_n2_4_1_2.F... -Compiling cr_eomccsd_t_n2_4_1_2_1.F... Compiling offset_cr_eomccsd_t_n2_4_1_2_1.F... +Compiling cr_eomccsd_t_n2_4_1_2_1.F... Compiling cr_eomccsd_t_n2_4_1_3.F... Compiling cr_eomccsd_t_n2_4_1_3_1.F... Compiling offset_cr_eomccsd_t_n2_4_1_3_1.F... Compiling cr_eomccsd_t_n2_4_1_4.F... Compiling cr_eomccsd_t_n2_4_2.F... +Compiling offset_cr_eomccsd_t_n2_4_2_1.F... Compiling cr_eomccsd_t_n2_4_2_1.F... Compiling cr_eomccsd_t_n2_4_2_2.F... -Compiling offset_cr_eomccsd_t_n2_4_2_1.F... -Compiling offset_cr_eomccsd_t_n2_4_2_2_1.F... Compiling cr_eomccsd_t_n2_4_2_2_1.F... +Compiling offset_cr_eomccsd_t_n2_4_2_2_1.F... Compiling cr_eomccsd_t_n2_4_2_2_2.F... -Compiling cr_eomccsd_t_n2_4_2_4.F... Compiling cr_eomccsd_t_n2_4_2_3.F... Compiling cr_eomccsd_t_n2_5.F... -Compiling offset_cr_eomccsd_t_n2_5_1.F... +Compiling cr_eomccsd_t_n2_4_2_4.F... Compiling cr_eomccsd_t_n2_5_1.F... +Compiling offset_cr_eomccsd_t_n2_5_1.F... Compiling cr_eomccsd_t_n2_5_2.F... -Compiling offset_cr_eomccsd_t_n2_5_2_1.F... Compiling cr_eomccsd_t_n2_5_2_1.F... +Compiling offset_cr_eomccsd_t_n2_5_2_1.F... Compiling cr_eomccsd_t_n2_5_2_2.F... -Compiling offset_cr_eomccsd_t_n2_5_2_2_1.F... Compiling cr_eomccsd_t_n2_5_2_2_1.F... +Compiling offset_cr_eomccsd_t_n2_5_2_2_1.F... Compiling cr_eomccsd_t_n2_5_2_2_2.F... Compiling cr_eomccsd_t_n2_5_2_3.F... Compiling cr_eomccsd_t_n2_5_3.F... @@ -45075,8 +45099,8 @@ Compiling cr_eomccsd_t_n2_5_4.F... Compiling cr_eomccsd_t_n2_5_4_1.F... Compiling offset_cr_eomccsd_t_n2_5_4_1.F... -Compiling cr_eomccsd_t_n2_5_5.F... Compiling cr_eomccsd_t_n2_5_4_2.F... +Compiling cr_eomccsd_t_n2_5_5.F... Compiling cr_eomccsd_t_n2_5_5_1.F... Compiling offset_cr_eomccsd_t_n2_5_5_1.F... Compiling cr_eomccsd_t_n2_5_5_2.F... @@ -45094,47 +45118,47 @@ Compiling q3rexpt2_6dts.F... Compiling creomccsd_t_n2_mem_6dts.F... Compiling cr_eomccsd_t_6dts.F... -Compiling cr_ccsd_t_E_6dts.F... 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' @@ -45576,42 +45600,42 @@ 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 | ^ @@ -45811,26 +45835,26 @@ Compiling ccsdt_t3_8_2_1.F... Compiling OFFSET_ccsdt_t3_8_2_1.F... Compiling ccsdt_t3_8_2_2.F... -Compiling ccsdt_t3_8_3_1.F... Compiling ccsdt_t3_8_3.F... +Compiling ccsdt_t3_8_3_1.F... Compiling OFFSET_ccsdt_t3_8_3_1.F... Compiling ccsdt_t3_8_3_2.F... Compiling ccsdt_t3_8_4.F... -Compiling ccsdt_t3_8_5_1.F... Compiling ccsdt_t3_8_5.F... +Compiling ccsdt_t3_8_5_1.F... Compiling OFFSET_ccsdt_t3_8_5_1.F... Compiling ccsdt_t3_9.F... -Compiling OFFSET_ccsdt_t3_9_1.F... Compiling ccsdt_t3_9_1.F... +Compiling OFFSET_ccsdt_t3_9_1.F... Compiling ccsdt_t3a_1.F... Compiling ccsdt_t3a_1_1.F... Compiling OFFSET_ccsdt_t3a_1_1.F... Compiling ccsdt_t3a_1_2.F... +Compiling ccsdt_t3a_1_2_1.F... Compiling OFFSET_ccsdt_t3a_1_2_1.F... Compiling ccsdt_t3a_1_2_2.F... -Compiling ccsdt_t3a_1_2_1.F... -Compiling OFFSET_ccsdt_t3a_1_2_2_1.F... Compiling ccsdt_t3a_1_2_2_1.F... +Compiling OFFSET_ccsdt_t3a_1_2_2_1.F... Compiling ccsdt_t3a_1_2_2_2.F... Compiling ccsdt_t3a_1_2_3.F... Compiling ccsdt_t3a_1_3.F... @@ -45845,10 +45869,10 @@ Compiling ccsdt_t3a_1_5_1.F... Compiling OFFSET_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... -Compiling ccsdt_t3a_2_1.F... +Compiling ccsdt_t3a_1_6.F... Compiling ccsdt_t3a_2.F... +Compiling ccsdt_t3a_2_1.F... Compiling OFFSET_ccsdt_t3a_2_1.F... Compiling ccsdt_t3a_2_2.F... Compiling ccsdt_t3a_2_3.F... @@ -45857,8 +45881,8 @@ Compiling ccsdt_t3a_2_3_2.F... Compiling ccsdt_t3a_2_4.F... Compiling ccsdt_t3a_2_5.F... -Compiling ccsdt_t3a_3.F... Compiling ccsdt_t3a_3_1.F... +Compiling ccsdt_t3a_3.F... Compiling OFFSET_ccsdt_t3a_3_1.F... Compiling ccsdt_t3a_3_2.F... Compiling ccsdt_t3a_3_2_1.F... @@ -45871,10 +45895,10 @@ Compiling OFFSET_ccsdt_t3a_4_1.F... Compiling ccsdt_t3a_4_2.F... Compiling ccsdt_t3a_4_3.F... -Compiling ccsdt_t3a_5_1.F... Compiling ccsdt_t3a_5.F... -Compiling ccsdt_t3a_5_2.F... +Compiling ccsdt_t3a_5_1.F... Compiling OFFSET_ccsdt_t3a_5_1.F... +Compiling ccsdt_t3a_5_2.F... Compiling ccsdt_t3a_5_2_1.F... Compiling OFFSET_ccsdt_t3a_5_2_1.F... Compiling ccsdt_t3a_5_2_2.F... @@ -45883,8 +45907,8 @@ Compiling ccsdt_t3a_6_1.F... Compiling OFFSET_ccsdt_t3a_6_1.F... Compiling ccsdt_t3a_6_2.F... -Compiling ccsdt_t3a_6_3.F... Compiling ccsdt_t3a_7.F... +Compiling ccsdt_t3a_6_3.F... Compiling ccsdt_t3a_8.F... Compiling ccsdt_t3a_8_1.F... Compiling OFFSET_ccsdt_t3a_8_1.F... @@ -45906,8 +45930,8 @@ Compiling ccsdt_t3a_8_3_2.F... Compiling ccsdt_t3a_8_4.F... Compiling ccsdt_t3a_8_5.F... -Compiling ccsdt_t3a_8_5_1.F... Compiling OFFSET_ccsdt_t3a_8_5_1.F... +Compiling ccsdt_t3a_8_5_1.F... Compiling ccsdt_t3a_9.F... Compiling ccsdt_t3a_9_1.F... Compiling OFFSET_ccsdt_t3a_9_1.F... @@ -45918,8 +45942,8 @@ Compiling acolo_1p_2h.F... Compiling acolo_2h.F... Compiling acolo_1h.F... -Compiling acolo_2p_1h.F... Compiling acolo_1p_1h.F... +Compiling acolo_2p_1h.F... Compiling acolo_1p.F... Compiling acolo_1a_2h.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ccsdt' @@ -45950,8 +45974,8 @@ Compiling ccsdt_lambda1_3_1.F... Compiling OFFSET_ccsdt_lambda1_3_1.F... Compiling ccsdt_lambda1_3_2.F... -Compiling ccsdt_lambda1_3_3.F... Compiling ccsdt_lambda1_3_3_1.F... +Compiling ccsdt_lambda1_3_3.F... Compiling OFFSET_ccsdt_lambda1_3_3_1.F... Compiling ccsdt_lambda1_4.F... Compiling ccsdt_lambda1_5.F... @@ -45995,8 +46019,8 @@ Compiling ccsdt_lambda1_6_3.F... Compiling ccsdt_lambda1_6_3_1.F... Compiling OFFSET_ccsdt_lambda1_6_3_1.F... -Compiling ccsdt_lambda1_6_4.F... Compiling ccsdt_lambda1_6_3_2.F... +Compiling ccsdt_lambda1_6_4.F... Compiling ccsdt_lambda1_6_4_1.F... Compiling OFFSET_ccsdt_lambda1_6_4_1.F... Compiling ccsdt_lambda1_6_4_2.F... @@ -46016,8 +46040,8 @@ Compiling ccsdt_lambda1_8_2.F... Compiling ccsdt_lambda1_8_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_1.F... -Compiling ccsdt_lambda1_8_2_2_1.F... Compiling ccsdt_lambda1_8_2_2.F... +Compiling ccsdt_lambda1_8_2_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_2_1.F... Compiling ccsdt_lambda1_8_2_2_2.F... Compiling ccsdt_lambda1_8_2_2_2_1.F... @@ -46077,8 +46101,8 @@ Compiling ccsdt_lambda1_8_12_2.F... Compiling ccsdt_lambda1_8_12_3.F... Compiling ccsdt_lambda1_8_13.F... -Compiling ccsdt_lambda1_8_13_1.F... Compiling OFFSET_ccsdt_lambda1_8_13_1.F... +Compiling ccsdt_lambda1_8_13_1.F... Compiling ccsdt_lambda1_8_13_2.F... Compiling ccsdt_lambda1_8_13_3.F... Compiling ccsdt_lambda1_8_14.F... @@ -46086,8 +46110,8 @@ Compiling OFFSET_ccsdt_lambda1_8_14_1.F... Compiling ccsdt_lambda1_8_14_2.F... Compiling ccsdt_lambda1_9.F... -Compiling ccsdt_lambda1_9_1.F... Compiling OFFSET_ccsdt_lambda1_9_1.F... +Compiling ccsdt_lambda1_9_1.F... Compiling ccsdt_lambda1_9_2.F... Compiling ccsdt_lambda1_9_3.F... Compiling ccsdt_lambda1_9_4.F... @@ -46097,16 +46121,16 @@ Compiling ccsdt_lambda1_9_4_3.F... Compiling ccsdt_lambda1_9_5.F... Compiling ccsdt_lambda1_9_5_1.F... -Compiling OFFSET_ccsdt_lambda1_9_5_1.F... Compiling ccsdt_lambda1_9_5_2.F... -Compiling ccsdt_lambda1_9_5_2_1.F... +Compiling OFFSET_ccsdt_lambda1_9_5_1.F... Compiling OFFSET_ccsdt_lambda1_9_5_2_1.F... +Compiling ccsdt_lambda1_9_5_2_1.F... Compiling ccsdt_lambda1_9_5_2_2.F... Compiling ccsdt_lambda1_9_6.F... Compiling ccsdt_lambda1_9_6_1.F... Compiling OFFSET_ccsdt_lambda1_9_6_1.F... -Compiling ccsdt_lambda1_10_1.F... Compiling ccsdt_lambda1_10.F... +Compiling ccsdt_lambda1_10_1.F... Compiling OFFSET_ccsdt_lambda1_10_1.F... Compiling ccsdt_lambda1_10_2.F... Compiling ccsdt_lambda1_10_3.F... @@ -46114,8 +46138,8 @@ Compiling ccsdt_lambda1_11_1.F... Compiling OFFSET_ccsdt_lambda1_11_1.F... Compiling ccsdt_lambda1_11_2.F... -Compiling ccsdt_lambda1_12.F... Compiling ccsdt_lambda1_11_3.F... +Compiling ccsdt_lambda1_12.F... Compiling ccsdt_lambda1_12_1.F... Compiling OFFSET_ccsdt_lambda1_12_1.F... Compiling ccsdt_lambda1_12_2.F... @@ -46140,8 +46164,8 @@ Compiling ccsdt_lambda1_14_4_1.F... Compiling OFFSET_ccsdt_lambda1_14_4_1.F... Compiling ccsdt_lambda1_14_5.F... -Compiling OFFSET_ccsdt_lambda1_14_5_1.F... Compiling ccsdt_lambda1_14_5_1.F... +Compiling OFFSET_ccsdt_lambda1_14_5_1.F... Compiling ccsdt_lambda1_14_5_2.F... Compiling ccsdt_lambda1_14_6.F... Compiling ccsdt_lambda1_14_6_1.F... @@ -46149,8 +46173,8 @@ Compiling ccsdt_lambda1_14_7.F... Compiling ccsdt_lambda1_14_7_1.F... Compiling OFFSET_ccsdt_lambda1_14_7_1.F... -Compiling ccsdt_lambda1_14_8_1.F... Compiling ccsdt_lambda1_14_8.F... +Compiling ccsdt_lambda1_14_8_1.F... Compiling OFFSET_ccsdt_lambda1_14_8_1.F... Compiling ccsdt_lambda1_14_8_1_1.F... Compiling OFFSET_ccsdt_lambda1_14_8_1_1.F... @@ -46195,8 +46219,8 @@ Compiling OFFSET_ccsdt_lambda1_18_1_4_1.F... Compiling ccsdt_lambda1_18_1_4_1.F... Compiling ccsdt_lambda1_18_1_4_2.F... -Compiling ccsdt_lambda1_18_2.F... Compiling ccsdt_lambda1_18_2_1.F... +Compiling ccsdt_lambda1_18_2.F... Compiling OFFSET_ccsdt_lambda1_18_2_1.F... Compiling ccsdt_lambda1_18_2_2.F... Compiling ccsdt_lambda1_18_3.F... @@ -46251,8 +46275,8 @@ Compiling ccsdt_lambda2_5_2_1.F... Compiling OFFSET_ccsdt_lambda2_5_2_1.F... Compiling ccsdt_lambda2_5_2_2.F... -Compiling ccsdt_lambda2_5_3.F... Compiling ccsdt_lambda2_5_4.F... +Compiling ccsdt_lambda2_5_3.F... Compiling ccsdt_lambda2_6.F... Compiling ccsdt_lambda2_6_1.F... Compiling OFFSET_ccsdt_lambda2_6_1.F... @@ -46310,9 +46334,9 @@ Compiling ccsdt_lambda2_11_2_2_1.F... Compiling OFFSET_ccsdt_lambda2_11_2_2_1.F... Compiling ccsdt_lambda2_11_2_2_2.F... +Compiling ccsdt_lambda2_11_3.F... Compiling ccsdt_lambda2_11_2_3.F... Compiling ccsdt_lambda2_11_3_1.F... -Compiling ccsdt_lambda2_11_3.F... Compiling OFFSET_ccsdt_lambda2_11_3_1.F... Compiling ccsdt_lambda2_11_3_2.F... Compiling ccsdt_lambda2_11_4.F... @@ -46325,8 +46349,8 @@ Compiling ccsdt_lambda2_11_5_2.F... Compiling ccsdt_lambda2_11_6.F... Compiling ccsdt_lambda2_11_7.F... -Compiling ccsdt_lambda2_12.F... Compiling ccsdt_lambda2_12_1.F... +Compiling ccsdt_lambda2_12.F... Compiling OFFSET_ccsdt_lambda2_12_1.F... Compiling ccsdt_lambda2_12_2.F... Compiling ccsdt_lambda2_12_3.F... @@ -46344,8 +46368,8 @@ Compiling ccsdt_lambda2_13.F... Compiling ccsdt_lambda2_13_1.F... Compiling OFFSET_ccsdt_lambda2_13_1.F... -Compiling ccsdt_lambda2_13_2.F... Compiling ccsdt_lambda2_13_3.F... +Compiling ccsdt_lambda2_13_2.F... Compiling ccsdt_lambda2_14.F... Compiling ccsdt_lambda2_14_1.F... Compiling OFFSET_ccsdt_lambda2_14_1.F... @@ -46358,8 +46382,8 @@ Compiling ccsdt_lambda2_16_1.F... Compiling OFFSET_ccsdt_lambda2_16_1.F... Compiling ccsdt_lambda2_16_2.F... -Compiling ccsdt_lambda2_17_1.F... Compiling ccsdt_lambda2_17.F... +Compiling ccsdt_lambda2_17_1.F... Compiling OFFSET_ccsdt_lambda2_17_1.F... Compiling ccsdt_lambda2_18.F... Compiling ccsdt_lambda2_18_1.F... @@ -46386,8 +46410,8 @@ Compiling OFFSET_ccsdt_lambda2_22_1.F... Compiling ccsdt_lambda2_23.F... Compiling ccsdt_lambda2_23_1.F... -Compiling OFFSET_ccsdt_lambda2_23_1.F... Compiling ccsdt_lambda2_23_2.F... +Compiling OFFSET_ccsdt_lambda2_23_1.F... Compiling ccsdt_lambda2_23_2_1.F... Compiling OFFSET_ccsdt_lambda2_23_2_1.F... Compiling ccsdt_lambda2_23_2_2.F... @@ -46487,15 +46511,15 @@ Compiling eomccsdt_density1_5_3_5.F... Compiling eomccsdt_density1_5_3_6_1.F... Compiling eomccsdt_density1_5_3_6.F... -Compiling eomccsdt_density1_5_4_1.F... Compiling eomccsdt_density1_5_3.F... +Compiling eomccsdt_density1_5_4_1.F... Compiling eomccsdt_density1_5_4_2.F... Compiling eomccsdt_density1_5_4_3.F... Compiling eomccsdt_density1_5_4.F... Compiling eomccsdt_density1_5_5_1.F... Compiling eomccsdt_density1_5_5_2.F... -Compiling eomccsdt_density1_5_5.F... Compiling eomccsdt_density1_5_5_3.F... +Compiling eomccsdt_density1_5_5.F... Compiling eomccsdt_density1_5_6_1.F... Compiling eomccsdt_density1_5_6_2.F... Compiling eomccsdt_density1_5_6.F... @@ -46545,8 +46569,8 @@ Compiling eomccsdt_x3_all3.F... Compiling eomccsdt_x3_all6.F... Compiling eomccsdt_x3_all9.F... -Compiling eomccsdt_x3.F... Compiling eomccsdt_y1_all12.F... +Compiling eomccsdt_x3.F... Compiling eomccsdt_y1_all15.F... Compiling eomccsdt_y1_all18.F... Compiling eomccsdt_y1_all20.F... @@ -46691,8 +46715,8 @@ Compiling alpha_2_5_3_1.F... Compiling alpha_2_5_3_2.F... Compiling alpha_2_5_3.F... -Compiling alpha_2_5_4_2_1.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... @@ -46755,8 +46779,8 @@ Compiling alpha_2_8_5_1_1.F... Compiling alpha_2_8_5_1.F... Compiling alpha_2_8_5_2_1.F... -Compiling alpha_2_8_5_2.F... Compiling alpha_2_8_5.F... +Compiling alpha_2_8_5_2.F... Compiling alpha_2_8_6_1_1.F... Compiling alpha_2_8_6_1.F... Compiling alpha_2_8_6_2_1.F... @@ -46768,8 +46792,8 @@ Compiling alpha_2_8_6.F... Compiling alpha_2_8_7_1_1.F... Compiling alpha_2_8_7_1.F... -Compiling alpha_2_8_7.F... Compiling alpha_2_8_8_1_1.F... +Compiling alpha_2_8_7.F... Compiling alpha_2_8_8_1.F... Compiling alpha_2_8_8.F... Compiling alpha_2_8.F... @@ -46989,6 +47013,21 @@ Compiling tce_mrcc_diis.F... Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... +Compiling tce_mrcc_gacp.F... +Compiling tce_mrcc_daxfile.F... +Compiling tce_mrcc_diis_tidy.F... +Compiling tce_jacobi_sub_t1.F... +Compiling tce_jacobi_sub_t2.F... +Compiling tce_mrcc_c1.F... +Compiling tce_mrcc_c1_offset.F... +Compiling tce_mrcc_c2.F... +Compiling tce_mrcc_c2_offset.F... +Compiling tce_mrcc_mul_1.F... +Compiling tce_mrcc_mul_2.F... +Compiling tce_mrcc_diis_save.F... +Compiling tce_mrcc_diis_new.F... +Compiling tce_mrcc_create_cas1.F... +Compiling atpart_nalength_mrcc.F... tce_subnxtask.F:85:72: 85 | end @@ -46999,9 +47038,7 @@ 1 | integer function nxtasksub(nproc,ichunk,p_handle) | ^ note: '__result_nxtasksub' was declared here -Compiling tce_mrcc_gacp.F... -Compiling tce_mrcc_daxfile.F... -Compiling tce_mrcc_diis_tidy.F... +Compiling new_ga4ind_N5uhf_mrcc_lm2.F... tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -47010,16 +47047,6 @@ 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_jacobi_sub_t1.F... -Compiling tce_jacobi_sub_t2.F... -Compiling tce_mrcc_c1.F... -Compiling tce_mrcc_c1_offset.F... -Compiling tce_mrcc_c2.F... -Compiling tce_mrcc_c2_offset.F... -Compiling tce_mrcc_mul_1.F... -Compiling tce_mrcc_mul_2.F... -Compiling tce_mrcc_diis_save.F... -Compiling tce_mrcc_diis_new.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -47028,7 +47055,6 @@ 207 | if (.not.rtdb_get(rtdb,'mrcc:icheckpoint',mt_int,1,icheckpoint)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tce_mrcc_create_cas1.F... tce_mrcc_energy.F:2160:54: 365 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) @@ -47042,8 +47068,6 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling atpart_nalength_mrcc.F... -Compiling new_ga4ind_N5uhf_mrcc_lm2.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -47590,16 +47614,16 @@ Compiling dimqm_EqmN.F... Compiling dimqm_printAtomicDipoles.F... Compiling dimqm_energy.F... -Compiling dimqm_printDipole.F... Compiling dimqm_Dens2Dipoles.F... +Compiling dimqm_printDipole.F... Compiling dimqm_indDipoles.F... Compiling dimqm_printAtoms.F... Compiling dimqm_addop.F... Compiling dimqm_lclfld.F... Compiling seeded_qmr_real.F... Compiling qmr_seed_real.F... -Compiling dimqm_tidy.F... Compiling seeded_qmr_real_augment.F... +Compiling dimqm_tidy.F... Compiling qmr_seed_complex.F... Compiling seeded_qmr_complex.F... Compiling dimqm_broadcast.F... @@ -47612,16 +47636,6 @@ Compiling dim_grid_quadv0a.F... Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... -Compiling dimqm_rohf.F... -Compiling dimqm_util.F... -dimqm_input.F:159:55: - - 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 -...... - 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmr_complex.F:215:41: 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) @@ -47630,6 +47644,15 @@ 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +dimqm_input.F:159:55: + + 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 +...... + 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling dimqm_util.F... matvecReal.F:59:62: 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -47637,13 +47660,7 @@ 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -matvecComplex.F:63:62: - - 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling dimqm_rohf.F... dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -47678,14 +47695,6 @@ 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_printAtomicDipoles.F:63:23: 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) @@ -47694,14 +47703,14 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). -dimqm_printAtoms.F:39:59: +dimpar_input.F:265:38: - 37 | $ elements)) - | 2 - 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) - 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). + 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)) @@ -47710,14 +47719,6 @@ 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)). -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_prep.F:68:63: 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) @@ -47734,6 +47735,22 @@ 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +dimqm_printAtoms.F:39:59: + + 37 | $ elements)) + | 2 + 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) + 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). +seeded_qmr_real_augment.F:130:62: + + 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) + | 2 +...... + 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -47750,22 +47767,6 @@ 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)). -seeded_qmr_real.F:121:38: - - 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) - | 2 -...... - 121 | $ mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -seeded_qmr_real_augment.F:130:62: - - 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) - | 2 -...... - 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). seeded_qmr_real_augment.F:342:49: 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) @@ -47774,6 +47775,22 @@ 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)). +matvecComplex.F:63:62: + + 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 2 + 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmr_seed_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_addop_uhf.F... dimqm_broadcast.F:33:32: 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) @@ -47782,6 +47799,58 @@ 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +seeded_qmr_complex.F:128:37: + + 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) + | 2 +...... + 128 | $ mt_dcpl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/INTEGER(8)). +seeded_qmr_complex.F:155:34: + + 154 | call ga_brdcst(msg_dimqm, sinn, mdtob(2), 0) + | 2 + 155 | call ga_brdcst(msg_dimqm, cosn, mdtob(1), 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +seeded_qmr_complex.F:292:41: + + 163 | call ga_add(ONE_C, g_work(1), dtmp, g_work(5), g_work(1)) + | 2 +...... + 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +dimqm_util.F:73:57: + + 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 +...... + 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +dim_grid_quadv0.F:279:24: + + 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) + | 2 +...... + 279 | $ dbl_mb(k_dimxyz))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dim_grid_quadv0.F:7:37: + + 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) + | 1 +Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) +dimqm_rohf.F:136:59: + + 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) + | 2 +...... + 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -47838,7 +47907,14 @@ 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_addop_uhf.F... +seeded_qmr_real.F:121:38: + + 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) + | 2 +...... + 121 | $ mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dimqm_lclfld.F:199:21: 81 | call ga_zero(g_dipel_i) @@ -47847,58 +47923,6 @@ 199 | call ga_zero(g_dim_r) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -seeded_qmr_complex.F:128:37: - - 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) - | 2 -...... - 128 | $ mt_dcpl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/INTEGER(8)). -seeded_qmr_complex.F:155:34: - - 154 | call ga_brdcst(msg_dimqm, sinn, mdtob(2), 0) - | 2 - 155 | call ga_brdcst(msg_dimqm, cosn, mdtob(1), 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -seeded_qmr_complex.F:292:41: - - 163 | call ga_add(ONE_C, g_work(1), dtmp, g_work(5), g_work(1)) - | 2 -...... - 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -dimqm_util.F:73:57: - - 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 -...... - 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dim_grid_quadv0.F:279:24: - - 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 279 | $ dbl_mb(k_dimxyz))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dim_grid_quadv0.F:7:37: - - 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) - | 1 -Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) -dimqm_rohf.F:136:59: - - 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) - | 2 -...... - 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dimqm_addop_uhf.F:454:33: 449 | $ g_dcv, 1, nbf, 1, nbf, @@ -48035,29 +48059,6 @@ 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)). -gw_cdgw_newton.F:87:28: - - 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 87 | call ga_brdcst(1038,clusters, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_cdgw_newton.F: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)). -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_input.F:64:54: 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) @@ -48098,6 +48099,21 @@ 166 | if (.not. inp_i(nvqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +gw_cdgw_newton.F:87:28: + + 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 + 87 | call ga_brdcst(1038,clusters, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +gw_cdgw_newton.F: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)). gw_analytic_newton.F:104:28: 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -48113,6 +48129,14 @@ 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)). gw_cdgw_graph.F:200:32: 182 | call ga_brdcst(1038,lvars,2*logs,0) @@ -48148,8 +48172,8 @@ Compiling gw_analytic_scalxpy.F... Compiling gw_analytic_sigmac_graph.F... Compiling gw_minres.F... -Compiling gw_cdgw_buildrn_graph.F... Compiling gw_cdgw_buildiw.F... +Compiling gw_cdgw_buildrn_graph.F... Compiling gw_cdgw_buildin_graph.F... Compiling gw_cdgw_buildpi.F... Compiling gw_cdgw_buildrn_minres.F... @@ -48285,8 +48309,8 @@ Compiling yorghr.F... Compiling ygehrd.F... Compiling ysterf.F... -Compiling ylarnv.F... Compiling ylagtf.F... +Compiling ylarnv.F... Compiling ylagts.F... Compiling yasum.F... Compiling ypotri.F... @@ -48294,12 +48318,12 @@ Compiling ysygv.F... Compiling ygeev.F... Compiling ygeevx.F... -Compiling ygels.F... Compiling ygelss.F... Compiling ygtsv.F... +Compiling ygels.F... Compiling ypftrf.F... -Compiling ypftri.F... Compiling ytfsm.F... +Compiling ypftri.F... Compiling ygetrf.F... Compiling ygetri.F... Compiling ygetrs.F... @@ -51962,7 +51986,7 @@ 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.1463286 +Could not open file: tce_mrcc_sublock.F.3132077 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 @@ -52139,20 +52163,20 @@ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h -echo The following subdirectories are built: >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo The following subdirectories are built: >> NWCHEM_CONFIG +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +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 -cat util_module_avail_F.end >> ../util/util_module_avail.F echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h @@ -52175,21 +52199,21 @@ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h -echo The following subdirectories are built: >> NWCHEM_CONFIG +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$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 -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 -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 @@ -52212,8 +52236,8 @@ ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 -Making libraries in include test -d /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64 +Making libraries in include make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include' test -d /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX64 ./util/util_nwchem_version.bash @@ -53940,8 +53964,8 @@ 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' -Compiling rtdb_f2c.c... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' +Compiling rtdb_f2c.c... Compiling rtdb.c... Compiling rtdb_seq.c... Compiling context.c... @@ -54016,14 +54040,6 @@ Compiling task_ncc.F... Compiling task_rfcf.F... Compiling task_gwmol.F... -task_thermo.F:80:61: - - 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_dynamics.F:94:61: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54032,14 +54048,6 @@ 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_rfcf.F:117:61: - - 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_freq.F:131:58: 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54056,6 +54064,22 @@ 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_thermo.F:80:61: + + 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_rfcf.F:117:61: + + 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_gwmol.F:82:53: 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -54096,22 +54120,6 @@ 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_vscf.F:98:52: - - 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) - | 2 -...... - 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_vscf.F:156:58: - - 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -54152,14 +54160,22 @@ 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -task.F:180:50: +task_vscf.F:98:52: - 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) - | 1 + 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) + | 2 ...... - 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). + 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_vscf.F:156:58: + + 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_gradient.F:560:50: 320 | $ numerical)) numerical = .false. @@ -54176,6 +54192,14 @@ 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task.F:180:50: + + 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) + | 1 +...... + 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -54284,8 +54308,8 @@ Compiling sym_mo_adapt.F... Compiling sym_g_sym.F... Compiling wrcell.F... -Compiling sym_irrepname.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-mpich/src/symmetry' @@ -54352,17 +54376,7 @@ Compiling sread.F... Compiling swrite.F... Compiling banner.f... -cp util_v_stub.F util_version.F Compiling util_print.F... -Compiling util_module_avail.F... -Compiling util_nwchem_version.F... -Compiling util_ga_version.F... -Compiling util_nwchem_paper.F... -Compiling util_nwchem_srcdir.F... -Compiling utilc_nwchem_srcdir.c... -Compiling mk_fit_xf.F... -Compiling int_2c_ga.F... -Compiling ma_solve.F... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -54371,10 +54385,7 @@ 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 ga_local_mdot.F... -Compiling util_cpusec.F... -Compiling util_wallsec.F... -Compiling gather.f... +Compiling util_module_avail.F... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -54383,9 +54394,7 @@ 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling scatter.f... -Compiling lcopy.f... -Compiling ga_trace_dg.F... +cp util_v_stub.F util_version.F util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -54394,10 +54403,20 @@ 35 | if (ls .gt. 0) call ga_brdcst(type, c, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_legal.F... -Compiling util_file_name.F... -Compiling util_speak.c... -Compiling util_io_unit.F... +Compiling util_nwchem_version.F... +Compiling util_ga_version.F... +Compiling util_nwchem_paper.F... +Compiling util_nwchem_srcdir.F... +Compiling utilc_nwchem_srcdir.c... +Compiling mk_fit_xf.F... +Compiling int_2c_ga.F... +Compiling ma_solve.F... +Compiling ga_local_mdot.F... +Compiling util_cpusec.F... +Compiling util_wallsec.F... +Compiling gather.f... +Compiling scatter.f... +Compiling ga_trace_dg.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'); @@ -54405,6 +54424,19 @@ fortchar.c:106:10: note: while referencing 'cstring' 106 | char cstring[FC_MAXLEN]; | ^~~~~~~ +ga_local_mdot.F:148:36: + + 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) + | 2 +...... + 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling lcopy.f... +Compiling util_legal.F... +Compiling util_file_name.F... +Compiling util_io_unit.F... +Compiling util_speak.c... Compiling util_rtdb_speak.F... Compiling util_file_copy.c... Compiling util_file_unlink.c... @@ -54425,25 +54457,32 @@ Compiling indint.F... Compiling util_wall_remain.c... Compiling ga_normf.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)). +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 corr_mk_ref.F... -Compiling bgj.F... Compiling nw_inp_from_file.F... +Compiling bgj.F... Compiling movecs_ecce.F... Compiling get_density.F... Compiling moeig_read.F... Compiling util_debug.c... -ga_local_mdot.F:148:36: - - 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) - | 2 -...... - 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling util_erf.F... Compiling util_cflush.c... -Compiling util_length_scale.F... Compiling util_ascii_plot.F... +Compiling util_length_scale.F... Compiling ga_it2.F... Compiling ga_lkain_ext.F... Compiling ma_print.F... @@ -54458,14 +54497,50 @@ Compiling util_test_lu.F... Compiling util_test_eig.F... Compiling util_dra_test.F... -util_file_copy.c: In function 'util_file_parallel_copy': -util_file_copy.c:86:34: warning: unused variable 'msgbuf' [-Wunused-variable] - 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; - | ^~~~~~ -util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] - 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; - | ^~~~~~~~ Compiling util_eaf_test.F... +Compiling util_sf_test.F... +Compiling ga_lkain_2cpl3.F... +Compiling util_io.F... +Compiling util_xyz.F... +Compiling util_ma.F... +Compiling util_mpinap.c... +Compiling ga_lkain_2cpl3_ext.F... +Compiling util_dgeev.F... +Compiling util_nwsort.F... +Compiling util_mygabcast.c... +Compiling util_getppn.c... +util_md.F:118:37: + + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 +...... + 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) +util_md.F:184:37: + + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 +...... + 184 | 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) +util_md.F:257:37: + + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 +...... + 257 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +util_md.F:323:37: + + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 +...... + 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -54474,12 +54549,6 @@ 122 | call ecce_print1(csym, mt_int, sym, nmo) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_sf_test.F... -Compiling ga_lkain_2cpl3.F... -Compiling util_io.F... -Compiling util_xyz.F... -Compiling util_ma.F... -Compiling util_mpinap.c... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -54488,11 +54557,6 @@ 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_dgeev.F... -Compiling ga_lkain_2cpl3_ext.F... -Compiling util_nwsort.F... -Compiling util_getppn.c... -Compiling util_mygabcast.c... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -54501,52 +54565,8 @@ 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_align.F... -Compiling util_intrsc2008.F... Compiling util_units.F... -bgj.F:399:60: - - 69 | & 1, itype)) then - | 2 -...... - 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -./util_scalapack_info.bash -corr_mk_ref.F:384:14: - - 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 384 | $ NFrzVir) ) Then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling util_fadvise.c... -Compiling ga_conjg.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 nwmolden.F... -Compiling ao_1prdm_read.F... -Compiling ao_1prdm_write.F... -Compiling util_strips.F... -Compiling util_poltensor.F... -Compiling util_mygop.F... -Compiling util_isnan.c... -Compiling util_blasthreads.F... -Compiling util_gpu_affinity.F... -Compiling util_scalapack.F... -Compiling util_norm2.F... -Compiling util_dpofa.F... -Compiling util_dgedi.F... -Compiling linux_cpu.c... -Compiling linux_shift.F... -Compiling linux_random.c... +Compiling util_align.F... util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) @@ -54571,72 +54591,19 @@ 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 erfc.c... -util_md.F:118:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 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) -util_eaf_test.F:371:30: - - 190 | $ DMAP(iter), - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling linux_printaff.c... -util_eaf_test.F:371:38: - - 191 | $ buf(1), buf_sz)) - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -util_eaf_test.F:387:29: - - 219 | $ DMAP(iter), - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:387:37: - - 220 | $ buf2(1), buf_sz)) - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -util_md.F:184:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 184 | 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) -util_md.F:257:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 257 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -util_md.F:323:37: +Compiling util_intrsc2008.F... +./util_scalapack_info.bash +Compiling util_fadvise.c... +Compiling ga_conjg.F... +Compiling nwmolden.F... +bgj.F:399:60: - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 + 69 | & 1, itype)) then + | 2 ...... - 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) + 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)). ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -54669,11 +54636,7 @@ 1301 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Making all in md5 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' -Compiling linux_setfpucw.c... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' -Compiling util_version.F... +Compiling ao_1prdm_read.F... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -54738,7 +54701,6 @@ 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_scalapack_info.F... ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then @@ -54749,6 +54711,67 @@ 602 | logical debug1 | ^ note: 'debug1' was declared here +util_eaf_test.F:371:30: + + 190 | $ DMAP(iter), + | 2 +...... + 371 | ierr = eaf_write(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_eaf_test.F:371:38: + + 191 | $ buf(1), buf_sz)) + | 2 +...... + 371 | ierr = eaf_write(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +util_eaf_test.F:387:29: + + 219 | $ DMAP(iter), + | 2 +...... + 387 | ierr = eaf_read(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_eaf_test.F:387:37: + + 220 | $ buf2(1), buf_sz)) + | 2 +...... + 387 | ierr = eaf_read(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ao_1prdm_write.F... +Compiling util_strips.F... +Compiling util_poltensor.F... +corr_mk_ref.F:384:14: + + 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 384 | $ NFrzVir) ) Then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling util_mygop.F... +Compiling util_isnan.c... +Compiling util_blasthreads.F... +Compiling util_gpu_affinity.F... +Compiling util_scalapack.F... +Compiling util_norm2.F... +Compiling util_dpofa.F... +Compiling util_dgedi.F... +Compiling linux_cpu.c... +Compiling linux_shift.F... +Compiling linux_random.c... +Compiling erfc.c... +Compiling linux_printaff.c... +Compiling linux_setfpucw.c... +Making all in md5 +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' +Compiling util_version.F... ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -54829,6 +54852,7 @@ 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling util_scalapack_info.F... util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -54974,17 +54998,15 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -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... Compiling dabsmax.F... +Compiling dfill.F... Compiling ifill.f... Compiling mabyte_fill.F... Compiling zfill.f... Compiling ga_it_lsolve.F... -Compiling dfill.F... Compiling ga_it_orth.F... Compiling ga_orthog.F... Compiling idamin.f... @@ -54999,18 +55021,10 @@ Compiling util_mirror.F... Compiling ga_copy_dz.F... Compiling dgami.f... -util_pack.F:134:28: - - 77 | call ifill(ndo, 0, unpacked(i1-base), 1) - | 2 -...... - 134 | call ifill(ndo, 0, unpacked(i2-base), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... -Compiling util_sillysort.F... Compiling util_talker.c... +Compiling util_sillysort.F... Compiling icopy.f... Compiling dsum.f... Compiling dgefa.f... @@ -55019,16 +55033,14 @@ util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] 23 | int sock = 0, valread; | ^~~~~~~ -ga_it_lsolve.F:235:72: - - 235 | convg_ratio = rnorm/rnorm_prev - | ^ -Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] -ga_it_lsolve.F:77:40: +util_pack.F:134:28: - 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio - | ^ -note: 'rnorm_prev' was declared here + 77 | call ifill(ndo, 0, unpacked(i1-base), 1) + | 2 +...... + 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)). dgami.f:351:72: 351 | DCSEVL = 0.5D0*(B0-B2) @@ -55039,6 +55051,18 @@ 327 | DOUBLE PRECISION B0, B1, B2, CS(*), ONEPL, TWOX, X, D1MACH | ^ note: 'b2' was declared here +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 +nxtask.F:125:72: + + 125 | end + | ^ +Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] +nxtask.F:36:30: + + 36 | integer function nxtask0(nproc, ichunk, skipfirst) + | ^ +note: '__result_nxtask0' was declared here dgami.f:937:10: 937 | 20 IF (I .EQ. NOS) CALL XERMSG ('SLATEC', 'INITDS', @@ -55049,17 +55073,17 @@ 932 | I = NOS + 1 - II | ^ note: 'i' was declared here -nxtask.F:125:72: +nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] +ga_it_lsolve.F:235:72: - 125 | end + 235 | convg_ratio = rnorm/rnorm_prev | ^ -Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -nxtask.F:36:30: +Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] +ga_it_lsolve.F:77:40: - 36 | integer function nxtask0(nproc, ichunk, skipfirst) - | ^ -note: '__result_nxtask0' was declared here -nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] + 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio + | ^ +note: 'rnorm_prev' was declared here util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -55068,10 +55092,6 @@ 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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 -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' util_rsg.f:139:72: 139 | h = g * p / r @@ -55092,6 +55112,10 @@ 42 | double precision b,c,f,g,h,p,r,s,t,util_epslon,util_pythag | ^ note: 'c' was declared here +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 +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' util_rsg.f:325:72: 325 | 60 b(j,i) = x / y @@ -55117,11 +55141,11 @@ (cd ./src/c; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/src/c' Compiling clustrfix.c... -Compiling mgscs.c... Compiling pscale.c... +Compiling clustrxx5.c... +Compiling mgscs.c... Compiling clustrxx4.c... Compiling pstein4.c... -Compiling clustrxx5.c... Compiling pstein5.c... Compiling peigs_dlasq1.c... Compiling b_ortho.c... @@ -55131,16 +55155,16 @@ Compiling conjug22.c... Compiling de_sym.c... Compiling exit.c... -Compiling forLL.c... Compiling exit2.c... +Compiling forLL.c... Compiling forLU.c... Compiling gmax.c... Compiling inverse.c... Compiling lu_mxm2.c... Compiling mapdif.c... Compiling mapdif1.c... -Compiling matmax.c... Compiling mdif2b.c... +Compiling matmax.c... Compiling mdiff1.c... Compiling mdiff2.c... Compiling memreq.c... @@ -55155,6 +55179,66 @@ Compiling pdspev_c.c... Compiling pdspevx.c... Compiling pdspgv_c.c... +Compiling pdspgvx.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]); + | ~^ ~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:42: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 139 | DoublePrecision eps, xj1, xj2; + | ^~~ +clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 134 | Integer me; + | ^~ +clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] + 128 | Integer j, num_cls, num_all_cls; + | ^~~~~~~~~~~ +clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] + 127 | Integer jblk, nblk; + | ^~~~ +clustrfix.c: At top level: +clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] + 62 | static Integer clustr_check(c1, cn, imin, imax) + | ^~~~~~~~~~~~ +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 pdsptri.c... 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); @@ -55175,17 +55259,12 @@ | | | | int Integer {aka long int} | %ld -de_sym.c: In function 'un_load': -de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] - 250 | Integer indx, jndx, j, k, icount; - | ^~~~~~ ci_entry.c:254:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 254 | printf( "PeIGS: ci_entry_ :node %d : i < j \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -Compiling pdspgvx.c... ci_entry.c: In function 'ci_size_': ci_entry.c:321:20: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); @@ -55193,16 +55272,12 @@ | | | | int Integer {aka long int} | %ld -chol_bcst.c: In function 'chol_pipe_bcast': ci_entry.c:321:56: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 97 | Integer *junk, k, isize; - | ^~~~~ 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_()); | ~^ ~~~~~~~~~ @@ -55215,6 +55290,10 @@ | | | | int Integer {aka long int} | %ld +mapdif1.c: In function 'mapdif1_': +mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 79 | Integer me; + | ^~ 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_()); @@ -55228,14 +55307,50 @@ | | | | int Integer {aka long int} | %ld -Compiling pdsptri.c... -Compiling peigs_cmod.f... +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; + | ^~~~ ci_entry.c:402:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 402 | printf(" Peigs: fil_mapvec_ node %d : first argument %d out of bounds \n", mxmynd_(), *me); | ~^ ~~~~~~~~~ | | | | int Integer {aka long int} | %ld +choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~~~ +b_ortho.c: In function 'b_ortho': +b_ortho.c:190:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +b_ortho.c:190:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +b_ortho.c:190:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} ci_entry.c:402:60: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 402 | printf(" Peigs: fil_mapvec_ node %d : first argument %d out of bounds \n", mxmynd_(), *me); | ~^ ~~~ @@ -55278,28 +55393,78 @@ | | | | int Integer {aka long int} | %ld -mapdif.c: In function 'mapdif_': +exit.c: In function 'g_exit2_': +exit.c:78:35: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 78 | fprintf(stderr, "G_EXIT2: Node %d Error. A routine called g_exit2_, \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit.c:79:65: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 79 | fprintf(stderr, "Message from calling routine: %s node id = %d \n", array, me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld ci_entry.c:420:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 420 | printf("fil_mapvec_ %d \n", i); | ~^ ~ | | | | int Integer {aka long int} | %ld -mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 77 | Integer me; - | ^~ +exit.c: In function 'g_exit_': +exit.c:151:36: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 151 | fprintf(stderr, "G_EXIT: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c: In function 'peigs_dlasq1': ci_entry.c:427:42: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 427 | printf(" Peigs: fil_mapvec_ node %d : 3rd argument error. \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld +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 +exit.c:164:41: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +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 +exit.c:164:51: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld ci_entry.c:428:28: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 428 | printf("fil_mapvec_ %d \n", i); | ~^ ~ | | | | int Integer {aka long int} | %ld +peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 12 | Integer i, j, iii, me, nproc; + | ^~~~~ ci_entry.c:432:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 432 | printf(" Peigs: fil_mapvec_ node %d : Mapping problem\n", *me); | ~^ ~~~ @@ -55318,6 +55483,12 @@ | | | | 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:444:23: warning: the comparison will always evaluate as 'false' for the pointer operand in 'mapvec + (sizetype)((long unsigned int)k * 8)' must not be NULL [-Waddress] 444 | if ( mapvec + k == NULL ) { | ^~ @@ -55328,12 +55499,6 @@ | int Integer {aka long int} | %ld pstein5.c: In function 'pstein5': -ci_entry.c:447:30: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 447 | printf("fil_mapvec_ %d \n", i); - | ~^ ~ - | | | - | int Integer {aka long int} - | %ld 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", | ~^ @@ -55344,6 +55509,12 @@ | ~~ | | | Integer {aka long int} +ci_entry.c:447:30: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 447 | printf("fil_mapvec_ %d \n", i); + | ~^ ~ + | | | + | int Integer {aka long int} + | %ld pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -55354,10 +55525,6 @@ | ~~~~~~ | | | Integer {aka long int} -mapdif1.c: In function 'mapdif1_': -mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 79 | Integer me; - | ^~ 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", | ~^ @@ -55378,19 +55545,6 @@ | ~~~~~~ | | | Integer {aka long int} -pscale.c: In function 'pscale_': -pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~~~ -pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~ -pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~ -pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~~~~ pstein5.c: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", | ~^ @@ -55421,97 +55575,26 @@ | ~~~~~~~ | | | Integer {aka long int} -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; - | ^~~~ -peigs_dlasq1.c: In function 'peigs_dlasq1': -choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~~~ -peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 33 | printf(" error in ylasq1 info = %d \n", *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -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; - | ^~~~~ -mgscs.c: In function 'mgscs': memreq.c: In function 'memreq_': -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 memreq.c:181:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 181 | fprintf(stderr, " me = %d error in mapB in memreq.c \n",me); | ~^ ~~ | | | | int Integer {aka long int} | %ld +conjug22.c: In function 'lsl_conjugation2': +conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] + 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; + | ^~~~ +conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] + 94 | Integer i, me, nvecsA, nvecsB, linfo, id; + | ^~~~~ memreq.c:197:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 197 | fprintf(stderr, " me = %d error in mapZ in memreq.c \n",me); | ~^ ~~ | | | | int Integer {aka long int} | %ld -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); - | ^~~~~~~~~~~~ -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 -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 -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; - | ^~~~~~ 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; | ^~~~~~ @@ -55542,10 +55625,126 @@ 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, | ^~~~~~~~~ +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 +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; + | ^~~~~ +mapdif.c: In function 'mapdif_': +mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 77 | Integer me; + | ^~ +inverse.c: In function 'pipe_bcst_prev_col': +inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 91 | Integer *junk, *ptr, k, isize; + | ^~~~~ +Compiling peigs_cmod.f... +inverse.c: In function 'inverseL': +Compiling pipe_fut.c... +inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 225 | Integer length; + | ^~~~~~ +Compiling pmmLSL.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 +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 pmmLUL.c... clustrxx5.c: In function 'clustrinv5_': clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; | ^~~~ +pdsptri.c: In function 'pdsptri': +pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 351 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdsptri.c:350:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 351 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdsptri.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 414 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdsptri.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 414 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdsptri.c:534:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdsptri.c:534:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld 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", @@ -55567,6 +55766,12 @@ | ~~ | | | Integer {aka long int} +pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld ortho.c:162:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", | ~^ @@ -55577,118 +55782,16 @@ | ~~ | | | Integer {aka long int} -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; - | ^~~~~ -b_ortho.c: In function 'b_ortho': -b_ortho.c:190:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -b_ortho.c:190:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -b_ortho.c:190:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -inverse.c: In function 'inverseL': -inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 225 | Integer length; - | ^~~~~~ -clustrfix.c: In function 'clustrfix_': -clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -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; - | ^~~~ -exit.c: In function 'g_exit2_': -exit.c:78:35: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 78 | fprintf(stderr, "G_EXIT2: Node %d Error. A routine called g_exit2_, \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit.c:79:65: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 79 | fprintf(stderr, "Message from calling routine: %s node id = %d \n", array, me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit.c: In function 'g_exit_': -exit.c:151:36: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 151 | fprintf(stderr, "G_EXIT: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -clustrfix.c: At top level: -clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] - 62 | static Integer clustr_check(c1, cn, imin, imax) - | ^~~~~~~~~~~~ -exit.c:164:41: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit.c:164:51: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +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; + | ^~~~~~ 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 ); @@ -55742,7 +55845,6 @@ | ~~~~~~ | | | Integer {aka long int} -pdspevx.c: In function 'pdspevx': pdspev_c.c:357:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 357 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); | ~^ ~~ @@ -55755,22 +55857,129 @@ | | | | int Integer {aka long int} | %ld +pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, + | ^~~~~ +pdspgvx.c: In function 'pdspgvx': +pdspgvx.c:422:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 423 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspgvx.c:422:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 423 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgvx.c:466:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 467 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgvx.c:466:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 467 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgvx.c:512:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 513 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgvx.c:512:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 513 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgvx.c:532:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 532 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +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; + | ^~~~~ +pdspgvx.c:557:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 557 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx.c:710:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx.c:710:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx.c:740:38: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c: In function 'pdspevx': +pdspgvx.c:740:66: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld pdspevx.c:353:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 353 | sprintf( filename, "pdspevx.%d", me); | ~^ ~~ | | | | int Integer {aka long int} | %ld -conjug22.c: In function 'lsl_conjugation2': -conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] - 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; - | ^~~~ -conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] - 94 | Integer i, me, nvecsA, nvecsB, linfo, id; - | ^~~~~ -pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, - | ^~~~~ +pdspgvx.c:828:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx.c:828:61: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld pdspevx.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -55843,30 +56052,6 @@ | | | | int Integer {aka long int} | %ld -pdspevx.c:937:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:937:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:1068:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:1068:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld 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", @@ -55888,24 +56073,6 @@ | ~~~~~~ | | | Integer {aka long int} -pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] - 289 | Integer iscale; - | ^~~~~~ -pdspevx.c:288:54: warning: variable 'anrm' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:48: warning: variable 'rmax' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:42: warning: variable 'rmin' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:37: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~ -pdspevx.c:278:21: warning: variable 'fnormA' set but not used [-Wunused-but-set-variable] - 278 | DoublePrecision fnormA; - | ^~~~~~ pdspgv_c.c:352:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -55916,18 +56083,6 @@ | ~~ | | | Integer {aka long int} -pdspevx.c:268:39: warning: variable 'nvecsZ2' set but not used [-Wunused-but-set-variable] - 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, - | ^~~~~~~ -pdspevx.c:268:7: warning: variable 'mapZ_0' set but not used [-Wunused-but-set-variable] - 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, - | ^~~~~~ -pdspevx.c:267:14: warning: variable 'nZ2' set but not used [-Wunused-but-set-variable] - 267 | isize, nZ2, - | ^~~ -pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 266 | nproc, itmp, - | ^~~~~ pdspgv_c.c:352:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -55970,186 +56125,67 @@ | | | | int Integer {aka long int} | %ld +pdspevx.c:937:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld 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; | ^~~~~ -pdsptri.c: In function 'pdsptri': -pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 351 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdsptri.c:350:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 351 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdsptri.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdsptri.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdsptri.c:534:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:534:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); +pdspevx.c:937:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld -pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); +pdspevx.c:1068:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); +pdspevx.c:1068:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld -pdspgvx.c: In function 'pdspgvx': -pdspgvx.c:422:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 423 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspgvx.c:422:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 423 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgvx.c:466:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 467 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgvx.c:466:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 467 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgvx.c:512:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 513 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgvx.c:512:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 513 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgvx.c:532:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 532 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:557:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 557 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:710:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:710:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:740:38: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:740:66: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:828:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:828:61: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -Compiling pipe_fut.c... -Compiling pmmLSL.c... -Compiling pmmLUL.c... +pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] + 289 | Integer iscale; + | ^~~~~~ +pdspevx.c:288:54: warning: variable 'anrm' set but not used [-Wunused-but-set-variable] + 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; + | ^~~~ +pdspevx.c:288:48: warning: variable 'rmax' set but not used [-Wunused-but-set-variable] + 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; + | ^~~~ +pdspevx.c:288:42: warning: variable 'rmin' set but not used [-Wunused-but-set-variable] + 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; + | ^~~~ +pdspevx.c:288:37: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; + | ^~~ +pdspevx.c:278:21: warning: variable 'fnormA' set but not used [-Wunused-but-set-variable] + 278 | DoublePrecision fnormA; + | ^~~~~~ +pdspevx.c:268:39: warning: variable 'nvecsZ2' set but not used [-Wunused-but-set-variable] + 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, + | ^~~~~~~ +pdspevx.c:268:7: warning: variable 'mapZ_0' set but not used [-Wunused-but-set-variable] + 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, + | ^~~~~~ +pdspevx.c:267:14: warning: variable 'nZ2' set but not used [-Wunused-but-set-variable] + 267 | isize, nZ2, + | ^~~ +pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 266 | nproc, itmp, + | ^~~~~ +pmmLUL.c: In function 'pmmLUL': +pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; + | ^~~~~~ Compiling pmmlsl2.c... Compiling pxerbla.c... Compiling qsort.c... @@ -56160,70 +56196,26 @@ Compiling soluf.c... Compiling sonenorm.c... Compiling soort.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; - | ^~~~~ -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; - | ^~~~~~ -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 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 sorteig.c... Compiling tred22.c... Compiling treesort3.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; - | ^ -pxerbla.c: In function 'pxerbla2_': -pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld Compiling tresid.c... Compiling util.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, - | ^~~~~~ -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; - | ^~~~ -tred22.c: In function 'tred2': -tred22.c:328:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 328 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -tred22.c:354:43: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 354 | sprintf(msg, "TRED22:Error in argument %d \n", linfo); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld Compiling xerbla.c... Compiling mapchk.c... Compiling pdiff.c... +Compiling pgexit.c... +Compiling reducemap.c... +Compiling pstebz10.c... +Compiling pstebz11.c... +Compiling inv_it4.c... +Compiling inv_it5.c... +Compiling inv_it3.c... +Compiling clustrf5.c... +Compiling peigs_tldlfact.c... +Compiling r_ritz.c... +Compiling gdot.F... 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++ ) @@ -56231,13 +56223,25 @@ mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' 64 | iptr++; | ^~~~ -tresid.c: In function 'tresid': -tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] - 118 | DoublePrecision t, derror, normA, ulp, dumb; - | ^~~~ -Compiling pgexit.c... -Compiling reducemap.c... -Compiling pstebz10.c... +sort.c: In function 'G_count': +pmmlsl2.c: In function 'pmmlsl2': +sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] + 43 | Integer i, j, *k; + | ^ +sorteig.c: In function 'sorteig': +pmmlsl2.c:91:28: warning: variable 'scratch' set but not used [-Wunused-but-set-variable] + 91 | DoublePrecision *d_ptr, *scratch, *buff, **b_ptr, **matrix2; + | ^~~~~~~ +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, + | ^~~~~~ +pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 90 | Integer me, isize, indx, nvecsA, nvecsB; + | ^~~~~~ +soluf.c: In function 'upperUF_': +soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] + 91 | DoublePrecision safeulp; + | ^~~~~~~ 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_()); @@ -56255,17 +56259,79 @@ | ~~~~~ | | | Integer {aka long int} -Compiling pstebz11.c... -Compiling inv_it4.c... -Compiling inv_it5.c... -Compiling inv_it3.c... +treesort3.c: In function 'reduce_list3': +treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] + 109 | Integer *junk, k, num_indx; + | ^~~~ +pxerbla.c: In function 'pxerbla2_': +pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +tresid.c: In function 'tresid': +tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] + 118 | DoublePrecision t, derror, normA, ulp, dumb; + | ^~~~ +tred22.c: In function 'tred2': +tred22.c:328:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 328 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +tred22.c:354:43: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 354 | sprintf(msg, "TRED22:Error in argument %d \n", linfo); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +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_it5.c: In function 'inv_it5': +inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 72 | DoublePrecision xj, sep; + | ^~~ +r_ritz.c: In function 'r_ritz_': +r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] + 32 | DoublePrecision *dptr, *dscrat; + | ^~~~~~ +r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] + 32 | DoublePrecision *dptr, *dscrat; + | ^~~~ pdiff.c: In function 'pdiff': +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; + | ^~~ 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 ); | ~^ ~~ | | | | int Integer {aka long int} | %ld +inv_it4.c: In function 'inv_it4': +pstebz10.c:226:11: warning: variable 'j' set but not used [-Wunused-but-set-variable] + 226 | Integer j, i, i1split, jsplit, blksz; + | ^ +inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 78 | DoublePrecision xj, sep; + | ^~~ +inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] + 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; + | ^~~~~~ +pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 225 | nproc, msize, maxinfo, *i_work, *proclist; + | ^~~~~ pdiff.c:131:58: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 131 | fprintf( stderr, " %s %s is different on processors %d and %d \n", | ~^ @@ -56286,10 +56352,6 @@ | ~~~~~~~~~ | | | Integer {aka long int} -Compiling peigs_tldlfact.c... -Compiling clustrf5.c... -Compiling r_ritz.c... -Compiling gdot.F... pgexit.c: In function 'pgexit': pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); @@ -56297,44 +56359,6 @@ | | | | int Integer {aka long int} | %ld -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: 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; - | ^~~~~ -clustrf5.c: In function 'clustrf5_': -clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] - 188 | DoublePrecision ortol, xj, sepfine; - | ^~~~~ pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -56363,18 +56387,6 @@ 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; - | ~~~~~~^~~~~~ -pstebz10.c:223:5: note: 'nhigh' was declared here - 223 | nhigh, numeig, isize, linfo, - | ^~~~~ -pstebz10.c:512:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] - 512 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz10.c:224:13: note: 'nlow' was declared here - 224 | iii, m, nlow, me, nn_procs, - | ^~~~ pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -56387,6 +56399,18 @@ pstebz11.c:227:14: note: 'nlow' was declared here 227 | iii, m, nlow, me, ncol, k, nn_procs, | ^~~~ +pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] + 512 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz10.c:223:5: note: 'nhigh' was declared here + 223 | nhigh, numeig, isize, linfo, + | ^~~~~ +pstebz10.c:512:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] + 512 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz10.c:224:13: note: 'nlow' was declared here + 224 | iii, m, nlow, me, nn_procs, + | ^~~~ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpeigs.a clustrfix.o mgscs.o pscale.o clustrxx5.o clustrxx4.o pstein4.o pstein5.o peigs_dlasq1.o b_ortho.o chol_bcst.o choleski9.o ci_entry.o conjug22.o de_sym.o exit.o exit2.o forLL.o forLU.o gmax.o inverse.o lu_mxm2.o mapdif.o mapdif1.o matmax.o mdif2b.o mdiff1.o mdiff2.o memreq.o memreq_f.o mgs5.o mxm25.o mxm5x.o mxm88.o mxm_ll1.o onenorm.o ortho.o pdspev_c.o pdspevx.o pdspgv_c.o pdspgvx.o pdsptri.o peigs_cmod.o pipe_fut.o pmmLSL.o pmmLUL.o pmmlsl2.o pxerbla.o qsort.o resid.o residual.o sfnorm.o shellsort.o soluf.o sonenorm.o soort.o sort.o sorteig.o tred22.o treesort3.o tresid.o util.o xerbla.o mapchk.o pdiff.o pgexit.o reducemap.o pstebz10.o pstebz11.o inv_it4.o inv_it5.o inv_it3.o peigs_tldlfact.o clustrf5.o r_ritz.o gdot.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpeigs.a make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/src/c' @@ -56545,37 +56569,6 @@ | ~~ | | | Integer {aka long int} -ortho_f.c: In function 'ortho_': -ortho_f.c:115:46: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 116 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -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", - | ~^ - | | - | int - | %ld - 116 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -ortho_f.c:115:66: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 116 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} pdspev_f.c: In function 'pdspev_': pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -56597,6 +56590,12 @@ | ~~~~~~ | | | 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", @@ -56618,12 +56617,6 @@ | ~~~~~~ | | | 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: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 ); | ~^ ~~ @@ -56657,6 +56650,37 @@ | | | | int Integer {aka long int} | %ld +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", + | ~^ + | | + | int + | %ld + 116 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +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", + | ~^ + | | + | int + | %ld + 116 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +ortho_f.c:115:66: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 116 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} 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", @@ -56841,8 +56865,6 @@ Compiling int_l1e3ov.F... Compiling int_l1eall.F... Compiling int_l1eh1.F... -Compiling int_l1eke.F... -Compiling int_l1eov.F... cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -56850,7 +56872,8 @@ :11:0: note: this is the location of the previous definition -Compiling int_l1epe.F... +Compiling int_l1eke.F... +Compiling int_l1eov.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS @@ -56858,8 +56881,9 @@ :11:0: note: this is the location of the previous definition -Compiling int_l2e2c.F... +Compiling int_l1epe.F... Compiling int_l2e3c.F... +Compiling int_l2e2c.F... Compiling int_lgen1e.F... Compiling int_mem.F... Compiling int_mpolel.F... @@ -56878,6 +56902,38 @@ 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) + | 1 +...... + 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_2e4c.F:286:21: + + 286 | call ycopy(3,0.0d00,0,roff,1) + | 1 +...... + 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_2e4c.F:307:31: + + 307 | call ycopy(nintzero, 0.0d0, 0, eri, 1) + | 1 +...... + 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) +int_init.F:82:47: + + 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then + | 1 +...... + 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling intbd_2e4c.F... Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... @@ -56898,17 +56954,24 @@ Compiling intp_2e3ct.F... Compiling intp_mpolel.F... Compiling intp_txyz.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 intpd_1e1cpe.F... -Compiling intpd_1eke.F... -int_init.F:82:47: +exact_mem.F:71:54: - 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then - | 1 + 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) + | 2 ...... - 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 intpd_1eov.F... + 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 intpd_1eke.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -56925,38 +56988,23 @@ 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) -intd_2e4c.F:258:33: - - 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) - | 1 -...... - 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_2e4c.F:286:21: - - 286 | call ycopy(3,0.0d00,0,roff,1) - | 1 -...... - 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_2e4c.F:307:31: +intbdd_2e4c.F:236:25: - 307 | call ycopy(nintzero, 0.0d0, 0, eri, 1) - | 1 + 236 | call ycopy (numint,eri,1,scr,1) + | 1 ...... - 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: + 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) +intdd_init.F:228:51: - 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) - | 2 + 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) + | 2 ...... - 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then - | 1 + 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling intpd_1eov.F... Compiling intpd_1epe.F... Compiling intpd_2e2c.F... Compiling intpd_2e3c.F... @@ -56965,27 +57013,11 @@ Compiling intso_1e.F... Compiling intd_1eso.F... Compiling int_1epvpe.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 int_1epxvpe.F... Compiling int_vstat1e.F... +Compiling intdd_1eecp1.F... Compiling int_1eelec.F... Compiling int_giaoh01.F... -Compiling intdd_1eecp1.F... -intdd_init.F:228:51: - - 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) - | 2 -...... - 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling int_giaoh11.F... Compiling int_giaol10.F... Compiling int_giaos10.F... @@ -56993,8 +57025,8 @@ Compiling int_giaobq10.F... Compiling int_giao_2e.F... Compiling int_pso.F... -Compiling int_ops.F... Compiling int_dso.F... +Compiling int_ops.F... Compiling intd_1epot.F... Compiling intd_1epot_cosmo.F... Compiling int_veloc.F... @@ -57002,14 +57034,6 @@ Compiling int_giaos100.F... Compiling cosmo_screen.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/api' -exact_mem.F:71:54: - - 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) - | 2 -...... - 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling int_hf1sp.F... Compiling int_l2e4c.F... Compiling intb_init4c.F... @@ -57329,6 +57353,26 @@ :11:0: note: this is the location of the previous definition +uniq_pairs.F:73:72: + + 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) + | 1 +Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:74:72: + + 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) + | 1 +Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:40:72: + + 40 | * bl(ij_uniqe) , nij_uniqe ) + | 1 +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:42:72: + + 42 | * bl(kl_uniqe) , nkl_uniqe ) + | 1 +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) @@ -57429,26 +57473,6 @@ 269 | * bl(ibut2 ),lsss,lsss,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:73:72: - - 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) - | 1 -Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:74:72: - - 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) - | 1 -Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:40:72: - - 40 | * bl(ij_uniqe) , nij_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:42:72: - - 42 | * bl(kl_uniqe) , nkl_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) gencon.f:352:72: 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) @@ -57464,16 +57488,6 @@ 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) -big_service.F:805:72: - - 805 | s=zero - | ^ -Warning: 'zero' is used uninitialized [-Wuninitialized] -big_service.F:805:12: - - 805 | s=zero - | ^ -note: 'zero' was declared here texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) @@ -57559,6 +57573,11 @@ 485 | * bl(iqorder),ngcont) | 1 Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:102:72: + + 102 | call doblock2(ibl,bl(ijblock),idoit) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:493:72: 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) @@ -57569,11 +57588,21 @@ 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:106:72: + + 106 | call doblock2(kbl,bl(klblock),jdoit) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'maxsize' 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) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) @@ -57584,6 +57613,11 @@ 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +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) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) @@ -57594,6 +57628,11 @@ 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: + + 114 | * isbdo,bl(isbl_split) ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) @@ -57604,6 +57643,11 @@ 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: + + 114 | * isbdo,bl(isbl_split) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) @@ -57614,6 +57658,11 @@ 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: + + 114 | * isbdo,bl(isbl_split) ) + | 1 +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) @@ -57624,6 +57673,11 @@ 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F: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) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) @@ -57649,6 +57703,11 @@ 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:134:72: + + 134 | * bl(isbl_copy) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) @@ -57664,21 +57723,46 @@ 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'isbl_split' 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) texas_hf.F:521:72: 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) | 1 Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +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) texas_hf.F:521:72: 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F: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) texas_hf.F:936:72: 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: + + 158 | * bl(ijpres2),bl(klpres2) ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:936:72: 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) @@ -57689,6 +57773,11 @@ 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +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) texas_hf.F:937:72: 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) @@ -57709,6 +57798,11 @@ 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:939:72: 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) @@ -57724,86 +57818,6 @@ 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -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 ) @@ -58074,141 +58088,16 @@ 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -amshift.F:82:72: - - 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:141:72: - - 141 | * bl(indxx),lni*lnj,lnk*lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:168:72: - - 168 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:180:72: - - 180 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:195:72: - - 195 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:219:72: - - 219 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:251:72: - - 251 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:299:72: - - 299 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:341:72: - - 341 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:84:72: - - 84 | * bl(nblock1),nbl1,nbl2,nbl4) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: +big_service.F:805:72: - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: + 805 | s=zero + | ^ +Warning: 'zero' is used uninitialized [-Wuninitialized] +big_service.F:805:12: - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) + 805 | s=zero + | ^ +note: 'zero' was declared here trobsa.F:292:72: 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) @@ -58624,6 +58513,141 @@ 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +amshift.F:82:72: + + 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:141:72: + + 141 | * bl(indxx),lni*lnj,lnk*lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:168:72: + + 168 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:180:72: + + 180 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:195:72: + + 195 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:219:72: + + 219 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:251:72: + + 251 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:299:72: + + 299 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:341:72: + + 341 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:84:72: + + 84 | * bl(nblock1),nbl1,nbl2,nbl4) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: + + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: + + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: + + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: + + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -58742,6 +58766,31 @@ 259 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here +precalc2.F:488:24: + + 488 | est_ip=1.d0 + | ^ +Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:579:72: + + 579 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:517:24: + + 517 | est_jp=1.d0 + | ^ +note: 'est_jp' was declared here +precalc2.F:584:72: + + 584 | factab=factab*contrij + | ^ +Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:562:25: + + 562 | factab=abs( est_is*est_js ) + | ^ +note: 'factab' was declared here spec_destiny.F:1115:72: 1115 | icfx(integ_n0)=iix(1) @@ -58782,31 +58831,6 @@ 1023 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here -precalc2.F:488:24: - - 488 | est_ip=1.d0 - | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:579:72: - - 579 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:517:24: - - 517 | est_jp=1.d0 - | ^ -note: 'est_jp' was declared here -precalc2.F:584:72: - - 584 | factab=factab*contrij - | ^ -Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:562:25: - - 562 | factab=abs( est_is*est_js ) - | ^ -note: 'factab' was declared here trobsa.F:348:72: 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) @@ -59042,32 +59066,6 @@ Compiling hnd_giagnm.F... Compiling hnd_giaspd.F... Compiling hnd_jkbcdf.F... -hnd_sxyz.F:18:52: - - 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz - | ^ -Warning: 'bx' may be used uninitialized [-Wmaybe-uninitialized] -hnd_sxyz.F:18:56: - - 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz - | ^ -Warning: 'by' may be used uninitialized [-Wmaybe-uninitialized] -hnd_sxyz.F:18:60: - - 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz - | ^ -Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hnd_oechrg.F... -Compiling hnd_xyzgia.F... -Compiling hnd_giahnd.F... -Compiling hnd_giaxyz.F... -Compiling hnd_jkwrys.F... -Compiling hnd_spdgia.F... -Compiling hnd_pso.F... -Compiling hnd_ops.F... -Compiling hnd_dso.F... -Compiling hnd_wleg.F... -Compiling hnd_herxyz.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -59164,6 +59162,32 @@ 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) +hnd_sxyz.F:18:52: + + 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz + | ^ +Warning: 'bx' may be used uninitialized [-Wmaybe-uninitialized] +hnd_sxyz.F:18:56: + + 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz + | ^ +Warning: 'by' may be used uninitialized [-Wmaybe-uninitialized] +hnd_sxyz.F:18:60: + + 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz + | ^ +Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hnd_oechrg.F... +Compiling hnd_xyzgia.F... +Compiling hnd_giahnd.F... +Compiling hnd_giaxyz.F... +Compiling hnd_jkwrys.F... +Compiling hnd_spdgia.F... +Compiling hnd_pso.F... +Compiling hnd_ops.F... +Compiling hnd_dso.F... +Compiling hnd_wleg.F... +Compiling hnd_herxyz.F... Compiling hnd_init_1eelec.F... Compiling hnd_init_dso.F... Compiling hnd_init_1emtpl.F... @@ -59207,6 +59231,14 @@ Compiling rel_2e4c_sf.F... Compiling rel_LLSS.F... Compiling rel_SSLL.F... +rel_onel.F:9:19: + + 9 | c:tex- \nonumber \\ +Warning: backslash and newline separated by space +rel_onel.F:14:19: + + 14 | c:tex- \nonumber \\ +Warning: backslash and newline separated by space Compiling rel_SSSS.F... Compiling rel_init_con.F... Compiling dmd_input.F... @@ -59215,17 +59247,9 @@ Compiling rel_oneld.F... Compiling rel_oneld_cosmo.F... Compiling rel_2e4cd_sf.F... -Compiling rel_LLSSd.F... Compiling rel_SSLLd.F... Compiling rel_SSSSd.F... -rel_oneld.F:9:19: - - 9 | c:tex- \nonumber \\ -Warning: backslash and newline separated by space -rel_oneld.F:14:19: - - 14 | c:tex- \nonumber \\ -Warning: backslash and newline separated by space +Compiling rel_LLSSd.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ @@ -59234,11 +59258,11 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -rel_onel.F:9:19: +rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -rel_onel.F:14:19: +rel_oneld.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space @@ -59390,14 +59414,12 @@ Compiling print_aoints.F... Compiling fock_2e_b.F... Compiling fock_upd_blk.F... -Compiling fock_get_blk.F... Compiling fock_2e_cdf.F... -Compiling rohf.F... +Compiling fock_get_blk.F... Compiling scf_vec_guess.F... +Compiling rohf.F... Compiling rohf_nr_sol.F... Compiling rohf_wrap.F... -Compiling rohf_k2cf.F... -Compiling rohf_canon.F... scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -59414,59 +59436,13 @@ 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -scf_lindep.F:69:51: - - 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 2 -...... - 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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 rohf_precon.F... -Compiling rohf_shift.F... -Compiling rohf_step.F... -vectors_inp.F:234:51: - - 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) - | 2 -...... - 234 | if (.not. rtdb_put(rtdb, test, mt_int, 1, nfrag)) call errquit - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors_inp.F:248:51: - - 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) - | 2 -...... - 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling rohf_rotate.F... -Compiling scf_get_info.F... -Compiling rohf_hscale.F... -movecs_proj.F:181:32: +movecs_lock.F:77:26: - 172 | call int_init(rtdb,2,basis_handles) - | 2 + 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) + | 2 ...... - 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG - | 1 + 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: @@ -59516,6 +59492,35 @@ 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) +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 rohf_canon.F... +Compiling rohf_k2cf.F... +vectors_inp.F:234:51: + + 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) + | 2 +...... + 234 | if (.not. rtdb_put(rtdb, test, mt_int, 1, nfrag)) call errquit + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors_inp.F:248:51: + + 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) + | 2 +...... + 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling rohf_precon.F... +Compiling rohf_step.F... +Compiling rohf_shift.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -59556,6 +59561,7 @@ 164 | $ odensityscreen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling rohf_rotate.F... scf_vec_guess.F:295:31: 144 | call ga_copy(g_tmp, g_movecs) @@ -59612,22 +59618,58 @@ 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) -movecs_lock.F:77:26: +scf.F:193:9: - 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) - | 2 + 191 | & cam_exch)) cam_exch=.false. + | 2 + 192 | if (.not.rtdb_get(rtdb, 'scf:cam_omega', mt_dbl, 1, + 193 | & cam_omega)) cam_omega=0.d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +scf.F:307:56: + + 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) + | 2 ...... - 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) - | 1 + 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 scf_get_info.F... +Compiling fock_2e_file.F... +Compiling rohf_hscale.F... +Compiling rohf_hxx.F... +movecs_proj.F:181:32: + + 172 | call int_init(rtdb,2,basis_handles) + | 2 +...... + 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_wrap.F:209:58: +Compiling rohf_fock2g.F... +Compiling rohf_fock.F... +Compiling scf_movecs.F... +Compiling rohf_h1e.F... +Compiling rohf_h2e.F... +Compiling rohf_hessv2.F... +Compiling rohf_dens.F... +Compiling riscf_fock.F... +Compiling movecs_phase.F... +Compiling riscf_init.F... +Compiling riscf_tidy.F... +rohf.F:135:14: - 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 + 135 | $ int_mb(k_irs), nmo) + | 1 ...... - 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)). + 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 riscf_list.F... +Compiling riscf_trans.F... +Compiling do_riscf.F... +Compiling riscf_dovecs.F... +Compiling rohf_scat.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -59676,19 +59718,6 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf.F:135:14: - - 135 | $ int_mb(k_irs), nmo) - | 1 -...... - 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling fock_2e_file.F... -Compiling rohf_hxx.F... -Compiling rohf_fock.F... -Compiling rohf_fock2g.F... -Compiling scf_movecs.F... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) @@ -59705,47 +59734,6 @@ 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling rohf_h1e.F... -Compiling rohf_h2e.F... -Compiling rohf_hessv2.F... -Compiling rohf_dens.F... -Compiling movecs_phase.F... -Compiling riscf_fock.F... -Compiling riscf_init.F... -Compiling riscf_list.F... -Compiling riscf_tidy.F... -Compiling riscf_trans.F... -Compiling do_riscf.F... -Compiling riscf_dovecs.F... -Compiling rohf_scat.F... -Compiling uhf.F... -Compiling uhf_hessv.F... -Compiling fock_2e_rep.F... -Compiling uhf_hessv2.F... -Compiling print_integ_list.F... -Compiling print_1eints.F... -Compiling riscf_square.F... -Compiling riscf_io.F... -Compiling movecs_pr_anal.F... -Compiling rohf_lagr.F... -Compiling rhf_fock.F... -Compiling multipole.F... -Compiling rohf_diis.F... -Compiling ga_mat_to_vec.F... -Compiling movecs_frag.F... -Compiling localize.F... -Compiling int_dip_ga.F... -Compiling fock_xc.F... -Compiling fock_j_fit.F... -Compiling rohf_jkfac.F... -riscf_trans.F:96:61: - - 64 | call ga_get (g_indx, i, i, j, j, indx, 1) - | 2 -...... - 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). scf_movecs.F:94:40: 16 | $ g_movecs)) @@ -59754,56 +59742,6 @@ 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) -riscf_square.F:75:57: - - 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) - | 2 -...... - 75 | call ga_get (g_three, first, last, in, in, three, nint) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -rohf_scat.F:124:35: - - 109 | if (.not.int_normalize(rtdb,basis)) - | 2 -...... - 124 | if (.not. int_normalize(rtdb,all_bas_han)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -rohf_scat.F:148:26: - - 119 | if (.not. bas_numbf(all_bas_han, nbf_all)) - | 2 -...... - 148 | if (.not. bas_numbf(basis, nbf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -rohf_scat.F:235:33: - - 232 | if (.not. bas_ce2bfr(basis, iat, ilo, ihi)) - | 2 -...... - 235 | if (.not. bas_ce2bfr(all_bas_han, iat, jlo, jhi)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -rohf_scat.F:264:25: - - 146 | call ga_orthog_mos(basis, g_vecs) - | 2 -...... - 264 | call ga_orthog_mos(all_bas_han, g_all) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -rohf_scat.F:279:40: - - 133 | g_vecs = ga_create_atom_blocked(geom,basis,'Molecular orbital') - | 2 -...... - 279 | & ga_create_atom_blocked(geom, all_bas_han, 'rohf: cdens') - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling rohf_hessv3.F... -Compiling uhf_jkfac.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -59836,40 +59774,33 @@ 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 fock_2e_cam.F... -Compiling ga_get2eri.F... -Compiling scf_frozemb.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 print_integrals.F... -Compiling rohf_hessv3_ext.F... -scf_get_info.F:363:58: +Compiling uhf_hessv.F... +rohf_wrap.F:209:58: - 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) - | 1 + 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) + | 2 ...... - 550 | $ MT_LOG, 1, okeep)) okeep = .false. - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling rohf_hessv2_ext.F... -Compiling uhf_hessv2_ext.F... -Compiling uhf_precond_ext.F... -Compiling scf_dump_evp_input.F... -Compiling cosmo_fock.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' -movecs_frag.F:84:63: + 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling fock_2e_rep.F... +Compiling uhf.F... +Compiling uhf_hessv2.F... +Compiling print_integ_list.F... +Compiling print_1eints.F... +Compiling riscf_square.F... +Compiling riscf_io.F... +Compiling movecs_pr_anal.F... +Compiling rohf_lagr.F... +Compiling rohf_diis.F... +riscf_trans.F:96:61: - 56 | $ call errquit('movecs_fragment: no fragment info?',0, - | 2 + 64 | call ga_get (g_indx, i, i, j, j, indx, 1) + | 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) -Making all in fast -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' + 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -59982,56 +59913,72 @@ 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) -fock_xc.F:117:54: +scf_get_info.F:363:58: - 103 | & calc_type)) then - | 2 + 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) + | 1 ...... - 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: + 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 rhf_fock.F... +riscf_square.F:75:57: - 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: + 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) + | 2 +...... + 75 | call ga_get (g_three, first, last, in, in, three, nint) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +rohf_scat.F:124:35: - 359 | call nga_copy_patch('N',g_xc,alo,ahi, - | 1 + 109 | if (.not.int_normalize(rtdb,basis)) + | 2 ...... - 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: + 124 | if (.not. int_normalize(rtdb,all_bas_han)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +rohf_scat.F:148:26: - 360 | & g_xc,blo,bhi) - | 1 + 119 | if (.not. bas_numbf(all_bas_han, nbf_all)) + | 2 ...... - 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: + 148 | if (.not. bas_numbf(basis, nbf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +rohf_scat.F:235:33: - 366 | call nga_copy_patch('N',g_xc,alo,ahi, + 232 | if (.not. bas_ce2bfr(basis, iat, ilo, ihi)) + | 2 +...... + 235 | if (.not. bas_ce2bfr(all_bas_han, iat, jlo, jhi)) | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +rohf_scat.F:264:25: + + 146 | call ga_orthog_mos(basis, g_vecs) + | 2 ...... - 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: + 264 | call ga_orthog_mos(all_bas_han, g_all) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +rohf_scat.F:279:40: - 367 | & g_xc,blo,bhi) - | 1 + 133 | g_vecs = ga_create_atom_blocked(geom,basis,'Molecular orbital') + | 2 ...... - 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) + 279 | & ga_create_atom_blocked(geom, all_bas_han, 'rohf: cdens') + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling multipole.F... +Compiling ga_mat_to_vec.F... +Compiling movecs_frag.F... +Compiling localize.F... +Compiling int_dip_ga.F... +Compiling fock_xc.F... +Compiling fock_j_fit.F... +Compiling rohf_jkfac.F... +Compiling uhf_jkfac.F... rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -60053,6 +60000,9 @@ 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, | 1 Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) +Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... +Compiling ga_get2eri.F... vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) @@ -60109,6 +60059,133 @@ 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)). +movecs_frag.F:84:63: + + 56 | $ call errquit('movecs_fragment: no fragment info?',0, + | 2 +...... + 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_j_fit.F:17:45: + + 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) + | 1 +Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) +fock_xc.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) +rohf_hessv3.F:862:54: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:863:54: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:882:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 882 | & g_tmp2,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:883:56: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:888:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 888 | & g_tmp3,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:890:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 890 | & g_dpv,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:69:17: + + 69 | $ pflg, g_movecs, oskel, noskew, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +Compiling scf_frozemb.F... +Compiling print_integrals.F... +Compiling rohf_hessv2_ext.F... +Compiling rohf_hessv3_ext.F... +Compiling uhf_hessv2_ext.F... +Compiling uhf_precond_ext.F... +Compiling scf_dump_evp_input.F... +Compiling cosmo_fock.F... +Making all in fast +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -60235,69 +60312,6 @@ 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) -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.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -60386,6 +60400,16 @@ 1591 | if (odebug) call ga_print(g_grad) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3_ext.F:88:11: + + 88 | & g_movecs, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +rohf_hessv3_ext.F:429:11: + + 429 | & g_movecs, ! in : MO coefficients + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) uhf_hessv2_ext.F:4115:72: 4115 | & GA_ERR) @@ -60396,7 +60420,6 @@ 2779 | & GA_ERR) | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' Compiling fock_2e_task.F... Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... @@ -60409,6 +60432,7 @@ Compiling schwarz_sh.F... Compiling int2e_file.F... Compiling ao_replicated.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' fock_2e_lab.F:1609:46: 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, @@ -60463,6 +60487,16 @@ Compiling newfmm.F... Compiling potential.F... Compiling sint.F... +sint.F:146:72: + + 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) +sint.F:25:72: + + 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) solver.F:1030:15: 1029 | do j = 0,lmax @@ -60503,32 +60537,6 @@ 999 | n4=n5 | ^ note: 'n5' was declared here -newfmm.F:1152:26: - - 999 | call ifill(ncells,.false.,log_mb(k_probe),1) - | 2 -...... - 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -newfmm.F:1152:30: - - 999 | call ifill(ncells,.false.,log_mb(k_probe),1) - | 2 -...... - 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -sint.F:146:72: - - 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) -sint.F:25:72: - - 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -60545,6 +60553,22 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +newfmm.F:1152:26: + + 999 | call ifill(ncells,.false.,log_mb(k_probe),1) + | 2 +...... + 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +newfmm.F:1152:30: + + 999 | call ifill(ncells,.false.,log_mb(k_probe),1) + | 2 +...... + 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). anlfit.F:615:72: 615 | D(1)=PTWO @@ -60565,7 +60589,6 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' fastj.F:1639:72: 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid @@ -60646,6 +60669,7 @@ 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, | ^ note: 'z' was declared here +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' newfmm.F:580:72: 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) @@ -60754,14 +60778,6 @@ Compiling sifs0.F... Compiling sifs1.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/moints' -mointdriver.F:96:28: - - 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) - | 2 -...... - 96 | $ 1, odisk)) odisk = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). moints_mp2.F:167:54: 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) @@ -60802,6 +60818,14 @@ 57 | call ga_dgop(msg_moints_stats_5,mi_mintask,1,'min') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +mointdriver.F:96:28: + + 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) + | 2 +...... + 96 | $ 1, odisk)) odisk = .false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). sifs1.F:1371:13: 911 | & fcore, ibitv, ierr ) @@ -61205,6 +61229,27 @@ Compiling dft_spinflip.F... Compiling dft_quickguess.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft' +dft_nwmolden.F:98:30: + + 57 | call ga_brdcst(2020, io_res, inntsize, 0) + | 2 +...... + 98 | call ga_brdcst(1984, eval, ispin, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_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)). dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -61253,19 +61298,19 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_fock_efield.F:95:72: +dft_scfutil.F:109:72: - 95 | $ call errquit (pname//"invalid negative exp_cutoff") + 109 | & 1, 1, nbf_ao, 1, 1) | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -dft_frac_mo.F:59:9: +Warning: More actual than formal arguments in procedure call at (1) +dft_scfutil.F:153:58: - 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)). + 151 | & frac_occ )) frac_occ=.false. + | 2 + 152 | c + 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) @@ -61282,27 +61327,6 @@ 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_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_nwmolden.F:98:30: - - 57 | call ga_brdcst(2020, io_res, inntsize, 0) - | 2 -...... - 98 | call ga_brdcst(1984, eval, ispin, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_canorg.F:221:53: 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. @@ -61417,8 +61441,8 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling dft_dencvg.F... Compiling dft_densm.F... -Compiling dft_invdiag.F... Compiling dft_mxovl.F... +Compiling dft_invdiag.F... Compiling dft_mxspin_ovlp.F... Compiling dft_s2_value.F... Compiling dft_scfcvg.F... @@ -61491,14 +61515,6 @@ 39 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_roks_energy.F:108:45: - - 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 -...... - 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then @@ -61587,6 +61603,14 @@ 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_roks_energy.F:108:45: + + 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) + | 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)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft_cg' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a dft_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o @@ -61694,14 +61718,6 @@ 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_frac_mo_so.F:59:9: - - 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) - | 2 -...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) @@ -61718,13 +61734,6 @@ 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) -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) movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -61749,6 +61758,21 @@ 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)). +sym_mo_adapt_so.F:436:30: + + 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') + | 2 + 436 | call ga_igop(msg_sym_2, irs, nvec, '+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_frac_mo_so.F:59:9: + + 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) + | 2 +...... + 59 | & dbl_mb(k_occ)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -61912,8 +61936,8 @@ Compiling a_dist.F... Compiling eumac.F... Compiling qdist.F... -Compiling scat_mat.F... Compiling setACmat.F... +Compiling scat_mat.F... Compiling xc_becke88.F... Compiling xc_dirac.F... Compiling xc_bnl.F... @@ -61941,19 +61965,21 @@ Compiling xc_xpbe96.F... Compiling xc_xpw91.F... Compiling xc_tarad.F... +Compiling xc_mitani.F... Compiling xc_murakn.F... Compiling xc_mitani_dmr.F... -Compiling xc_signf.F... Compiling xc_gill96.F... +Compiling xc_signf.F... Compiling xc_xmpw91.F... Compiling xc_xpkzb99.F... -Compiling xc_mitani.F... -Compiling xc_cpkzb99.F... -Compiling xc_cMpbe96.F... -Compiling xc_xtpss03.F... -Compiling xc_ctpss03.F... -Compiling xc_oep.F... -Compiling xc_sic_pert.F... +xc_eval_basis.F:2530:20: + + 1031 | call ycopy(nq, drad, 1, chi, 1) + | 2 +...... + 2530 | call ycopy(nq,0d0,0,crad,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, @@ -61964,21 +61990,59 @@ 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) +Compiling xc_cpkzb99.F... +Compiling xc_cMpbe96.F... +Compiling xc_xtpss03.F... +Compiling xc_ctpss03.F... +Compiling xc_oep.F... +Compiling xc_sic_pert.F... Compiling xc_sic.F... Compiling localize_sic.F... Compiling xc_optx.F... Compiling xc_optc.F... -xc_eval_basis.F:2530:20: +xc_pbe96.F:1424:72: - 1031 | call ycopy(nq, drad, 1, chi, 1) - | 2 -...... - 2530 | call ycopy(nq,0d0,0,crad,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) + 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac + | ^ +Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:30:26: + + 30 | double precision fac, facl + | ^ +note: 'fac' was declared here +xc_pbe96.F:934:13: + + 934 | if (id_cpbe.eq.3) then + | ^ +Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:24:31: + + 24 | integer ipol, nq, id_cpbe + | ^ +note: 'id_cpbe' was declared here +xc_pbe96.F:374:36: + + 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then + | ^ +Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:18: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'lfac' was declared here +xc_pbe96.F:1423:13: + + 1423 | if (nlfac) then + | ^ +Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:25: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'nlfac' was declared here Compiling xc_atomblock.F... -Compiling xc_ft97.F... Compiling xc_replicated.F... +Compiling xc_ft97.F... Compiling xc_lb94.F... Compiling xc_cs00.F... Compiling xc_op.F... @@ -61987,8 +62051,8 @@ Compiling xc_xm05.F... Compiling xc_cm05.F... Compiling xc_xpw6.F... -Compiling xc_cvs98.F... Compiling xc_xvs98.F... +Compiling xc_cvs98.F... Compiling xc_xm06.F... Compiling xc_cm06.F... Compiling xc_spbe96.F... @@ -62039,6 +62103,15 @@ Compiling xc_camb88.F... Compiling xc_att_xc.F... Compiling xc_camxpbe96.F... +Compiling xc_camxlsd.F... +Compiling xc_xwpbe.F... +Compiling xc_xsogga.F... +Compiling hse08fx.F... +Compiling xc_xmvs15.F... +Compiling xc_xm11.F... +Compiling xc_xmn12.F... +Compiling xc_xmn15.F... +Compiling xc_csogga.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -62149,8 +62222,7 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here -Compiling xc_camxlsd.F... -Compiling xc_xwpbe.F... +Compiling xc_cm11.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -62191,10 +62263,103 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss4' was declared here -Compiling hse08fx.F... -Compiling xc_xsogga.F... -Compiling xc_xmvs15.F... -Compiling xc_xm11.F... +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_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +Warning: 'cca[1]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:190:72: + + 190 | fa2 = CcA(2) *Ffrac**F2 + | ^ +Warning: 'cca[2]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[2]' was declared here +xc_csogga.F:191:72: + + 191 | fa3 = CcA(3) *Ffrac**F3 + | ^ +Warning: 'cca[3]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[3]' was declared here +xc_csogga.F:192:72: + + 192 | fa4 = CcA(4) *Ffrac**F4 + | ^ +Warning: 'cca[4]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[4]' was declared here +xc_csogga.F:193:72: + + 193 | fa5 = CcA(5) *Ffrac**F5 + | ^ +Warning: 'cca[5]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[5]' was declared here +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +Warning: 'ccb[1]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:196:72: + + 196 | fb2 = CcB(2) *Fexp**F2 + | ^ +Warning: 'ccb[2]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[2]' was declared here +xc_csogga.F:197:72: + + 197 | fb3 = CcB(3) *Fexp**F3 + | ^ +Warning: 'ccb[3]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[3]' was declared here +xc_csogga.F:198:72: + + 198 | fb4 = CcB(4) *Fexp**F4 + | ^ +Warning: 'ccb[4]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[4]' was declared here +xc_csogga.F:199:72: + + 199 | fb5 = CcB(5) *Fexp**F5 + | ^ +Warning: 'ccb[5]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[5]' was declared here xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -62235,52 +62400,6 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp4' was declared here -Compiling xc_xmn12.F... -Compiling xc_csogga.F... -Compiling xc_xmn15.F... -Compiling xc_cm11.F... -Compiling steric_energy.F... -Compiling xc_3rd_deriv.F... -xc_pbe96.F:1424:72: - - 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac - | ^ -Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:30:26: - - 30 | double precision fac, facl - | ^ -note: 'fac' was declared here -xc_pbe96.F:934:13: - - 934 | if (id_cpbe.eq.3) then - | ^ -Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:24:31: - - 24 | integer ipol, nq, id_cpbe - | ^ -note: 'id_cpbe' was declared here -xc_pbe96.F:374:36: - - 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then - | ^ -Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:18: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'lfac' was declared here -xc_pbe96.F:1423:13: - - 1423 | if (nlfac) then - | ^ -Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:25: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'nlfac' was declared here xc_xsogga.F:278:72: 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 @@ -62391,103 +62510,106 @@ 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^ note: 'cxb5' was declared here -Compiling xc_xpw86.F... -Compiling xc_xb86b.F... -Compiling xc_xdm.F... -Compiling ts_eval_fnl.F... -Compiling ts_vw.F... -Compiling ts_tf.F... -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -Warning: 'cca[1]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:190:72: +xc_pbe96.F:1420:72: - 190 | fa2 = CcA(2) *Ffrac**F2 + 1420 | Ec = Ec+nepsc*qwght(n)*fac | ^ -Warning: 'cca[2]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: +Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:30:26: - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[2]' was declared here -xc_csogga.F:191:72: + 30 | double precision fac, facl + | ^ +note: 'fac' was declared here +xc_pbe96.F:934:13: - 191 | fa3 = CcA(3) *Ffrac**F3 - | ^ -Warning: 'cca[3]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: + 934 | if (id_cpbe.eq.3) then + | ^ +Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:24:31: - 65 | double precision CcA(0:5),CcB(0:5) + 24 | integer ipol, nq, id_cpbe | ^ -note: 'cca[3]' was declared here -xc_csogga.F:192:72: +note: 'id_cpbe' was declared here +xc_pbe96.F:374:36: - 192 | fa4 = CcA(4) *Ffrac**F4 - | ^ -Warning: 'cca[4]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: + 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then + | ^ +Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:18: - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[4]' was declared here -xc_csogga.F:193:72: + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'lfac' was declared here +xc_pbe96.F:1423:13: - 193 | fa5 = CcA(5) *Ffrac**F5 - | ^ -Warning: 'cca[5]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: + 1423 | if (nlfac) then + | ^ +Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:25: - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[5]' was declared here -xc_csogga.F:65:40: + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'nlfac' was declared here +xc_pbe96.F:1169:72: - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -Warning: 'ccb[1]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:196:72: + 1169 | D + d3fAtnumdt2dA/fAtden + | ^ +Warning: 'dfatnumda' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:107:51: - 196 | fb2 = CcB(2) *Fexp**F2 + 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA + | ^ +note: 'dfatnumda' was declared here +xc_pbe96.F:1169:72: + + 1169 | D + d3fAtnumdt2dA/fAtden | ^ -Warning: 'ccb[2]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: +Warning: 'dfatnumdt' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:107:40: - 65 | double precision CcA(0:5),CcB(0:5) + 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA | ^ -note: 'ccb[2]' was declared here -xc_csogga.F:197:72: +note: 'dfatnumdt' was declared here +xc_pbe96.F:1085:72: - 197 | fb3 = CcB(3) *Fexp**F3 + 1085 | fAtden3 = fAtden2*fAtden | ^ -Warning: 'ccb[3]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: +Warning: 'fatden2' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:124:30: - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[3]' was declared here -xc_csogga.F:198:72: + 124 | double precision fAtden2 + | ^ +note: 'fatden2' was declared here +xc_pbe96.F:1169:72: - 198 | fb4 = CcB(4) *Fexp**F4 + 1169 | D + d3fAtnumdt2dA/fAtden | ^ -Warning: 'ccb[4]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: +Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:137:34: - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[4]' was declared here -xc_csogga.F:199:72: + 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 + | ^ +note: 'd2fatnumdt2' was declared here +xc_pbe96.F:1181:72: - 199 | fb5 = CcB(5) *Fexp**F5 + 1181 | B (fAtden4) | ^ -Warning: 'ccb[5]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: +Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:137:48: - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[5]' was declared here + 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 + | ^ +note: 'd2fatnumdtda' was declared here +Compiling ts_vw.F... Compiling xc_xn12.F... +xc_xdm.F:29:56: + + 25 | & lxdm)) lxdm = 0 + | 2 +...... + 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling xc_xscan.F... Compiling xc_cscan.F... Compiling xc_xscanl.F... @@ -62497,6 +62619,11 @@ Compiling xc_xr2scan.F... Compiling xc_xr2scanl.F... Compiling xc_cr2scan.F... +Compiling xc_cr2scanl.F... +Compiling xc_hcth_extra.F... +Compiling xc_rhogen_adft.F... +Compiling xc_tabcd_adft.F... +Compiling xc_vdw_main.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -62657,20 +62784,67 @@ 211 | CC33 = -2.41834D+00 | ^ note: 'cc33' was declared here -Compiling xc_cr2scanl.F... -Compiling xc_hcth_extra.F... -Compiling xc_rhogen_adft.F... -Compiling xc_tabcd_adft.F... -Compiling xc_vdw_main.F... Compiling xc_vdw_util.F... -xc_xdm.F:29:56: +xc_cscan.F:341:72: - 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)). + 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) + | ^ +Warning: 'fca' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:115:26: + + 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn + | ^ +note: 'fca' was declared here +xc_cscan.F:346:72: + + 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) + | ^ +Warning: 'dfcada' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:115:33: + + 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn + | ^ +note: 'dfcada' was declared here +xc_cscan.F:323:72: + + 323 | dalphadn = 5d0/3d0*(p/ds-alpha)*tueg/((tueg+1d-4*ds)*ntot) + | ^ +Warning: 'alpha' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:113:28: + + 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt + | ^ +note: 'alpha' was declared here +xc_cscan.F:338:72: + + 338 | dfcadg = dfcada*dalphadg + | ^ +Warning: 'dalphadg' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:113:58: + + 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt + | ^ +note: 'dalphadg' was declared here +xc_cscan.F:330:72: + + 330 | dfcadn = dfcada*dalphadn + | ^ +Warning: 'dalphadn' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:113:49: + + 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt + | ^ +note: 'dalphadn' was declared here +xc_cscan.F:346:72: + + 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) + | ^ +Warning: 'dalphadt' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:113:67: + + 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt + | ^ +note: 'dalphadt' was declared here xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -62831,66 +63005,6 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here -xc_cscan.F:341:72: - - 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) - | ^ -Warning: 'fca' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:115:26: - - 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn - | ^ -note: 'fca' was declared here -xc_cscan.F:346:72: - - 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) - | ^ -Warning: 'dfcada' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:115:33: - - 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn - | ^ -note: 'dfcada' was declared here -xc_cscan.F:323:72: - - 323 | dalphadn = 5d0/3d0*(p/ds-alpha)*tueg/((tueg+1d-4*ds)*ntot) - | ^ -Warning: 'alpha' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:28: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^ -note: 'alpha' was declared here -xc_cscan.F:338:72: - - 338 | dfcadg = dfcada*dalphadg - | ^ -Warning: 'dalphadg' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:58: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^ -note: 'dalphadg' was declared here -xc_cscan.F:330:72: - - 330 | dfcadn = dfcada*dalphadn - | ^ -Warning: 'dalphadn' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:49: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^ -note: 'dalphadn' was declared here -xc_cscan.F:346:72: - - 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) - | ^ -Warning: 'dalphadt' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:67: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^ -note: 'dalphadt' was declared here xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) @@ -62929,96 +63043,6 @@ 516 | if (.not.rtdb_get(rtdb,'dft:vdwalpha',MT_DBL,1,alpha)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -xc_pbe96.F:1420:72: - - 1420 | Ec = Ec+nepsc*qwght(n)*fac - | ^ -Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:30:26: - - 30 | double precision fac, facl - | ^ -note: 'fac' was declared here -xc_pbe96.F:934:13: - - 934 | if (id_cpbe.eq.3) then - | ^ -Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:24:31: - - 24 | integer ipol, nq, id_cpbe - | ^ -note: 'id_cpbe' was declared here -xc_pbe96.F:374:36: - - 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then - | ^ -Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:18: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'lfac' was declared here -xc_pbe96.F:1423:13: - - 1423 | if (nlfac) then - | ^ -Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:25: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'nlfac' was declared here -xc_pbe96.F:1169:72: - - 1169 | D + d3fAtnumdt2dA/fAtden - | ^ -Warning: 'dfatnumda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:107:51: - - 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA - | ^ -note: 'dfatnumda' was declared here -xc_pbe96.F:1169:72: - - 1169 | D + d3fAtnumdt2dA/fAtden - | ^ -Warning: 'dfatnumdt' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:107:40: - - 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA - | ^ -note: 'dfatnumdt' was declared here -xc_pbe96.F:1085:72: - - 1085 | fAtden3 = fAtden2*fAtden - | ^ -Warning: 'fatden2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:124:30: - - 124 | double precision fAtden2 - | ^ -note: 'fatden2' was declared here -xc_pbe96.F:1169:72: - - 1169 | D + d3fAtnumdt2dA/fAtden - | ^ -Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:34: - - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^ -note: 'd2fatnumdt2' was declared here -xc_pbe96.F:1181:72: - - 1181 | B (fAtden4) - | ^ -Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:48: - - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^ -note: 'd2fatnumdtda' was declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/xc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/xc' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock @@ -63278,35 +63302,6 @@ 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -grid_quadv0.F:463:72: - - 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -grid_quadv0.F:617:51: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_quadv0.F:779:60: - - 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_quadv0.F:911:47: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -63371,14 +63366,6 @@ 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_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 @@ -63389,6 +63376,43 @@ 36 | double precision ass,distnc,distnn,wsum | ^ note: 'ass' was declared here +grid_quadv0a.F:237:34: + + 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes + | 1 +...... + 274 | call ga_dgop(2015, q_becke , ncenters, '+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +grid_quadv0.F:463:72: + + 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +grid_quadv0.F:617:51: + + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_quadv0.F:779:60: + + 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) + | 2 +...... + 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_quadv0.F:911:47: + + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_quadv0a.F:243:9: 243 | if(oprint_qbecke) then @@ -63501,19 +63525,6 @@ Compiling dftg_gridv0b.F... Compiling dftg_griddo.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/dftgrad' -dftg_gridv0a.F:147:56: - - 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) - | 2 -...... - 147 | if (.not. rtdb_get(rtdb, 'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dftg_gridv0a.F:162:72: - - 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) dftg_gridv0b.F:332:22: 294 | & natoms, 1,1,1, @@ -63530,6 +63541,19 @@ 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) dftg_gridv0.F:195:9: 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) @@ -63601,16 +63625,6 @@ 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, @@ -63626,6 +63640,16 @@ 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 @@ -63664,10 +63688,6 @@ Compiling tddft_simpleso.F... Compiling tddft_lanczos.F... Compiling tddft_lanczos_tda.F... -Compiling tddft_dipole.F... -Compiling tddft_prod_v.F... -Compiling tddft_basis.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft' tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -63676,6 +63696,7 @@ 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_dipole.F... tddft_input.F:414:56: 170 | if (.not.rtdb_get(rtdb,'tddft:singlet',mt_log,1,singlet)) @@ -63684,14 +63705,9 @@ 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_basis.F:105:29: - - 61 | call int_init(rtdb, 1, cd_bas_han) - | 2 -...... - 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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_energy.F:163:54: 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -63708,22 +63724,6 @@ 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -tddft_restart.F:94:42: - - 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) - | 2 -...... - 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_prod_v.F:161:51: - - 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) - | 2 - 160 | & lecut = .false. - 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_iguess.F:172:64: 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) @@ -63732,78 +63732,6 @@ 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tddft_analysis.F:241:46: - - 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) - | 2 -...... - 241 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_analysis.F:1756:53: - - 1439 | + 1,osc_str)) then - | 2 -...... - 1756 | if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_analysis.F:1775:40: - - 1439 | + 1,osc_str)) then - | 2 -...... - 1775 | $ 'tddft:wgsrf_cosmo_vem',mt_dbl,1,wgsrf_cosmo_vem)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_analysis.F:1783:40: - - 1439 | + 1,osc_str)) then - | 2 -...... - 1783 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_davidson.F:262:51: - - 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) - | 2 -...... - 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tddft_lanczos_tda.F:144:10: - - 142 | 1 xc_active_save)) xc_active_save=.false. - | 2 - 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, - 144 | 1 calc_type_save)) calc_type_save=0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_lanczos_tda.F:148:60: - - 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) - | 2 -...... - 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_lanczos.F:144:10: - - 142 | 1 xc_active_save)) xc_active_save=.false. - | 2 - 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, - 144 | 1 calc_type_save)) calc_type_save=0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_lanczos.F:148:60: - - 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) - | 2 -...... - 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_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -63876,6 +63804,102 @@ 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_basis.F:105:29: + + 61 | call int_init(rtdb, 1, cd_bas_han) + | 2 +...... + 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +tddft_davidson.F:262:51: + + 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) + | 2 +...... + 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +tddft_restart.F:94:42: + + 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) + | 2 +...... + 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +tddft_prod_v.F:161:51: + + 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) + | 2 + 160 | & lecut = .false. + 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +tddft_lanczos_tda.F:144:10: + + 142 | 1 xc_active_save)) xc_active_save=.false. + | 2 + 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, + 144 | 1 calc_type_save)) calc_type_save=0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_lanczos_tda.F:148:60: + + 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) + | 2 +...... + 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_analysis.F:241:46: + + 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) + | 2 +...... + 241 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_analysis.F:1756:53: + + 1439 | + 1,osc_str)) then + | 2 +...... + 1756 | if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_analysis.F:1775:40: + + 1439 | + 1,osc_str)) then + | 2 +...... + 1775 | $ 'tddft:wgsrf_cosmo_vem',mt_dbl,1,wgsrf_cosmo_vem)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_analysis.F:1783:40: + + 1439 | + 1,osc_str)) then + | 2 +...... + 1783 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_lanczos.F:144:10: + + 142 | 1 xc_active_save)) xc_active_save=.false. + | 2 + 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, + 144 | 1 calc_type_save)) calc_type_save=0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_lanczos.F:148:60: + + 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) + | 2 +...... + 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_fock_fit.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft' @@ -63895,8 +63919,8 @@ Compiling tddft_grad_ints.F... Compiling tddft_grad_print_header.F... Compiling tddft_grad_e.F... -Compiling tddft_grad_mo.F... Compiling tddft_grad_root_e.F... +Compiling tddft_grad_mo.F... Compiling tddft_grad_xy.F... Compiling tddft_grad_load_mo.F... Compiling tddft_grad_load_xy.F... @@ -63922,6 +63946,19 @@ Compiling tddft_grad_make_2pdm.F... Compiling tddft_grad_print_result.F... Compiling tddft_grad_print_array.F... +Compiling tddft_grad_compute_energy.F... +Compiling tddft_grad_anti_symmetrize.F... +Compiling tddft_grad_gxc.F... +Compiling tddft_grad_irreg_acc.F... +Compiling tddft_grad_fxc_l.F... +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) tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -63930,31 +63967,18 @@ 45 | & 1,solve_thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tddft_grad_compute_energy.F... -tddft_gradient.F:154:55: - - 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 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_gradient.F:475:61: - - 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 2 -...... - 475 | 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)/INTEGER(8)). -tddft_gradient.F:486:49: +Compiling tddft_grad_fix_exc.F... +tddft_grad_compute_w.F:565:60: - 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 + 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) + | 2 ...... - 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) + 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_store_gradient.F... +Compiling tddft_grad_util_print.F... +Compiling tddft_grad_solve_load_x.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -63979,44 +64003,52 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_grad_solve_product.F:125:19: +Compiling tddft_grad_solve_save_x.F... +tddft_gradient.F:154:55: - 91 | call ga_zero(g_x_3d_ao) - | 2 + 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 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) -tddft_grad_compute_r.F:644:60: + 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_gradient.F:475:61: - 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) - | 2 + 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) + | 2 ...... - 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_grad_compute_w.F:565:60: + 475 | 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)/INTEGER(8)). +tddft_gradient.F:486:49: - 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) - | 2 + 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 2 ...... - 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_anti_symmetrize.F... -Compiling tddft_grad_gxc.F... -Compiling tddft_grad_irreg_acc.F... -Compiling tddft_grad_fxc_l.F... -Compiling tddft_grad_fix_exc.F... -Compiling tddft_grad_store_gradient.F... -Compiling tddft_grad_util_print.F... -Compiling tddft_grad_solve_load_x.F... -Compiling tddft_grad_solve_save_x.F... + 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_dxcdmat.F... Compiling tddft_grad_dfxc.F... Compiling tddft_grad_quadv0b.F... Compiling tddft_grad_dvxc.F... Compiling tddft_grad_mpole.F... +tddft_grad_solve_load_x.F:121:28: + + 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) + | 2 +...... + 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_grad_compute_r.F:644:60: + + 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) + | 2 +...... + 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -64041,14 +64073,6 @@ 932 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_grad_solve_load_x.F:121:28: - - 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) - | 2 -...... - 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft_grad' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a tddft_gradient.o tddft_grad_init.o tddft_grad_input.o tddft_grad_finalize.o tddft_grad_print_info.o tddft_grad_ints.o tddft_grad_print_header.o tddft_grad_e.o tddft_grad_root_e.o tddft_grad_mo.o tddft_grad_xy.o tddft_grad_load_mo.o tddft_grad_load_xy.o tddft_grad_tp.o tddft_grad_compute_t.o tddft_grad_r.o tddft_grad_compute_r.o tddft_grad_trans_mo2ao.o tddft_grad_trans_ao2mo.o tddft_grad_mat_to_vec.o tddft_grad_solve.o tddft_grad_epsilon.o tddft_grad_solve_product.o tddft_grad_solve_precond.o tddft_grad_compute_p.o tddft_grad_compute_w.o tddft_grad_g.o tddft_grad_compute_dao.o tddft_grad_get_dens.o tddft_grad_compute_g.o tddft_grad_grad_1e.o tddft_grad_grad_2e.o tddft_grad_make_2pdm.o tddft_grad_print_result.o tddft_grad_print_array.o tddft_grad_compute_energy.o tddft_grad_anti_symmetrize.o tddft_grad_gxc.o tddft_grad_irreg_acc.o tddft_grad_fxc_l.o tddft_grad_fix_exc.o tddft_grad_irreg_acc.o tddft_grad_store_gradient.o tddft_grad_util_print.o tddft_grad_solve_load_x.o tddft_grad_solve_save_x.o tddft_grad_dxcdmat.o tddft_grad_dfxc.o tddft_grad_quadv0b.o tddft_grad_dvxc.o tddft_grad_mpole.o @@ -64089,37 +64113,6 @@ Compiling calc_zora_facs.F... Compiling get_ints_zora.F... Compiling zora_recalc.F... -dft_zora_rhos_so.F:746:15: - - 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) - | 2 -...... - 746 | & dbl_mb(k_efcc))) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_zora_rhos_so.F:851:49: - - 849 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 850 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 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) -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_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)). zora_getv_so.F:282:72: 282 | g_dens(1)=g_dens0(1) @@ -64160,6 +64153,37 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here +dft_zora_rhos_so.F:746:15: + + 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) + | 2 +...... + 746 | & dbl_mb(k_efcc))) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_zora_rhos_so.F:851:49: + + 849 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) + | 2 + 850 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) + 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) +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_EPR.F:47:32: + + 47 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_zora_utils.F:281:32: 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis @@ -64184,6 +64208,32 @@ 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dft_zora_utils.F:213:72: + + 213 | scale_MO=scf_dbl + | ^ +Warning: 'scf_dbl' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_utils.F:44:50: + + 44 | double precision eval_scal,ener_scal,scf_dbl + | ^ +note: 'scf_dbl' was declared here +dft_zora_Hyperfine.F:1515:38: + + 1504 | $ 1,hfineatoms)) + | 2 +...... + 1515 | $ hfineatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_Hyperfine.F:48:32: + + 48 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 1504 | $ 1,hfineatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_zora_EPR.F:376:72: 376 | factor=(-0.25d0)*coeffpol*ppt @@ -64194,16 +64244,16 @@ 339 | double precision toac(2),coeffpol,toscale | ^ note: 'coeffpol' was declared here -dft_zora_utils.F:213:72: +dft_zora_Hyperfine.F:814:72: - 213 | scale_MO=scf_dbl + 814 | & nexc) | ^ -Warning: 'scf_dbl' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_utils.F:44:50: +Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_Hyperfine.F:782:33: - 44 | double precision eval_scal,ener_scal,scf_dbl - | ^ -note: 'scf_dbl' was declared here + 782 | integer l_zetanuc,k_zetanuc + | ^ +note: 'k_zetanuc' declared here dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -64260,48 +64310,6 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). -dft_zora_EPR-NMR_tools.F:1572:37: - - 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) - | 2 -...... - 1572 | call ga_get(g_z1,1,n1,m1,m1,dcpl_mb(k_z),n1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -dft_zora_EPR-NMR_tools.F:1777:48: - - 530 | call ga_put(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) - | 2 -...... - 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -dft_zora_Hyperfine.F:1515:38: - - 1504 | $ 1,hfineatoms)) - | 2 -...... - 1515 | $ hfineatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_Hyperfine.F:48:32: - - 48 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 1504 | $ 1,hfineatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_zora_Hyperfine.F:814:72: - - 814 | & nexc) - | ^ -Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_Hyperfine.F:782:33: - - 782 | integer l_zetanuc,k_zetanuc - | ^ -note: 'k_zetanuc' declared here dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) @@ -64322,6 +64330,22 @@ 458 | integer noc1 ! Total # of occupied MOs | ^ note: 'noc1' declared here +dft_zora_EPR-NMR_tools.F:1572:37: + + 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) + | 2 +...... + 1572 | call ga_get(g_z1,1,n1,m1,m1,dcpl_mb(k_z),n1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +dft_zora_EPR-NMR_tools.F:1777:48: + + 530 | call ga_put(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) + | 2 +...... + 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). 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 @@ -64395,20 +64419,20 @@ 47 | $ 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: @@ -64605,6 +64629,42 @@ 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_complex_evals.F:246:29: + + 242 | call ga_brdcst(100001, diff, msglen, 0) + | 2 +...... + 246 | call ga_brdcst(100002, imax, msglen, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +rt_tddft_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_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -64635,34 +64695,6 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_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_calc.F:363:31: 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) @@ -64701,14 +64733,6 @@ 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_complex_evals.F:246:29: - - 242 | call ga_brdcst(100001, diff, msglen, 0) - | 2 -...... - 246 | call ga_brdcst(100002, imax, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). rt_tddft_project.F:221:72: 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) @@ -64836,14 +64860,14 @@ Compiling rt_tddft_input_mocap.F... Compiling rt_tddft_input_spatialcap.F... Compiling rt_tddft_input.F... -rt_tddft_input_put_defaults.F:110:20: +rt_tddft_input_visualization.F:131:59: - 63 | $ mt_log,1,.true.)) - | 2 + 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) + | 2 ...... - 110 | $ mt_dbl,1,tol_zero)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). + 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)) @@ -64852,14 +64876,14 @@ 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -rt_tddft_input_visualization.F:131:59: +rt_tddft_input_put_defaults.F:110:20: - 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) - | 2 + 63 | $ mt_log,1,.true.)) + | 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)). + 110 | $ mt_dbl,1,tol_zero)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). rt_tddft_input_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -64958,6 +64982,11 @@ 79 | $ mt_log, 1, dft_converged)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +rt_tddft_init_check_params.F:41:72: + + 41 | call rt_tddft_init_check_fields (params) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_init_coulcdfit.F:217:72: 217 | params%iwhat_max = iwhat_max @@ -64988,11 +65017,6 @@ 44 | integer fd | ^ note: 'fd' was declared here -rt_tddft_init_check_params.F:41:72: - - 41 | call rt_tddft_init_check_fields (params) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/rt_tddft/init' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a rt_tddft_init_coulcdfit.o rt_tddft_init_zora.o rt_tddft_init_dip_quad_ints.o rt_tddft_init_fock2e.o rt_tddft_init_geoms.o rt_tddft_init_rtdb.o rt_tddft_init_check_params.o rt_tddft_init_overlap_canorg.o rt_tddft_init_common.o rt_tddft_clean.o task_rt_tddft.o @@ -65290,14 +65314,6 @@ 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)). -rimp2_v_e2.F:164:56: - - 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 2 -...... - 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). rimp2_e_mem.F:124:12: 59 | $ 'RIMP2_E_Mem: Unable to allocate minimal GA', 0, GA_ERR) @@ -65314,6 +65330,14 @@ 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)). +rimp2_v_e2.F:164:56: + + 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + | 2 +...... + 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling rimp2_denom.F... Compiling sum_pairs.F... Compiling xf3ci_s12a.F... @@ -65345,14 +65369,14 @@ 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... -Compiling stpr_pmat.f... Compiling stpr_prntpd.f... Compiling stpr_projec.f... +Compiling stpr_pmat.f... Compiling stpr_putbck.f... Compiling stpr_readsq.F... Compiling stpr_save.F... @@ -65364,14 +65388,13 @@ Compiling stpr_uprcase.f... Compiling stpr_wlkchk.F... Compiling stpr_wrtsq.F... -Compiling stpr_walk.F... Compiling stpr_datestp.f... +Compiling stpr_walk.F... Compiling distang.F... Compiling stpr_gh_at.F... Compiling stpr_gen_aux.F... Compiling stpr_filenames.F... Compiling stepper_inp.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/stepper' stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -65388,6 +65411,7 @@ 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)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/stepper' stpr_walk.F:176:14: 95 | if (.not. rtdb_get(rtdb, 'task:energy', MT_DBL, 1, energy)) @@ -65430,14 +65454,6 @@ Compiling lbfgs_utils.F... Compiling socket_driver.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/driver' -lbfgs_driver.F:86:57: - - 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) - | 2 -...... - 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). socket_driver.F:150:42: 121 | call util_talker_read(sock,msg,12) @@ -65454,6 +65470,14 @@ 190 | call util_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +lbfgs_driver.F:86:57: + + 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) + | 2 +...... + 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). lbfgs-b_driver.F:126:58: 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) @@ -65647,15 +65671,6 @@ Compiling mepgs_drv.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' Compiling mepgs_input.F... -mepgs_input.F:57:58: - - 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) - | 2 -...... - 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' mepgs_drv.F:2728:11: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) @@ -65703,6 +65718,15 @@ 3287 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +mepgs_input.F:57:58: + + 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) + | 2 +...... + 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/liboptim.a mepgs_drv.o mepgs_input.o @@ -65897,36 +65921,36 @@ 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_solve4.F:153:11: +cphf_solve2.F:166:11: - 151 | $ precond_tol)) precond_tol=1d-4 + 159 | $ lshift)) lshift=0.0 | 2 - 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, - 153 | $ max_precond_iter)) max_precond_iter = 100 +...... + 166 | $ maxiter)) maxiter = 50 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve4.F:206:61: +cphf_solve2.F:238:61: - 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_solve2.F:166:11: +cphf_solve4.F:153:11: - 159 | $ lshift)) lshift=0.0 + 151 | $ precond_tol)) precond_tol=1d-4 | 2 -...... - 166 | $ maxiter)) maxiter = 50 + 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, + 153 | $ max_precond_iter)) max_precond_iter = 100 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve2.F:238:61: +cphf_solve4.F:206:61: - 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve3.F:227:11: @@ -65974,10 +65998,10 @@ Compiling ccsd_pampt3.F... Compiling ccsd_idx1.F... Compiling ccsd_idx2.F... -Compiling ccsd_idx34.F... Compiling ccsd_tengy.F... -Compiling ccsd_trpdrv.F... +Compiling ccsd_idx34.F... Compiling ccsd_trpdrv_nb.F... +Compiling ccsd_trpdrv.F... Compiling ccsd_trpdrv_omp.F... Compiling ccsd_trpdrv_omp_mixprec.F... Compiling moints_trp.F... @@ -65996,8 +66020,6 @@ Compiling ccsd_input.F... Compiling ccsd_graddrv.F... Compiling ccsd_zvecs.F... -Compiling ccsd_pzamp.F... -Compiling ccsd_zsig1.F... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -66078,6 +66100,11 @@ 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_pzamp.F... +Compiling ccsd_zsig1.F... +Compiling ccsd_z2pm.F... +Compiling ccsd_zsig2.F... +Compiling ccsd_tzinta.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -66094,6 +66121,8 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_tzintb.F... +Compiling ccsd_mem.F... aoccsd2.F:319:11: 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -66102,14 +66131,49 @@ 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_zsig2.F... -Compiling ccsd_z2pm.F... -Compiling ccsd_tzinta.F... -Compiling ccsd_tzintb.F... -Compiling ccsd_mem.F... Compiling ccsd_pstat.F... -Compiling ccsd_aosig.F... +ccsd_iterdrv2.F:173:60: + + 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) + | 2 +...... + 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +ccsd_iterdrv2.F:243:60: + + 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) + | 2 +...... + 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling convert_single_double.F... +Compiling ccsd_aosig.F... +ccsd_t2pm.F:436:38: + + 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) + | 2 +...... + 436 | if (eaf_read(sxy_hl,faddr,ival,intsize).ne.0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +ccsd_t2pm.F:448:38: + + 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) + | 2 +...... + 448 | if (eaf_read(sxy_hl,faddr,eri1,blocksize).ne.0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ccsd_t2pm.F:596:48: + + 504 | if (eaf_write(sxy_hl,faddr,icount,intsize*2).ne.0) + | 2 +...... + 596 | if (eaf_write(sxy_hl,faddr,eri1,blocksize).ne.0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -66245,46 +66309,6 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -ccsd_iterdrv2.F:173:60: - - 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) - | 2 -...... - 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -ccsd_iterdrv2.F:243:60: - - 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 2 -...... - 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -ccsd_t2pm.F:436:38: - - 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) - | 2 -...... - 436 | if (eaf_read(sxy_hl,faddr,ival,intsize).ne.0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ccsd_t2pm.F:448:38: - - 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) - | 2 -...... - 448 | if (eaf_read(sxy_hl,faddr,eri1,blocksize).ne.0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ccsd_t2pm.F:596:48: - - 504 | if (eaf_write(sxy_hl,faddr,icount,intsize*2).ne.0) - | 2 -...... - 596 | if (eaf_write(sxy_hl,faddr,eri1,blocksize).ne.0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ccsd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ccsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libccsd.lock @@ -66315,8 +66339,8 @@ Compiling vib_rdinp.F... Compiling vib_setup.F... Compiling vib_tors.F... -Compiling vib_transp.F... Compiling vib_vib.F... +Compiling vib_transp.F... Compiling vib_wmatrix.F... Compiling vib_wrtfreq.F... Compiling vib_zmatin.F... @@ -66355,14 +66379,6 @@ 46 | double precision Temp | ^ note: 'temp' was declared here -vib_rdinp.F:95:44: - - 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then - | 2 -...... - 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). vib_zone_input.F:138:26: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -66379,6 +66395,14 @@ 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +vib_rdinp.F:95:44: + + 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then + | 2 +...... + 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). vib_istep.F:252:33: 248 | & mt_dbl,1,step_size)) then @@ -66429,8 +66453,8 @@ Compiling mcscf_fock.F... Compiling mcscf_hdiag.F... Compiling mcscf_ohv.F... -Compiling mcscf_ohv1e.F... Compiling mcscf_ohv2e.F... +Compiling mcscf_ohv1e.F... Compiling mcscf_ohvao.F... Compiling mcscf_ohvmo.F... Compiling mcscf_orb.F... @@ -66463,6 +66487,14 @@ 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +mcscf_ci.F:158:59: + + 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) + | 2 +...... + 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mcscf.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) @@ -66479,14 +66511,6 @@ 902 | if (.not.rtdb_put(rtdb,'scf:pstat',MT_LOG,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -mcscf_ci.F:158:59: - - 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) - | 2 -...... - 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mcscf_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then @@ -66503,6 +66527,9 @@ 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling detci_aux.F... +Compiling detci_intf.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/mcscf/detci' mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) @@ -66575,9 +66602,6 @@ 1477 | call ga_put(g_u,jj,jj,ii,ii,-xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling detci_aux.F... -Compiling detci_intf.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/mcscf/detci' detci_intf.F:919:22: 373 | call ga_dgop(msg_detci_maxsync, detci_absync_etime, @@ -66627,8 +66651,8 @@ Compiling pre_charge.F... Compiling pre_check.F... Compiling pre_collaps.F... -Compiling pre_crop.F... Compiling pre_dih.F... +Compiling pre_crop.F... Compiling pre_dihimp.F... Compiling pre_dihsel.F... Compiling pre_dimens.F... @@ -66649,16 +66673,6 @@ Compiling pre_links.F... Compiling pre_master.F... Compiling pre_merge.F... -Compiling pre_misfit.F... -Compiling pre_mkfrg.F... -pre_charge.F:190:51: - - 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) - | 2 -...... - 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). pre_links.F:251:9: 251 | if(pre_protein(cseq(1,i))) goto 14 @@ -66674,34 +66688,15 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here -Compiling pre_mklist.F... -Compiling pre_mknoe.F... -pre_merge.F:88:37: - - 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 - | ^ -Warning: 'altloc[1]{lb: 1 sz: 1}' may be used uninitialized [-Wmaybe-uninitialized] -pre_merge.F:14:24: - - 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: +Compiling pre_misfit.F... +pre_charge.F:190:51: - 14 | character*1 altloc,chain - | ^ -note: 'chain[1]{lb: 1 sz: 1}' was declared here -Compiling pre_mkrst.F... -Compiling pre_mkseq.F... -Compiling pre_mksgm.F... -Compiling pre_mktop.F... -Compiling pre_modify.F... -Compiling pre_multip.F... + 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) + | 2 +...... + 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -66712,7 +66707,6 @@ 1240 | if(.not.inp_i(jcolgrp)) call md_abort('pre_input collapse_group') | 1 Warning: Missing actual argument for argument '_formal_5' at (1) -Compiling pre_namiup.F... pre_input.F:1874:57: 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) @@ -66753,6 +66747,36 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +pre_merge.F: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... +Compiling pre_modify.F... +Compiling pre_multip.F... +Compiling pre_namiup.F... Compiling pre_natyps.F... Compiling pre_nonbon.F... Compiling pre_nucleic.F... @@ -66760,20 +66784,7 @@ Compiling pre_params.F... Compiling pre_parcnv.F... Compiling pre_paths.F... -Compiling pre_pdbseq.F... Compiling pre_paths2.F... -Compiling pre_pdbsiz.F... -Compiling pre_rdgeom.F... -Compiling pre_rdpdb.F... -Compiling pre_protein.F... -Compiling pre_rdrst.F... -Compiling pre_rstmod.F... -Compiling pre_rdseq.F... -Compiling pre_rdsgm.F... -Compiling pre_removw.F... -Compiling pre_rename.F... -Compiling pre_repeat.F... -Compiling pre_rot.F... pre_collaps.F:45:26: 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) @@ -66790,16 +66801,32 @@ 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) | ^ note: 'tran[2]' was declared here +Compiling pre_pdbseq.F... +Compiling pre_pdbsiz.F... +Compiling pre_protein.F... +Compiling pre_rdgeom.F... +Compiling pre_rstmod.F... +Compiling pre_rdpdb.F... +Compiling pre_rdrst.F... +Compiling pre_rdseq.F... +Compiling pre_rdsgm.F... +Compiling pre_removw.F... +Compiling pre_rename.F... +Compiling pre_repeat.F... +Compiling pre_rot.F... Compiling pre_rotate.F... Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... -Compiling pre_select.F... Compiling pre_rtdbsq.F... +Compiling pre_select.F... Compiling pre_seqsiz.F... Compiling pre_sgmfil.F... Compiling pre_sgmndx.F... -Compiling pre_sgmnum.F... -Compiling pre_sgmsiz.F... +pre_select.F:45:40: + + 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) + | 1 +Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -66840,26 +66867,13 @@ 108 | if(.not.rtdb_get(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling pre_sgmnum.F... Compiling pre_short.F... -Compiling pre_slvnum.F... Compiling pre_slvrd.F... -Compiling pre_slvsiz.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_task.F... +Compiling pre_sgmsiz.F... +Compiling pre_slvnum.F... Compiling pre_solvat.F... -Compiling pre_third.F... -Compiling pre_term.F... -Compiling pre_toprd.F... -Compiling pre_topsiz.F... -Compiling pre_torang.F... -Compiling pre_transl.F... -Compiling pre_wrtnam.F... -Compiling pre_wrtnoe.F... -Compiling pre_wrtpov.F... +Compiling pre_slvsiz.F... pre_ffield.F:264:9: 264 | if(icomb.ne.jcomb) then @@ -66870,8 +66884,18 @@ 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb | ^ note: 'jcomb' was declared here +Compiling pre_task.F... +Compiling pre_term.F... +Compiling pre_third.F... +Compiling pre_toprd.F... +Compiling pre_topsiz.F... +Compiling pre_torang.F... +Compiling pre_transl.F... +Compiling pre_wrtnam.F... +Compiling pre_wrtnoe.F... Compiling pre_wrtpdb.F... Compiling pre_wrtpmf.F... +Compiling pre_wrtpov.F... Compiling pre_wrtrst.F... Compiling pre_wrtseq.F... Compiling pre_wrtsgm.F... @@ -66911,30 +66935,6 @@ Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... Compiling esp_jacobi.F... -esp_input.F:441:53: - - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) - | 2 -...... - 441 | if(.not.rtdb_put(irtdb,'esp:radius',mt_dbl,107,radius)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -esp_input.F:444:51: - - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) - | 2 -...... - 444 | if(.not.rtdb_put(irtdb,'esp:nconst',mt_int,1,nconst)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -esp_input.F:451:54: - - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) - | 2 -...... - 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) esp_grid.F:70:31: 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -66967,6 +66967,30 @@ 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +esp_input.F:441:53: + + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + | 2 +...... + 441 | if(.not.rtdb_put(irtdb,'esp:radius',mt_dbl,107,radius)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +esp_input.F:444:51: + + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + | 2 +...... + 444 | if(.not.rtdb_put(irtdb,'esp:nconst',mt_int,1,nconst)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +esp_input.F:451:54: + + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + | 2 +...... + 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) 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 @@ -67009,9 +67033,7 @@ Making all in dft make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' -Compiling xc_d2expl.F... 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... @@ -67040,6 +67062,8 @@ Compiling print_dens_bit.F... Compiling shell_fock_build_ext.F... Compiling hess_utils.F... +Compiling xc_d2expl.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' hess_energyinit.F:63:60: 32 | $ call errquit('hess_energyinit: theory not specified',555, @@ -67080,6 +67104,14 @@ 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hess_tidy.F:77:59: + + 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) + | 2 +...... + 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -67096,14 +67128,6 @@ 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hess_tidy.F:77:59: - - 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) - | 2 -...... - 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -67143,8 +67167,8 @@ 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libhessian.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o @@ -67183,8 +67207,8 @@ Compiling rdconf.f... Compiling upkcon.F... Compiling prtcon.f... -Compiling iodiff.F... Compiling wrtcon.f... +Compiling iodiff.F... Compiling bserch.F... Compiling readh.F... Compiling selci_renorm.f... @@ -67193,10 +67217,10 @@ Compiling pkcon.F... Compiling wthcon.f... Compiling wtconf.f... -Compiling vadd.f... -Compiling idmin.f... Compiling isum.f... Compiling rd1.F... +Compiling idmin.f... +Compiling vadd.f... Compiling fcidim.F... Compiling axb.f... Compiling axbt.f... @@ -67206,8 +67230,12 @@ Compiling mxmb.f... Compiling selci_check.f... Compiling davids.F... -Compiling conf.F... Compiling sigma.F... +Compiling conf.F... +Compiling ci.F... +Compiling initci.F... +Compiling rdhead.F... +Compiling load.F... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -67266,31 +67294,16 @@ 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 initci.F... -Compiling ci.F... -Compiling rdhead.F... -Compiling load.F... Compiling loada.F... Compiling pconls.F... -Compiling makeh.F... -Compiling mkindb.f... Compiling mkinta.F... +Compiling makeh.F... Compiling eij.F... +Compiling mkindb.f... Compiling eijeji.F... Compiling makehd.F... Compiling makef.F... Compiling loadg.F... -Compiling getij.F... -Compiling eirerj.F... -Compiling makehs.F... -Compiling loadab.F... -Compiling couple.c... -Compiling gtijkl.F... -Compiling eijkj.F... -Compiling makhdb.F... -Compiling eijil.F... -Compiling mknsneed.F... -Compiling eijkl.F... tqlrat.f:145:72: 145 | h = g * p / r @@ -67311,15 +67324,41 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'c' was declared here -Compiling inicij.F... -Compiling putinb.F... -Compiling oeq.f... -Compiling ointer.F... +Compiling getij.F... +Compiling makehs.F... +Compiling eirerj.F... +Compiling loadab.F... +Compiling gtijkl.F... +Compiling eijkj.F... +Compiling couple.c... +Compiling makhdb.F... +Compiling eijil.F... +Compiling mknsneed.F... +Compiling eijkl.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)) | 1 Warning: Type mismatch in argument 'ioccrf' at (1); passed REAL(8) to INTEGER(8) +Compiling inicij.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -67358,31 +67397,16 @@ 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) +Compiling ointer.F... +Compiling putinb.F... Compiling selci_select.F... +Compiling oeq.f... Compiling selci.F... Compiling ptidy.F... Compiling anal.F... Compiling mkindx.F... -davids.F:185:26: - - 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) - | 2 -...... - 185 | call ga_brdcst(102, ndone, mitob(1), 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) -Compiling slect.F... Compiling tester.F... +Compiling slect.F... Compiling mkvc.F... Compiling mkdele.F... Compiling e0mp2.F... @@ -67420,25 +67444,9 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling stool.F... -Compiling restk.F... -selci_select.F:45:24: - - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 - 44 | call ga_brdcst(9,iwpt,mitob(1),0) - 45 | call ga_brdcst(10,repnuc,lencib,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -selci_select.F:122:25: - - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 -...... - 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling restin.F... Compiling orbanal.F... +Compiling restk.F... selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -67471,8 +67479,24 @@ 228 | $ mt_dbl, nroot, rootspt)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling mxma.f... Compiling selci_hpp.F... +Compiling mxma.f... +selci_select.F:45:24: + + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 + 44 | call ga_brdcst(9,iwpt,mitob(1),0) + 45 | call ga_brdcst(10,repnuc,lencib,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +selci_select.F:122:25: + + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 +...... + 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -67518,19 +67542,19 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/dplot' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/dplot' Compiling dplot.F... -Compiling get_grid.F... Compiling create_contour.F... +Compiling get_grid.F... 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... +Compiling dplot_defgrid.F... Compiling dplot_dos.F... +Compiling get_diffden.F... Compiling ao_rdm_read.F... Compiling get_transden.F... -Compiling get_diffden.F... dplot_input.F:299:58: 295 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) @@ -67700,14 +67724,6 @@ 126 | if (.not. rtdb_put(rtdb, 'mp2:scs', mt_log, 1, .true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -mp2_grad.F:44:54: - - 37 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 44 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_grad_doit.F:179:51: 143 | if(rtdb_get(rtdb,'mp2:scratchdisk',mt_dbl,1,avail_file)) then @@ -67716,6 +67732,14 @@ 179 | if(.not.rtdb_get(rtdb,'mp2:npasses',mt_int,1,npass_first)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +mp2_grad.F:44:54: + + 37 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 44 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_energy.F:153:11: 96 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -67887,8 +67911,6 @@ Compiling aoresponse_driver.F... Compiling aoresponse_driver_new.F... Compiling int_mpole_1ega.F... -Compiling aoresponse.F... -Compiling aoresponse_beta.F... prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -67897,22 +67919,6 @@ 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -prop_input.F:886:43: - - 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -...... - 886 | if(.not.rtdb_put(rtdb,tag,mt_dbl,1,f3)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -prop_input.F:419:26: - - 419 | if (inp_f(iso)) then - | 1 -...... - 876 | if(.not.inp_f(f3(i))) exit - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -67944,6 +67950,22 @@ 275 | call ecce_print1('EField',MT_DBL,elfld,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +prop_input.F:886:43: + + 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 +...... + 886 | if(.not.rtdb_put(rtdb,tag,mt_dbl,1,f3)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +prop_input.F:419:26: + + 419 | if (inp_f(iso)) then + | 1 +...... + 876 | if(.not.inp_f(f3(i))) exit + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hnd_spind.F:214:59: 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) @@ -67952,14 +67974,6 @@ 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)) - | 2 -...... - 147 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -67976,6 +67990,26 @@ 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 aoresponse_beta.F... +Compiling aor_write_roadata.F... +hnd_elpmap.F:147:35: + + 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) + | 2 +...... + 147 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling aoresponse_beta2.F... +Compiling aoresponse.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)). aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -68000,46 +68034,6 @@ 256 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(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)). -hnd_spinspin.F:318:54: - - 310 | call ecce_print1('index atom one',MT_INT,i,1) - | 2 -...... - 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_giaox.F:287:64: - - 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 287 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -hnd_giaox.F:832:60: - - 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) - | 2 - 831 | call ecce_print1('shielding anisotropy',MT_DBL,aniso,1) - 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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)). int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -68060,6 +68054,25 @@ 45 | integer nblocks | ^ note: 'nblocks' was declared here +hnd_giaox.F:287:64: + + 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 287 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +hnd_giaox.F:832:60: + + 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) + | 2 + 831 | call ecce_print1('shielding anisotropy',MT_DBL,aniso,1) + 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling fiao_f1_movecs.F... +Compiling aor_r1_tensor.F... +Compiling aor_r1_tensor_giao.F... hnd_mtpole.F:485:60: 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) @@ -68078,6 +68091,13 @@ 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here +Compiling aor_r1_beta.F... +Compiling aor_r1_beta_anl.F... +Compiling giao_b1_movecs.F... +Compiling fiao_b1_movecs.F... +Compiling get_vecB1.F... +Compiling get_vecF1.F... +Compiling aor_get_fiaoints.F... wgshiftfile.F:316:72: 316 | open (lfn, file=fname_gshift, status='unknown') @@ -68088,6 +68108,7 @@ 85 | integer lfn | ^ note: 'lfn' was declared here +Compiling aor_get_giaoints.F... whypfile.F:302:72: 302 | open (lfn, file=fname_hyp, status='unknown') @@ -68098,6 +68119,8 @@ 82 | integer lfn | ^ note: 'lfn' was declared here +Compiling aoresponse_giao_rhs.F... +Compiling get_alfaorbeta_reim.F... wshldfile.F:296:72: 296 | open (lfn, file=fname_shield, status='unknown') @@ -68108,16 +68131,6 @@ 73 | integer lfn | ^ note: 'lfn' was declared here -giaofock.F:930:72: - - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:31: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -68158,57 +68171,40 @@ 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_giaox_zora.F:352:60: - - 256 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 -...... - 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:681:32: +fiao_f1_movecs.F:333:56: - 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then - | 2 + 290 | & mt_int, 1,index4cphf)) call + | 2 ...... - 681 | & mt_log,1,skip_cphf_ev_shield)) - | 1 + 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:1072:61: - - 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) - | 2 - 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) - 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aor_write_roadata.F... -Compiling aoresponse_beta2.F... -Compiling fiao_f1_movecs.F... -Compiling aor_r1_tensor.F... -Compiling aor_r1_tensor_giao.F... -Compiling aor_r1_beta.F... -Compiling aor_r1_beta_anl.F... -Compiling giao_b1_movecs.F... -Compiling fiao_b1_movecs.F... -Compiling get_vecB1.F... -Compiling get_vecF1.F... -Compiling aor_get_fiaoints.F... -Compiling aor_get_giaoints.F... -Compiling aoresponse_giao_rhs.F... -Compiling get_alfaorbeta_reim.F... Compiling CalcPerturbedTDPmat1.F... -giaofock.F:930:72: +aoresponse_beta2.F:452:58: - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:31: + 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +aoresponse.F:636:58: - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here + 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 2 +...... + 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling CalcPerturbedTDPmat1_opt.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_b1_movecs.F:217:26: 159 | & mt_int, 1,ndata)) call @@ -68217,17 +68213,6 @@ 217 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling localization_driver.F... -aoresponse_giao_rhs.F:294:64: - - 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ibo_localization.F... -Compiling pm_localization.F... giao_b1_movecs.F:355:26: 217 | & mt_int, 1,ndata)) call @@ -68236,26 +68221,26 @@ 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 hnd_vec_write.F... -Compiling aor_r1_beta_anl_tools.F... -Compiling giao_b1_movecs_tools.F... -Compiling task_raman.F... -aoresponse_beta2.F:452:58: +giaofock.F:930:72: - 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)). -fiao_f1_movecs.F:333:56: + 930 | g_dens=g_dens0 + | ^ +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: - 290 | & mt_int, 1,index4cphf)) call - | 2 + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here +Compiling localization_driver.F... +Compiling ibo_localization.F... +aoresponse_giao_rhs.F:294:64: + + 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 ...... - 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)). + 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.)) @@ -68264,77 +68249,37 @@ 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)). -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 -giaofock.F:503:72: - - 503 | cam_beta1 =factor_cam*cam_beta - | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:388:44: - - 388 | & cam_alpha1,cam_beta1,factor_cam - | ^ -note: 'factor_cam' was declared here -giaofock.F:478:72: - - 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb - | ^ -Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:366:23: - - 366 | integer npol,ntot - | ^ -note: 'ntot' was declared here -hnd_hyperfine_zora.F:307:32: +Compiling pm_localization.F... +Compiling hnd_vec_write.F... +Compiling giao_b1_movecs_tools.F... +Compiling aor_r1_beta_anl_tools.F... +Compiling task_raman.F... +Compiling raman_input.F... +hnd_giaox_zora.F:352:60: - 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis - | 2 + 256 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 ...... - 307 | & mt_log,1,skip_cphf_ev_hyp)) - | 1 + 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_hyperfine_zora.F:324:55: +hnd_giaox_zora.F:681:32: - 230 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 + 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then + | 2 ...... - 324 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 1 + 681 | & mt_log,1,skip_cphf_ev_shield)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_hyperfine_zora.F:591:60: +hnd_giaox_zora.F:1072:61: - 589 | call ecce_print1('hyperfine isotropic',MT_DBL,isotr,1) - | 2 - 590 | call ecce_print1('hyperfine anisotropy',MT_DBL,aniso,1) - 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) - | 1 + 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) + | 2 + 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) + 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling raman_input.F... Compiling raman.F... -Compiling waimfile.F... -Compiling hnd_eldmap_grid.F... -Compiling prop_moldenfile.F... -Compiling prop_grid.F... -Compiling prop_polfromsos.F... aor_r1_tensor.F:391:72: 391 | & g_temp) ! in : scratch GA array @@ -68345,6 +68290,9 @@ 128 | double precision ga_trace_diag,coeffre,coeffim | ^ note: 'coeffim' was declared here +Compiling waimfile.F... +Compiling hnd_eldmap_grid.F... +Compiling prop_moldenfile.F... raman_input.F:93:58: 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) @@ -68353,6 +68301,8 @@ 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling prop_grid.F... +Compiling prop_polfromsos.F... localization_driver.F:496:53: 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) @@ -68369,6 +68319,16 @@ 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) +giaofock.F:930:72: + + 930 | g_dens=g_dens0 + | ^ +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: + + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here hnd_eldmap_grid.F:111:35: 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -68377,14 +68337,6 @@ 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)). get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 @@ -68405,6 +68357,34 @@ 367 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here +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)). +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 get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -68433,54 +68413,6 @@ 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -hnd_gshift_zora.F:2750:57: - - 2744 | & mt_log,1,skip_csAOev)) - | 2 -...... - 2750 | status=rtdb_get(rtdb,'prop:shldfile' ,mt_int,1,shldfile) ! for NLMO analysis - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -hnd_gshift_zora.F:4308:19: - - 3123 | & vectors, ! in: MOs - | 2 -...... - 4308 | & g_dens))! in: dummy not used here - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_gshift_zora.F:4337:18: - - 3157 | & vectors, ! in: MOs - | 2 -...... - 4337 | & g_sdens))! in: dummy not used here - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_gshift_zora.F:2151:24: - - 2151 | call ga_print(vectors) - | 1 -...... - 5992 | call ga_print(g_munuEPRdia) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_gshift_zora.F:353:60: - - 267 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 -...... - 353 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_gshift_zora.F:1141:59: - - 1139 | call ecce_print1('g-shifts isotropic',MT_DBL,isotr,1) - | 2 - 1140 | call ecce_print1('g-shifts anisotropy',MT_DBL,aniso,1) - 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) giao_b1_movecs_tools.F:78:60: 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) @@ -68489,22 +68421,6 @@ 758 | $ calc_type_save)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -task_raman.F:525:51: - - 487 | & rmmodes*4, rminfo(1,1))) - | 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)). ibo_localization.F:633:9: 633 | if(noff+n1 > nbf) call errquit (pname// @@ -68535,6 +68451,66 @@ 66 | integer n1, n2, nsing, noff | ^ note: 'n2' declared here +hnd_hyperfine_zora.F:307:32: + + 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis + | 2 +...... + 307 | & mt_log,1,skip_cphf_ev_hyp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_hyperfine_zora.F:324:55: + + 230 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 +...... + 324 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_hyperfine_zora.F:591:60: + + 589 | call ecce_print1('hyperfine isotropic',MT_DBL,isotr,1) + | 2 + 590 | call ecce_print1('hyperfine anisotropy',MT_DBL,aniso,1) + 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +giaofock.F:503:72: + + 503 | cam_beta1 =factor_cam*cam_beta + | ^ +Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:388:44: + + 388 | & cam_alpha1,cam_beta1,factor_cam + | ^ +note: 'factor_cam' was declared here +giaofock.F:478:72: + + 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + | ^ +Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:366:23: + + 366 | integer npol,ntot + | ^ +note: 'ntot' was declared here +task_raman.F:525:51: + + 487 | & rmmodes*4, rminfo(1,1))) + | 2 +...... + 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_raman.F:1268:14: + + 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 + | 2 +...... + 1268 | $ gamwidth_in)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -68551,6 +68527,54 @@ 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hnd_gshift_zora.F:2750:57: + + 2744 | & mt_log,1,skip_csAOev)) + | 2 +...... + 2750 | status=rtdb_get(rtdb,'prop:shldfile' ,mt_int,1,shldfile) ! for NLMO analysis + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +hnd_gshift_zora.F:4308:19: + + 3123 | & vectors, ! in: MOs + | 2 +...... + 4308 | & g_dens))! in: dummy not used here + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_gshift_zora.F:4337:18: + + 3157 | & vectors, ! in: MOs + | 2 +...... + 4337 | & g_sdens))! in: dummy not used here + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_gshift_zora.F:2151:24: + + 2151 | call ga_print(vectors) + | 1 +...... + 5992 | call ga_print(g_munuEPRdia) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hnd_gshift_zora.F:353:60: + + 267 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 +...... + 353 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_gshift_zora.F:1141:59: + + 1139 | call ecce_print1('g-shifts isotropic',MT_DBL,isotr,1) + | 2 + 1140 | call ecce_print1('g-shifts anisotropy',MT_DBL,aniso,1) + 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then @@ -68914,6 +68938,22 @@ 165 | > btdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +nwpw_vectors_input.F:243:51: + + 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) + | 2 +...... + 243 | 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) +nwpw_vectors_input.F:262:51: + + 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) + | 2 +...... + 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_input.F:436:53: 349 | 1510 if (.not.rtdb_put(rtdb,'pspw_qmmm_auxon',mt_log,1,.true.)) @@ -68954,22 +68994,6 @@ 1784 | if (.not.rtdb_get(rtdb,'nwpw:nuterms',mt_int,1,nuterms)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_vectors_input.F:243:51: - - 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) - | 2 -...... - 243 | 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) -nwpw_vectors_input.F:262:51: - - 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) - | 2 -...... - 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)). Making all in Parallel make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/Parallel' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/Parallel' @@ -69806,70 +69830,6 @@ 2508 | call dcfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dBs-mpi.F:663:24: - - 90 | > tmp1(int_mb(i1_start(1,nb)+1-1)), - | 2 -...... - 663 | > tmp1(int_mb(h_i1_start(1,op,nb))), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-mpi.F:664:24: - - 91 | > tmp2(int_mb(i2_start(1,nb)+1-1))) - | 2 -...... - 664 | > tmp2(int_mb(h_i2_start(1,op,nb)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-mpi.F:686:27: - - 114 | call MPI_IRECV(tmp2(int_mb(i2_start(1,nb)+it+1-1)), - | 2 -...... - 686 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-mpi.F:718:26: - - 146 | call MPI_SEND(tmp1(int_mb(i1_start(1,nb)+it+1-1)), - | 2 -...... - 718 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-mpi.F:3286:26: - - 115 | > stupid_msglen,stupid_scomplex, - | 2 -...... - 3286 | > 2*stupid_msglen,stupid_integer, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). -D3dBs-mpi.F:3339:27: - - 1338 | call MPI_ISEND(A(indx), - | 2 -...... - 3339 | call MPI_ISEND(int_mb(c_iq_to_i2+int_mb(i1_start+it+1-1)-1), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/COMPLEX(4)). -D3dBs-mpi.F:3340:27: - - 1339 | > stupid_msglen,stupid_scomplex, - | 2 -...... - 3340 | > 2*stupid_msglen,stupid_integer, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). -D3dBs-mpi.F:5218:25: - - 5120 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, - | 2 -...... - 5218 | call MPI_Allreduce(sum,real_mb(sumall(1)), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D3dB_pfft.F:4018:35: 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) @@ -69942,6 +69902,70 @@ 3828 | call drfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dBs-mpi.F:663:24: + + 90 | > tmp1(int_mb(i1_start(1,nb)+1-1)), + | 2 +...... + 663 | > tmp1(int_mb(h_i1_start(1,op,nb))), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-mpi.F:664:24: + + 91 | > tmp2(int_mb(i2_start(1,nb)+1-1))) + | 2 +...... + 664 | > tmp2(int_mb(h_i2_start(1,op,nb)))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-mpi.F:686:27: + + 114 | call MPI_IRECV(tmp2(int_mb(i2_start(1,nb)+it+1-1)), + | 2 +...... + 686 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-mpi.F:718:26: + + 146 | call MPI_SEND(tmp1(int_mb(i1_start(1,nb)+it+1-1)), + | 2 +...... + 718 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-mpi.F:3286:26: + + 115 | > stupid_msglen,stupid_scomplex, + | 2 +...... + 3286 | > 2*stupid_msglen,stupid_integer, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). +D3dBs-mpi.F:3339:27: + + 1338 | call MPI_ISEND(A(indx), + | 2 +...... + 3339 | call MPI_ISEND(int_mb(c_iq_to_i2+int_mb(i1_start+it+1-1)-1), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/COMPLEX(4)). +D3dBs-mpi.F:3340:27: + + 1339 | > stupid_msglen,stupid_scomplex, + | 2 +...... + 3340 | > 2*stupid_msglen,stupid_integer, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). +D3dBs-mpi.F:5218:25: + + 5120 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, + | 2 +...... + 5218 | call MPI_Allreduce(sum,real_mb(sumall(1)), + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D3dB-mpi.F:502:27: 502 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), @@ -70818,84 +70842,6 @@ 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:53:25: - - 52 | call iread(4,version,1) - | 2 - 53 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:56:25: - - 52 | call iread(4,version,1) - | 2 -...... - 56 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:74:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 74 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:80:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:124:22: - - 52 | call iread(4,version,1) - | 2 -...... - 124 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:127:22: - - 52 | call iread(4,version,1) - | 2 -...... - 127 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:135:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 135 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:141:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 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) @@ -71023,6 +70969,84 @@ 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) +psi_get_header.F:53:25: + + 52 | call iread(4,version,1) + | 2 + 53 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:56:25: + + 52 | call iread(4,version,1) + | 2 +...... + 56 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:74:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 74 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:80:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:124:22: + + 52 | call iread(4,version,1) + | 2 +...... + 124 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:127:22: + + 52 | call iread(4,version,1) + | 2 +...... + 127 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:135:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 135 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:141:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 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) control.F:4968:26: 4968 | > dbl_mb(kvs(1))) @@ -71373,8 +71397,8 @@ 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' -Compiling center.f... make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' +Compiling center.f... Compiling ion_FixIon.F... Compiling incell1.f... Compiling incell2.f... @@ -71527,6 +71551,15 @@ 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here +Compiling shake_chain.F... +Compiling shake_chain2.F... +Compiling shake_chain3.F... +Compiling shake_bonddiff.F... +Compiling shake_analysis.F... +Compiling molecular.F... +Compiling pspw_molecule.c... +Compiling pspw_atom.c... +Compiling pspw_bond.c... ion.F:815:15: 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) @@ -71569,15 +71602,6 @@ 4714 | call ycopy(N,0.0d0,0,G1,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling shake_chain.F... -Compiling shake_chain2.F... -Compiling shake_chain3.F... -Compiling shake_bonddiff.F... -Compiling shake_analysis.F... -Compiling molecular.F... -Compiling pspw_molecule.c... -Compiling pspw_atom.c... -Compiling pspw_bond.c... make[7]: Leaving 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' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwpwlib.lock @@ -71603,13 +71627,13 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential' Compiling psp_generator_input.F... Compiling pspsolve.c... +Compiling hgh_parse.c... Compiling cpi_parse.c... Compiling teter_parse.c... Compiling carter_parse.c... Compiling qmmm_parse.c... Compiling get_word.c... Compiling name.c... -Compiling hgh_parse.c... Compiling loggrid.c... Compiling pred_cor.c... Compiling spline.c... @@ -71631,6 +71655,7 @@ Compiling revpbe_correlation.c... Compiling becke_exchange.c... Compiling lyp_correlation.c... +Compiling hamann.c... hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; @@ -71656,13 +71681,11 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ -Compiling hamann.c... Compiling troullier.c... Compiling xpansion.c... Compiling gaussj.c... Compiling vanderbilt.c... grids.c: In function 'dealloc_Grid': -Compiling xpansion2.c... grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] 142 | printf(" address: %lx\n", grid); | ~~^ ~~~~ @@ -71675,30 +71698,25 @@ | | | | | double * | long unsigned int -Compiling psp1d.c... -Compiling generate_rho_semicore.c... -Compiling debug.c... -Compiling rhamann.c... -Compiling rtroullier.c... -Compiling rpsp.c... -teter_parse.c: In function 'teter_parse_': -teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 101 | int argc; - | ^~~~ -teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] - 90 | double r0,xx; - | ^~ -qmmm_parse.c: In function 'qmmm_parse_': -qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 93 | int argc; - | ^~~~ -qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] - 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; - | ^~~~~~~ +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; + | ^ 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 xpansion2.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; @@ -71760,21 +71778,19 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ +Compiling psp1d.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; + | ^~ +Compiling generate_rho_semicore.c... zora.c: In function 'R_ZORA': zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] 45 | L2, L0, | ^~ -zora.c: In function 'R_ZORA_Fixed_E': -zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] - 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; - | ^~ -get_word.c: In function 'get_line': -get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] - 33 | if (c=='\n') - | ^ -get_word.c:28:11: note: 'c' was declared here - 28 | int c,i; - | ^ 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; @@ -71786,58 +71802,18 @@ dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] 140 | int k,NN,n0,n1=0; | ^~ -dirac.c: In function 'R_Dirac': -dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] - 43 | L2, L0, - | ^~ -dirac.c: In function 'R_Dirac_Fixed_E': -atom.c: In function 'solve_Atom': -dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] - 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; - | ^~ -atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] - 314 | int it, converged, sz; - | ^~ 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, | ^~~~ -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; - | ^ -atom.c: In function 'solve_Scattering_State_Atom': -dirac.c: In function 'R_Dirac_FixedLogDeriv': -dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] - 459 | sum, a, scale, m1scale, - | ^~~~~ -atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] - 546 | int st; - | ^~ -dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] - 459 | sum, a, scale, m1scale, - | ^ -dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] - 457 | L2, L0, - | ^~ -dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] - 449 | int i, j, iteration, node, Ninf, Ngrid; - | ^~~~ -atom.c: In function 'print_Atom': -atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] - 640 | int i, st; - | ^~ +Compiling debug.c... +zora.c: In function 'R_ZORA_Fixed_E': +Compiling rhamann.c... +zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] + 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; + | ^~ vosko.c: In function 'R_Vosko': +qmmm_parse.c: In function 'qmmm_parse_': vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 86 | double two_to_onethird; | ^~~~~~~~~~~~~~~ @@ -71847,23 +71823,23 @@ vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ -perdew_zunger.c: In function 'R_Perdew_Zunger': -perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] - 56 | double two_to_onethird; - | ^~~~~~~~~~~~~~~ -perdew_zunger.c:55:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 55 | double onethird,fourthird,twothird; +qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 93 | int argc; + | ^~~~ +qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] + 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; + | ^~~~~~~ +pbe_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; | ^~~~~~~~ -perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] - 55 | double onethird,fourthird,twothird; - | ^~~~~~~~~ -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; - | ^~~~~~~~~~ -revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 51 | double onesixth; - | ^~~~~~~~ +get_word.c: In function 'get_line': +get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] + 33 | if (c=='\n') + | ^ +get_word.c:28:11: note: 'c' was declared here + 28 | int c,i; + | ^ 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; @@ -71871,63 +71847,17 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ -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; - | ^~~~~~~~~~~ -pbe_exchange.c: In function 'R_PBE96_Exchange': -pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ -revpbe_exchange.c: In function 'R_revPBE_Exchange': -revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ -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; - | ^~ -Making all in paw_atom -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' -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; - | ^~~ -xpansion2.c: In function 'ddp_xpansion2': -xpansion2.c:89:27: warning: variable 'r10' set but not used [-Wunused-but-set-variable] - 89 | double r1,r2,r4,r6,r8,r10; - | ^~~ -xpansion2.c: In function 'dddp_xpansion2': -xpansion2.c:115:27: warning: variable 'r9' set but not used [-Wunused-but-set-variable] - 115 | double r1,r2,r3,r5,r7,r9; - | ^~ -xpansion2.c: In function 'ddddp_xpansion2': -xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] - 139 | double r1,r2,r4,r6,r8; - | ^~ -vanderbilt.c: In function 'solve_Vanderbilt': -vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 209 | double al,amesh,Zion; - | ^~~~~ -troullier.c: In function 'solve_Troullier': -troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 191 | double al,amesh,rmax,Zion; - | ^~~~~ -rhamann.c: In function 'Suggested_Param_RelHamann': -rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] - 50 | int p, npsps, itmp; - | ^~~~ +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; + | ^~~~~~~~~~ +revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 51 | double onesixth; + | ^~~~~~~~ +dirac.c: In function 'R_Dirac': +dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] + 43 | L2, L0, + | ^~ becke_exchange.c: In function 'R_Becke_Exchange': becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; @@ -71962,6 +71892,92 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ +dirac.c: In function 'R_Dirac_Fixed_E': +dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] + 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; + | ^~ +perdew_zunger.c: In function 'R_Perdew_Zunger': +perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] + 56 | double two_to_onethird; + | ^~~~~~~~~~~~~~~ +perdew_zunger.c:55:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 55 | double onethird,fourthird,twothird; + | ^~~~~~~~ +perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] + 55 | double onethird,fourthird,twothird; + | ^~~~~~~~~ +dirac.c: In function 'R_Dirac_FixedLogDeriv': +dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] + 459 | sum, a, scale, m1scale, + | ^~~~~ +dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] + 459 | sum, a, scale, m1scale, + | ^ +dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] + 457 | L2, L0, + | ^~ +dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] + 449 | int i, j, iteration, node, Ninf, Ngrid; + | ^~~~ +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 rtroullier.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; + | ^~~~~ +atom.c: In function 'solve_Atom': +atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] + 314 | int it, converged, sz; + | ^~ +atom.c: In function 'solve_Scattering_State_Atom': +atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] + 546 | int st; + | ^~ +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; + | ^~~~~ +atom.c: In function 'print_Atom': +atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] + 640 | int i, st; + | ^~ +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; + | ^~~~~~~~ +rhamann.c: In function 'Suggested_Param_RelHamann': +rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] + 50 | int p, npsps, itmp; + | ^~~~ +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; + | ^~~ +xpansion2.c: In function 'ddp_xpansion2': +xpansion2.c:89:27: warning: variable 'r10' set but not used [-Wunused-but-set-variable] + 89 | double r1,r2,r4,r6,r8,r10; + | ^~~ +xpansion2.c: In function 'dddp_xpansion2': +xpansion2.c:115:27: warning: variable 'r9' set but not used [-Wunused-but-set-variable] + 115 | double r1,r2,r3,r5,r7,r9; + | ^~ +xpansion2.c: In function 'ddddp_xpansion2': +xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] + 139 | double r1,r2,r4,r6,r8; + | ^~ +Compiling rpsp.c... +rtroullier.c: In function 'solve_RelTroullier': +rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 173 | double al, amesh, rmax, Zion; + | ^~~~~ +Making all in paw_atom +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -71979,10 +71995,6 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ -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; - | ^~~~~ gaussj.c: In function 'gaussj': gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] 62 | if (irow != icol) @@ -71996,20 +72008,18 @@ gaussj.c:27:14: note: 'irow' was declared here 27 | int icol,irow; | ^~~~ -schrodin.c: In function 'R_Schrodinger': -schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] - 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -schrodin.c:46:16: note: 'de' was declared here - 46 | double E, de, - | ^~ -rhamann.c: In function 'solve_RelHamann': -rhamann.c:423:3: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] - 423 | R_Correlation_DFT (f, Vc, &ec, &pc); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -rhamann.c:193:17: note: 'w1l_prime' was declared here - 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; - | ^~~~~~~~~ +dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] + 162 | m = (v1-v0)/(r1-r0); + | ~~~^~~~ +dft.c:141:11: note: 'r0' was declared here + 141 | double r0,r1=0.0,v0,v1=0.0,m,b; + | ^~ +dft.c:162:14: warning: 'v0' may be used uninitialized [-Wmaybe-uninitialized] + 162 | m = (v1-v0)/(r1-r0); + | ~~~^~~~ +dft.c:141:21: note: 'v0' was declared here + 141 | double r0,r1=0.0,v0,v1=0.0,m,b; + | ^~ hamann.c: In function 'solve_Hamann': hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 455 | R_Screening_Cut(Vc); @@ -72017,6 +72027,20 @@ hamann.c:209:23: note: 'w1l_prime' was declared here 209 | double *w1l,*w1l_prime, | ^~~~~~~~~ +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); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +rhamann.c:193:17: note: 'w1l_prime' was declared here + 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; + | ^~~~~~~~~ +schrodin.c: In function 'R_Schrodinger': +schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] + 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +schrodin.c:46:16: note: 'de' was declared here + 46 | double E, de, + | ^~ 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); @@ -72051,8 +72075,8 @@ Compiling paw_core.c... Compiling paw_comp_charge.c... Compiling paw_ion.c... -Compiling paw_pred_cor.c... Compiling paw_matrix_elements.c... +Compiling paw_pred_cor.c... Compiling paw_loggrid.c... Compiling paw_bisect.c... Compiling paw_error_function.c... @@ -72062,14 +72086,6 @@ Compiling paw_output.c... Compiling paw_sdir.c... Compiling paw_my_memory.c... -paw_orbitals.c: In function 'paw_solve_scattering_orbitals': -paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 453 | double *rgrid; - | ^~~~~ -paw_basis.c: In function 'paw_init_paw_basis': -paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 116 | double *rgrid; - | ^~~~~ paw_atom_driver.c: In function 'paw_atom_driver_': paw_atom_driver.c:116:11: warning: unused variable 'full_filename' [-Wunused-variable] 116 | char *full_filename = (char *) malloc(m9+25+5); @@ -72203,7 +72219,6 @@ paw_atom_driver.c:83:14: warning: unused variable 'i' [-Wunused-variable] 83 | int i,k,l,p,p1; | ^ -paw_basis.c: In function 'paw_generate_projectors_vanderbilt': paw_atom_driver.c:82:15: warning: unused variable 'nl' [-Wunused-variable] 82 | int *nl; | ^~ @@ -72225,21 +72240,34 @@ paw_atom_driver.c:75:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ -paw_basis.c: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_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': -paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] - 854 | double **test_matrix; - | ^~~~~~~~~~~ +paw_basis.c: In function 'paw_init_paw_basis': +paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 116 | double *rgrid; + | ^~~~~ +paw_orbitals.c: In function 'paw_solve_scattering_orbitals': +paw_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_scattering.c: In function 'paw_solve_paw_scattering': +paw_basis.c: In function 'paw_generate_projectors_blochl': paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 110 | int Ngrid; | ^~~~~ +paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] + 854 | double **test_matrix; + | ^~~~~~~~~~~ paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 843 | double max_phi; | ^~~~~~~ @@ -72250,10 +72278,6 @@ paw_potential.c:647:9: note: call to 'fclose' here 647 | fclose(fp); | ^~~~~~~~~~ -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_scattering_test': paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 1453 | int Ngrid; @@ -72330,10 +72354,11 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential' Making all in utilities make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities' Making all in paw_utilities +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_filefind.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_scratch.F... Compiling nwpw_list.F... Compiling nwpw_scf_mixing.F... @@ -72346,64 +72371,87 @@ Compiling pair_dist2.F... Compiling pair_distab.F... Compiling auto_corr.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling generate_unfolded_xyz.F... Compiling matrix.f... Compiling simp.F... Compiling is_sORd.F... Compiling psi_filefind.F... -Compiling CIF_write.F... -Compiling getfilling.F... Compiling v_psi_filefind.F... +Compiling getfilling.F... +Compiling CIF_write.F... Compiling densityofstates.F... Compiling MOTION_nframes.F... Compiling spdf_name.F... -pair_distab.F:61:43: - - 60 | call Parallel_Brdcst_values(MASTER,1,volume) - | 2 - 61 | call Parallel_Brdcst_values(MASTER,9,unita) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling cell.F... -Compiling cpsi_data.F... Compiling cellgeometry.F... +Compiling cpsi_data.F... Compiling psi_data.F... -Compiling print_elapsed_time.F... Compiling butter.F... -Compiling nwpw_parse.F... +Compiling print_elapsed_time.F... Compiling log_integrate.F... +Compiling nwpw_parse.F... Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... Compiling nwpw_double_factorial.F... Compiling nwpw_kbpp_ray.F... -Compiling nwpw_expression.F... Compiling nwpw_talker.c... +Compiling nwpw_expression.F... +Compiling nwpw_emachine.c... +Compiling BA_memory.F... +pair_distab.F:61:43: + + 60 | call Parallel_Brdcst_values(MASTER,1,volume) + | 2 + 61 | call Parallel_Brdcst_values(MASTER,9,unita) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cpmd_properties.F:163:36: - 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) - | 2 + 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)). +analysis_expansion_coef.F:70:49: + + 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) + | 2 +...... + 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +nwpw_expression.F:79:60: + + 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) + | 2 +...... + 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +nwpw_expression.F:82:58: + + 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) + | 2 +...... + 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +nwpw_expression.F:143:48: + + 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 + | 2 ...... - 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 nwpw_emachine.c... -Compiling BA_memory.F... + 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling btdb.F... Compiling beom.F... Compiling task_paulsmatrix.F... Compiling nwpw_cosmo.F... Compiling nwpw_born.F... -analysis_expansion_coef.F:70:49: - - 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) - | 2 -...... - 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling nwpw_fftpack3d.F... Compiling nwpw_cdft.F... +Compiling nwpw_fftpack3d.F... nwpw_talker.c: In function 'nwpw_talker_': nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] 62 | int sock = 0, valread; @@ -72412,6 +72460,25 @@ 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': +nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] + 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; + | ^~~~~ +nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] + 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_emachine': +nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] + 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_fmachine': +nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] + 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_emachine_parse_': +nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] + 971 | int i; + | ^ nwpw_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) @@ -72460,30 +72527,6 @@ 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_expression.F:79:60: - - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 -...... - 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpw_expression.F:82:58: - - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 -...... - 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -nwpw_expression.F:143:48: - - 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 - | 2 -...... - 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). nwpw_fftpack3d.F:344:28: 175 | call dcfftf(ny,tmp,tmp(ty)) @@ -72492,33 +72535,6 @@ 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_emachine.c: In function 'nwpw_gencode': -nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~~ -nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine': -nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] - 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_fmachine': -nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] - 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine_parse_': -nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] - 971 | int i; - | ^ -nwpw_cdft.F:65:32: - - 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) - | 2 -...... - 65 | > nion,dbl_mb(qcdft(1)))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) @@ -72527,6 +72543,14 @@ 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +nwpw_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)) @@ -72609,7 +72633,6 @@ 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))) @@ -72631,6 +72654,7 @@ 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) | 1 Warning: Missing actual argument for argument '_formal_74' at (1) +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1260:72: 1260 | > dbl_mb(tmp(1))) @@ -73456,14 +73480,6 @@ 1810 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics.F:71:51: - - 44 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) - | 2 -...... - 71 | if (.not.btdb_get(rtdb,rtdb_name,mt_dbl,1,dTtempered)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). metadynamics_input.F:1830:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -73480,14 +73496,6 @@ 1832 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics.F:648:41: - - 625 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) - | 2 -...... - 648 | > nxmeta_all,dbl_mb(ymeta(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). metadynamics_input.F:1955:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -73552,6 +73560,22 @@ 2096 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +metadynamics.F:71:51: + + 44 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) + | 2 +...... + 71 | if (.not.btdb_get(rtdb,rtdb_name,mt_dbl,1,dTtempered)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +metadynamics.F:648:41: + + 625 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) + | 2 +...... + 648 | > nxmeta_all,dbl_mb(ymeta(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/MetaDynamics' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/MetaDynamics' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwpwlib.lock @@ -74303,16 +74327,6 @@ Compiling nwpwxc_c_pkzb99.F... Compiling nwpwxc_c_tpss03.F... Compiling nwpwxc_c_vs98.F... -nwpwxc_c_tpss03.F:463:72: - - 463 | en = pbe*(1.d0 + ccc*xx2) - | ^ -Warning: 'ccc' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_c_tpss03.F:104:32: - - 104 | double precision zeta, ccc - | ^ -note: 'ccc' was declared here Compiling nwpwxc_c_lsda.F... Compiling nwpwxc_c_vwn1.F... Compiling nwpwxc_c_vwn1_rpa.F... @@ -74324,20 +74338,27 @@ Compiling nwpwxc_cs00.F... Compiling nwpwxc_vdw3b.F... Compiling nwpwxc_vdw3c.F... +nwpwxc_c_tpss03.F:463:72: + + 463 | en = pbe*(1.d0 + ccc*xx2) + | ^ +Warning: 'ccc' may be used uninitialized [-Wmaybe-uninitialized] +nwpwxc_c_tpss03.F:104:32: + + 104 | double precision zeta, ccc + | ^ +note: 'ccc' was declared here Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.F... -Compiling nwpwxc_c_b97.F... Compiling nwpwxc_xc_kt1.F... +Compiling nwpwxc_c_b97.F... Compiling nwpwxc_c_spbe.F... Compiling nwpwxc_x_ssbD_1.F... Compiling nwpwxc_c_perdew81.F... -Compiling nwpwxc_c_perdew86.F... Compiling nwpwxc_x_pw91.F... -Compiling nwpwxc_x_pw6.F... +Compiling nwpwxc_c_perdew86.F... Compiling nwpwxc_x_b86b.F... -Compiling nwpwxc_x_scan.F... -./build_dftd3a.sh -Compiling nwpwxc_c_scan.F... +Compiling nwpwxc_x_pw6.F... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; @@ -74345,8 +74366,23 @@ nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ +Compiling nwpwxc_x_scan.F... +./build_dftd3a.sh +Compiling nwpwxc_c_scan.F... using existing dftd3.tgz patching file nwpwxc_vdw3a.F +nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] + 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here + 553 | double Gec_b0_rb,Gec_b0_rbrb; + | ^~~~~~~~~ +nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] + 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here + 552 | double Gec_a0_ra,Gec_a0_rara; + | ^~~~~~~~~ nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) @@ -74432,34 +74468,12 @@ 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_vdw3a.F... -nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] - 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here - 553 | double Gec_b0_rb,Gec_b0_rbrb; - | ^~~~~~~~~ -nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] - 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here - 552 | double Gec_a0_ra,Gec_a0_rara; - | ^~~~~~~~~ nwpwxc_vdw3b.F:1337:6: 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) | ^ Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] -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: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -74548,6 +74562,16 @@ 2605 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +nwpwxc_vdw3b.F:1139:9: + + 1139 | if(nl.lt.2)then + | ^ +Warning: 'nl' may be used uninitialized [-Wmaybe-uninitialized] +nwpwxc_vdw3b.F:1109:23: + + 1109 | integer i,j,nn,nl + | ^ +note: 'nl' was declared here nwpwxc_vdw3a.F:1849:24: 1849 | real*8 cn(n),i6,e6,e8,e10,edisp @@ -74648,64 +74672,11 @@ Compiling psi_new.F... Compiling v_psi_new.F... Compiling psi_history.F... -Compiling psi_read_filename.F... Compiling psi_write_filename.F... +Compiling psi_read_filename.F... Compiling polarizability.F... Compiling berry_phase_pol.F... Compiling rho_symmetrizer.F... -rho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:101:26: - - 100 | call iwrite(6,version,1) - | 2 - 101 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:104:26: - - 100 | call iwrite(6,version,1) - | 2 -...... - 104 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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) -Grassman.F:805:21: - - 142 | call ycopy(2*n*nfft3d,A,1,C,1) - | 2 -...... - 805 | call ycopy(n*n,0.0d0,0,MM,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Grassman.F:805:29: - - 142 | call ycopy(2*n*nfft3d,A,1,C,1) - | 2 -...... - 805 | call ycopy(n*n,0.0d0,0,MM,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). v_psi_read.F:89:22: 88 | call iread(5,version,1) @@ -74737,14 +74708,13 @@ 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_new.F:138:42: +v_psi_write.F:101:26: - 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) - | 2 -...... - 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). + 100 | call iwrite(6,version,1) + | 2 + 101 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write_filename.F:92:26: 91 | call iwrite(6,version,1) @@ -74760,6 +74730,14 @@ 95 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_write.F:104:26: + + 100 | call iwrite(6,version,1) + | 2 +...... + 104 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write_filename.F:243:26: 91 | call iwrite(6,version,1) @@ -74776,6 +74754,44 @@ 246 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_read.F:82:25: + + 81 | call iread(5,version,1) + | 2 + 82 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_read.F:104:56: + + 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_write.F:90:26: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Grassman.F:805:21: + + 142 | call ycopy(2*n*nfft3d,A,1,C,1) + | 2 +...... + 805 | call ycopy(n*n,0.0d0,0,MM,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Grassman.F:805:29: + + 142 | call ycopy(2*n*nfft3d,A,1,C,1) + | 2 +...... + 805 | call ycopy(n*n,0.0d0,0,MM,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi_read_filename.F:76:22: 75 | call iread(5,version,1) @@ -74839,22 +74855,6 @@ 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_dmatrix.F:338:20: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_dmatrix.F:269:22: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psi_read.F:93:25: 92 | call iread(5,version,1) @@ -74886,6 +74886,14 @@ 123 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_new.F:138:42: + + 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) + | 2 +...... + 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). psi_read.F:290:22: 92 | call iread(5,version,1) @@ -74982,6 +74990,22 @@ 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_dmatrix.F:338:20: + + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 +...... + 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psi_dmatrix.F:269:22: + + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 +...... + 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psi_write.F:105:26: 104 | call iwrite(6,version,1) @@ -75482,8 +75506,8 @@ Making all in coulomb make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/coulomb' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/coulomb' -Compiling coulomb.F... Compiling coulomb2.F... +Compiling coulomb.F... Compiling coulomb_screened.F... Compiling coulomb_screened_small.F... Compiling coulomb_filter.F... @@ -75580,8 +75604,8 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/coulomb' 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' +Making all in vdw-DF make[7]: 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... @@ -75590,7 +75614,6 @@ Compiling v_bwexc.F... Compiling v_bwexc_euv.F... Compiling nwpw_meta_gga.F... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling pbe96.f... Compiling pbesol.f... Compiling revpbe.f... @@ -75625,66 +75648,7 @@ 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)). -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -v_bwexc_euv.F:94:72: - - 94 | tmp(1) = fdn(1) - | ^ -Warning: 'fdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:36:33: - - 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2),xce(2) - | ^ -note: 'fdn' declared here -v_bwexc_euv.F:398:72: - - 398 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:36: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -v_bwexc_euv.F:394:72: - - 394 | fn(1) = xfn(1) - | ^ -Warning: 'xfn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:28: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfn' declared here -v_bwexc_euv.F:398:72: - - 398 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:36: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here +make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -75785,6 +75749,66 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here +v_bwexc_euv.F:94:72: + + 94 | tmp(1) = fdn(1) + | ^ +Warning: 'fdn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:36:33: + + 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2),xce(2) + | ^ +note: 'fdn' declared here +v_bwexc_euv.F:398:72: + + 398 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:42:36: + + 42 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here +v_bwexc_euv.F:394:72: + + 394 | fn(1) = xfn(1) + | ^ +Warning: 'xfn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:42:28: + + 42 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfn' declared here +v_bwexc_euv.F:398:72: + + 398 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:42:36: + + 42 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:36: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:36: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here Compiling vdw-DF.F... Compiling vdw_DF_kernel.F... Compiling vdw_DF_get_qmesh_filename.F... @@ -76387,6 +76411,36 @@ 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) @@ -76728,36 +76782,6 @@ 4812 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) -psp_U.F:394:72: - - 394 | > dbl_mb(asum(1)+3*(n-1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:18: - - 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)) @@ -76870,45 +76894,61 @@ Compiling pspw_lmbfgs3.F... Compiling pspw_diis.F... Compiling pspw_rmmdiis.F... -pspw_diis.F:78:26: +pspw_lmbfgs.F:91:36: - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 + 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) + | 2 ...... - 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: + 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: - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 + 30 | call pspw_Grsm_list_store(2*m-1,g) + | 2 ...... - 79 | call ycopy(max_list*max_list,B,1,A,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -pspw_rmmdiis.F:144:41: + 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: - 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) - | 2 + 99 | > dbl_mb(ss(1)), + | 2 ...... - 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) - | 1 + 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_rmmdiis.F:149:25: +pspw_lmbfgs.F:116:55: - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 ...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 + 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_rmmdiis.F:149:33: +pspw_lmbfgs3.F:80:40: - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 ...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 + 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs3.F:93:25: + + 86 | > dbl_mb(ss(1)), + | 2 +...... + 93 | > s, + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs2.F:83:32: @@ -76926,14 +76966,6 @@ 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_lmbfgs3.F:80:40: - - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs2.F:97:25: 91 | > dbl_mb(ss(1)), @@ -76942,14 +76974,14 @@ 97 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs3.F:93:25: +pspw_diis.F:78:26: - 86 | > dbl_mb(ss(1)), - | 2 + 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) + | 2 ...... - 93 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). + 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_lmbfgs2.F:102:35: 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) @@ -76958,6 +76990,14 @@ 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_diis.F:79:35: + + 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) + | 2 +...... + 79 | call ycopy(max_list*max_list,B,1,A,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) pspw_lmbfgs2.F:102:51: 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) @@ -76966,45 +77006,29 @@ 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs.F:91:36: - - 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) - | 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: +pspw_rmmdiis.F:144:41: - 30 | call pspw_Grsm_list_store(2*m-1,g) - | 2 + 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) + | 2 ...... - 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 + 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:111:25: +pspw_rmmdiis.F:149:25: - 99 | > dbl_mb(ss(1)), - | 2 + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 ...... - 111 | > s, + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs.F: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: +pspw_rmmdiis.F:149:33: - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 ...... - 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/Grsm_list' @@ -77123,21 +77147,13 @@ Compiling integrate_stress_new.F... Compiling integrate_stress_ray.F... Compiling aorbs_formatter.F... -Compiling integrate_kbpp_orb.F... Compiling kbpp_orb.F... +Compiling integrate_kbpp_orb.F... Compiling integrate_pawppv1.F... Compiling integrate_paw_ray.F... Compiling kbppv3d.F... Compiling kbppv3d_stress.F... Compiling integrate_kbppv3d.f... -psp_formatter_input.F:238:36: - - 192 | > mt_int,1,kbpp_number)) - | 2 -...... - 238 | > mt_dbl,1,rlocal)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling integrate_d_stress.F... Compiling integrate_kbppv3d_new.f... Compiling integrate_d_stress_new.F... @@ -77149,93 +77165,6 @@ Compiling integrate_e_stress.F... Compiling integrate_e_stress_new.F... Compiling integrate_e_stress_ray.F... -kbppv3-stress.F:100:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 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) - | 2 -...... - 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hghppv1.F:359:23: - - 357 | call iwrite(2,psp_type,1) - | 2 - 358 | call iwrite(2,version,1) - 359 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghppv1.F:362:23: - - 360 | call dwrite(2,unita,9) - | 2 - 361 | call cwrite(2,atom,2) - 362 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:363:23: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 363 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:380:41: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 380 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:382:23: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 382 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp_formatter.F:78:33: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 78 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_formatter.F:98:58: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp_stress_formatter.F:79:33: 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -77356,6 +77285,139 @@ 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3e_stress.F:112:48: + + 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 112 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e_stress.F:113:49: + + 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 113 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e_stress.F:342:23: + + 341 | call iwrite(2,version,1) + | 2 + 342 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3d_stress.F:102:27: + + 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +kbppv3d_stress.F:106:27: + + 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3d_stress.F:321:23: + + 320 | call iwrite(2,version,1) + | 2 + 321 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psp_formatter_input.F:238:36: + + 192 | > mt_int,1,kbpp_number)) + | 2 +...... + 238 | > mt_dbl,1,rlocal)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +kbppv3-stress.F:100:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +kbppv3-stress.F:104:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3-stress.F:322:23: + + 321 | call iwrite(2,version,1) + | 2 + 322 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e.F:124:48: + + 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 124 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e.F:125:49: + + 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 125 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e.F:405:23: + + 403 | call iwrite(2,psp_type,1) + | 2 + 404 | call iwrite(2,version,1) + 405 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e.F:408:23: + + 406 | call dwrite(2,unita,9) + | 2 + 407 | call cwrite(2,atom,2) + 408 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3e.F:409:23: + + 406 | call dwrite(2,unita,9) + | 2 +...... + 409 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3e.F:425:41: + + 406 | call dwrite(2,unita,9) + | 2 +...... + 425 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3e.F:426:23: + + 406 | call dwrite(2,unita,9) + | 2 +...... + 426 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3.F:110:48: 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -77404,6 +77466,54 @@ 393 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:121:27: + + 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 +...... + 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hghppv1.F:359:23: + + 357 | call iwrite(2,psp_type,1) + | 2 + 358 | call iwrite(2,version,1) + 359 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghppv1.F:362:23: + + 360 | call dwrite(2,unita,9) + | 2 + 361 | call cwrite(2,atom,2) + 362 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:363:23: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 363 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:380:41: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 380 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:382:23: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 382 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_orb.F:103:48: 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -77435,51 +77545,21 @@ 281 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e_stress.F:112:48: - - 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 112 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e_stress.F:113:49: +psp_formatter.F:78:33: - 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 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) -kbppv3d_stress.F:102:27: - - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbppv3d_stress.F:106:27: + 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: - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 ...... - 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d_stress.F:321:23: - - 320 | call iwrite(2,version,1) - | 2 - 321 | call iwrite(2,ngrid,3) - | 1 + 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) kbppv3d.F:431:23: @@ -77521,62 +77601,6 @@ 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:124:48: - - 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 124 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e.F:125:49: - - 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 125 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e.F:405:23: - - 403 | call iwrite(2,psp_type,1) - | 2 - 404 | call iwrite(2,version,1) - 405 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e.F:408:23: - - 406 | call dwrite(2,unita,9) - | 2 - 407 | call cwrite(2,atom,2) - 408 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:409:23: - - 406 | call dwrite(2,unita,9) - | 2 -...... - 409 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:425:41: - - 406 | call dwrite(2,unita,9) - | 2 -...... - 425 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:426:23: - - 406 | call dwrite(2,unita,9) - | 2 -...... - 426 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3d.F:297:72: 297 | > ierr) @@ -77673,6 +77697,14 @@ Compiling wvfnc_expand_cell.F... Compiling band_reformat_c_wvfnc.F... Compiling makenodefunctions.F... +pspw_wannier_input.F:104:60: + + 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) + | 2 +...... + 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). wvfnc_convert_restricted.F:60:19: 59 | call iread(5,version,1) @@ -77735,68 +77767,6 @@ 118 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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)). -pspw_wannier_input.F:104:60: - - 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) - | 2 -...... - 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -wvfnc_reformat.F:67:19: - - 66 | call iread(5,version,1) - | 2 - 67 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:70:19: - - 66 | call iread(5,version,1) - | 2 -...... - 70 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:82:20: - - 81 | call iwrite(6,version,1) - | 2 - 82 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:85:20: - - 81 | call iwrite(6,version,1) - | 2 -...... - 85 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:122:24: - - 68 | call dread(5,unita,9) - | 2 -...... - 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_reformat.F:123:24: - - 83 | call dwrite(6,unita2,9) - | 2 -...... - 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). v_wvfnc_init.F:46:59: 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) @@ -77805,14 +77775,6 @@ 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_init_input.F:244:43: - - 234 | > mt_int,1,nup)) - | 2 -...... - 244 | > mt_int,(4*nup+1),up_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) v_wvfnc_init.F:90:20: 89 | call iwrite(6,version,1) @@ -77820,14 +77782,6 @@ 90 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init_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) v_wvfnc_init.F:93:20: 89 | call iwrite(6,version,1) @@ -77844,81 +77798,66 @@ 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_init_input.F:254:35: +v_wvfnc_init_input.F:154:35: - 234 | > mt_int,1,nup)) + 144 | > mt_int,1,nup)) | 2 ...... - 254 | > mt_log,1,restricted)) + 154 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_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: +v_wvfnc_new.F:60:20: - 75 | call iwrite(6,version,1) + 59 | call iwrite(6,version,1) | 2 - 76 | call iwrite(6,dngrid,3) + 60 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:79:20: +v_wvfnc_new.F:63:20: - 75 | call iwrite(6,version,1) + 59 | call iwrite(6,version,1) | 2 ...... - 79 | call iwrite(6,ne,2) + 63 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:109:23: +v_wvfnc_new.F:73:22: - 64 | call dread(5,unita,9) - | 2 + 61 | call dwrite(6,unita,9) + | 2 ...... - 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:116:24: +wvfnc_init.F:56:57: - 77 | call dwrite(6,unita,9) - | 2 + 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) + | 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_new.F:60:20: + 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_init.F:115:20: - 59 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 - 60 | 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_new.F:63:20: +wvfnc_init.F:118:20: - 59 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 ...... - 63 | 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_new.F:73:22: +wvfnc_init.F:141:22: - 61 | call dwrite(6,unita,9) + 116 | call dwrite(6,unita,9) | 2 ...... - 73 | 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)). wvfnc_new.F:169:20: @@ -77968,83 +77907,6 @@ 301 | call dwrite(6,fx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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)). -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_adjust.F:163:19: 162 | call iread(5,version,1) @@ -78155,51 +78017,51 @@ 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_expand_cell.F:61:19: +wvfnc_ionize.F:84:19: - 60 | call iread(5,version,1) + 83 | call iread(5,version,1) | 2 - 61 | call iread(5,ngrid,3) + 84 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expand_cell.F:64:19: +wvfnc_ionize.F:87:19: - 60 | call iread(5,version,1) + 83 | call iread(5,version,1) | 2 ...... - 64 | call iread(5,ne,2) + 87 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expand_cell.F:91:20: +wvfnc_ionize.F:102:20: - 90 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 - 91 | call iwrite(6,dngrid,3) + 102 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expand_cell.F:94:20: +wvfnc_ionize.F:105:20: - 90 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 ...... - 94 | call iwrite(6,dne,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_expand_cell.F:121:23: +wvfnc_ionize.F:128:23: - 62 | call dread(5,unita,9) + 85 | call dread(5,unita,9) | 2 ...... - 121 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expand_cell.F:132:24: +wvfnc_ionize.F:134:26: - 92 | call dwrite(6,unita,9) - | 2 + 103 | call dwrite(6,unita,9) + | 2 ...... - 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 + 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). makenodefunctions.F:113:72: @@ -78222,6 +78084,52 @@ 133 | call Pack_c_copy(1,psir,psiout(shift1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_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)). pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -78238,6 +78146,86 @@ 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)). +wvfnc_reformat.F:67:19: + + 66 | call iread(5,version,1) + | 2 + 67 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:70:19: + + 66 | call iread(5,version,1) + | 2 +...... + 70 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:82:20: + + 81 | call iwrite(6,version,1) + | 2 + 82 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:85:20: + + 81 | call iwrite(6,version,1) + | 2 +...... + 85 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:122:24: + + 68 | call dread(5,unita,9) + | 2 +...... + 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_reformat.F:123:24: + + 83 | call dwrite(6,unita2,9) + | 2 +...... + 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_init_input.F: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)). +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 expand_cell.F:51:44: 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) @@ -78246,6 +78234,62 @@ 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) +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)). +silvestrelli_overlap.F:60:72: + + 60 | psis = rgrid(1) + n2ft3d + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap.F:41:22: + + 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + | ^ +note: 'rgrid' declared here band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -78284,16 +78328,6 @@ 116 | call dread(5,dcpl_mb(cfull_in(1)),2*nfft3d_in) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -silvestrelli_overlap.F:60:72: - - 60 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:41:22: - - 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^ -note: 'rgrid' declared here band_reformat_c_wvfnc.F:120:23: 68 | call dwrite(6,unita,9) @@ -78366,16 +78400,6 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -silvestrelli_overlap_old.F:53:72: - - 53 | psic = rgrid(1) - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:22: - - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis - | ^ -note: 'rgrid' declared here silvestrelli_overlap.F:187:72: 187 | psis = rgrid(1) + n2ft3d @@ -78410,16 +78434,16 @@ Compiling psi_lmbda2.f... Compiling psi_lmbda3.f... Compiling psi_lmbda_omp.F... -cpsdv5.F:790:2: - - 790 | #warning backspace - | 1~~~~~~ -Warning: #warning backspace [-Wcpp] Compiling fei_output.F... Compiling dipole_motion.F... Compiling pspw_et.F... Compiling runsocket.F... Compiling inner_loop.F... +cpsdv5.F:790:2: + + 790 | #warning backspace + | 1~~~~~~ +Warning: #warning backspace [-Wcpp] psi_lmbda3.f:179:20: 126 | > tmp(s21),n, @@ -78436,22 +78460,6 @@ 182 | > psi2(1,n1(ms)),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsd_input.F:136:54: - - 116 | > geometry_optimize) - | 2 -...... - 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cpmd_input.F:172:54: - - 155 | > geometry_optimize) - | 2 -...... - 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) @@ -78468,6 +78476,14 @@ 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(*)). +cpsd_input.F:136:54: + + 116 | > geometry_optimize) + | 2 +...... + 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -78484,14 +78500,6 @@ 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)). -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)). inner_loop.F:477:27: 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -78508,14 +78516,14 @@ 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)). -cpmdv5.F:412:42: +cpmd_input.F:172:54: - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 + 155 | > geometry_optimize) + | 2 ...... - 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). + 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)). pspw_et.F:1594:41: 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) @@ -78524,6 +78532,22 @@ 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)). +cpmdv5.F:354:50: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 354 | call ycopy(2*npack1*(neq(1)+neq(2)),0.0d0,0,dcpl_mb(psi1(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpmdv5.F:412:42: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsdv5.F:995:19: 230 | call ycopy(60,0.0d0,0,E,1) @@ -78572,6 +78596,15 @@ Compiling bfgsminimize.F... Compiling bfgsminimize2.F... Compiling bfgsminimize3.F... +Compiling bfgsminimizeABC.F... +Compiling bybminimize0.F... +Compiling bybminimize.F... +Compiling bybminimize2.F... +Compiling sdminimize.F... +Compiling nominimize.F... +Compiling md_energy.F... +Compiling kp_structure.F... +Compiling pspw_director.F... pspw_energy.F:65:51: 49 | > runme)) @@ -78588,15 +78621,6 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling bfgsminimizeABC.F... -Compiling bybminimize0.F... -Compiling bybminimize.F... -Compiling bybminimize2.F... -Compiling sdminimize.F... -Compiling nominimize.F... -Compiling md_energy.F... -Compiling kp_structure.F... -Compiling pspw_director.F... cgsd_input.F:445:54: 437 | > frac_coord) @@ -78605,30 +78629,6 @@ 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -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) pspw_director.F:215:34: 215 | common /pspw_director_lines/ lines,nlines @@ -78649,30 +78649,30 @@ 135 | common /pspw_director_lines/ lines,nlines | 1 Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -cgsd_energy.F:281:36: +mmmdv1.F:719:25: - 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) - | 2 - 280 | call ecce_print1('iterative total energy difference', - 281 | > mt_dbl, deltae, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cgsd_energy.F:1209:19: + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 719 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +mmmdv1.F:729:25: - 101 | call ycopy(40,0.0d0,0,E,1) - | 2 + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 ...... - 1209 | call ycopy(9,tstress,1,xcstress,1) - | 1 + 729 | > 9,stress) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsd_energy.F:1547:19: +mmmdv1.F:732:25: - 101 | call ycopy(40,0.0d0,0,E,1) - | 2 + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 ...... - 1547 | call ycopy(9,tstress,1,xcstress,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) + 732 | > 6,lstress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgsdv5.F:709:25: 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -78705,46 +78705,6 @@ 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:769:27: - - 197 | call ycopy(30,0.0d0,0,E,1) - | 2 -...... - 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1056:25: - - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1056 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1059:25: - - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1059 | > 3,cdipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1069:25: - - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1069 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1072:25: - - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1072 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -78809,6 +78769,70 @@ 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) + | 2 + 280 | call ecce_print1('iterative total energy difference', + 281 | > mt_dbl, deltae, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cgsd_energy.F:1209:19: + + 101 | call ycopy(40,0.0d0,0,E,1) + | 2 +...... + 1209 | call ycopy(9,tstress,1,xcstress,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgsd_energy.F:1547:19: + + 101 | call ycopy(40,0.0d0,0,E,1) + | 2 +...... + 1547 | call ycopy(9,tstress,1,xcstress,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmontecarlov1.F:769:27: + + 197 | call ycopy(30,0.0d0,0,E,1) + | 2 +...... + 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmontecarlov1.F:1056:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1056 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgmontecarlov1.F:1059:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1059 | > 3,cdipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgmontecarlov1.F:1069:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1069 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmontecarlov1.F:1072:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1072 | > 6,lstress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) bybminimize.F:270:72: 270 | deltae = Enew-Eold @@ -78835,16 +78859,6 @@ 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here -cgoptimize1.F:429:13: - - 429 | if (opt_algorithm.eq.0) then - | ^ -Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] -cgoptimize1.F:75:27: - - 75 | integer opt_algorithm - | ^ -note: 'opt_algorithm' was declared here cgsdv5.F:648:13: 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ @@ -78855,6 +78869,16 @@ 61 | real*8 EV,EVQ,pi,rs | ^ note: 'evq' was declared here +cgoptimize1.F:429:13: + + 429 | if (opt_algorithm.eq.0) then + | ^ +Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] +cgoptimize1.F:75:27: + + 75 | integer opt_algorithm + | ^ +note: 'opt_algorithm' was declared here cgmontecarlov1.F:832:72: 832 | > dbl_mb(ion_rion_ptr())) @@ -78879,13 +78903,13 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' Compiling analysis_input.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' Compiling analysis.F... Compiling orb_pop.F... Compiling orb_pop_kawai.F... Compiling orb_pop_aorb.F... Compiling orb.F... Compiling pspw_Lubin_water_analysis.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' Compiling pspw_atom_analysis.F... orb.F:75:45: @@ -79030,6 +79054,16 @@ 48 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +update_unitcell.F:31:72: + + 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) + | ^ +Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] +update_unitcell.F:15:19: + + 15 | integer r1(2),nion,nionplus3 + | ^ +note: 'r1' declared here stress_fd.F:131:53: 120 | > mt_log,1,lstress_numerical)) @@ -79086,16 +79120,6 @@ 798 | call ycopy(6,all_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -update_unitcell.F:31:72: - - 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -update_unitcell.F:15:19: - - 15 | integer r1(2),nion,nionplus3 - | ^ -note: 'r1' declared here force_fd.F:47:72: 47 | > BA_alloc_get(mt_dbl,(3*nion),'r1',r1(2),r1(1)) @@ -79126,14 +79150,14 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cell_optimize' Making all in qmmm make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' -Making all in pspw_LJ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' +Making all in pspw_LJ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_qmmm_input.F... Compiling pspw_qmmm.F... Compiling pspw_2qmmm.F... Compiling pspw_springs.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' pspw_qmmm_input.F:170:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) @@ -79235,13 +79259,13 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.a pspw_LJ.o +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.a /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.a make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Making all in pspw_Q make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' Compiling pspw_Q.F... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' @@ -79528,16 +79552,6 @@ 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)). -lcao_generate_vlmatrix.F:40:72: - - 40 | vpsi = vlr_l(1) - | ^ -Warning: 'vlr_l' may be used uninitialized [-Wmaybe-uninitialized] -lcao_generate_vlmatrix.F:20:28: - - 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi - | ^ -note: 'vlr_l' declared here lcao_generate_vhxcmatrix.F:172:31: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) @@ -79554,6 +79568,16 @@ 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +lcao_generate_vlmatrix.F:40:72: + + 40 | vpsi = vlr_l(1) + | ^ +Warning: 'vlr_l' may be used uninitialized [-Wmaybe-uninitialized] +lcao_generate_vlmatrix.F:20:28: + + 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi + | ^ +note: 'vlr_l' declared here lcao_write_psi.F:73:23: 72 | call iwrite(6,version,1) @@ -79920,8 +79944,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_special_functions' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_special_functions' Compiling paw_spher_func.F... -Compiling paw_gamma_function.F... Compiling paw_double_factorial.F... +Compiling paw_gamma_function.F... Compiling paw_hypergeom1F1.F... paw_hypergeom1F1.F:12:48: @@ -80934,10 +80958,10 @@ 282 | value = rtdb_put(rtdb,'band:fake_mass',mt_dbl,1,fake_mass) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_band.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' Compiling band_energy.F... +Compiling task_band.F... Compiling band_noit_energy.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' Compiling band_gradient.F... Compiling band_stress.F... band_energy.F:69:51: @@ -80971,8 +80995,8 @@ Compiling c_bybminimize0.F... Compiling c_bybminimize.F... Compiling c_bybminimize2.F... -Compiling c_nominimize.F... Compiling c_sdminimize.F... +Compiling c_nominimize.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) @@ -81379,100 +81403,35 @@ Compiling integrate_kbpp_e_band_stress_ray.F... Compiling integrate_kbpp_e_band_stress_nonlocal.F... Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... -hghpp_band.F:123:27: - - 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 -...... - 123 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hghpp_band.F:374:23: - - 372 | call iwrite(2,psp_type,1) - | 2 - 373 | call iwrite(2,version,1) - 374 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghpp_band.F:377:23: - - 375 | call dwrite(2,unita,9) - | 2 - 376 | call cwrite(2,atom,2) - 377 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:378:23: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 378 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:395:23: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 395 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:472:25: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -kbpp_e_band.F:125:48: +kbpp_band_orb.F:104:48: - 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) + 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... - 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) + 104 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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: +kbpp_band_orb.F:240:23: - 384 | call iwrite(2,psp_type,1) + 239 | call iwrite(2,version,1) | 2 - 385 | call iwrite(2,version,1) - 386 | call iwrite(2,ngrid,3) + 240 | 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: +kbpp_band_orb.F:245:23: - 387 | call dwrite(2,unita,9) + 241 | call dwrite(2,unita,9) | 2 ...... - 390 | call dwrite(2,zv,1) + 245 | call dwrite(2,rcut,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: +kbpp_band_orb.F:246:23: - 387 | call dwrite(2,unita,9) + 241 | call dwrite(2,unita,9) | 2 ...... - 405 | call dwrite(2,rcore,1) + 246 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_band.F:113:27: @@ -81514,14 +81473,6 @@ 388 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_band_orb.F:104:48: - - 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 104 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_band_stress.F:106:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -81545,29 +81496,6 @@ 316 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_orb.F:240:23: - - 239 | call iwrite(2,version,1) - | 2 - 240 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_orb.F:245:23: - - 241 | call dwrite(2,unita,9) - | 2 -...... - 245 | call dwrite(2,rcut,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_band_orb.F:246:23: - - 241 | call dwrite(2,unita,9) - | 2 -...... - 246 | call dwrite(2,lmbda,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -81591,6 +81519,102 @@ 336 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghpp_band.F:123:27: + + 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 +...... + 123 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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) +hghpp_band.F:374:23: + + 372 | call iwrite(2,psp_type,1) + | 2 + 373 | call iwrite(2,version,1) + 374 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghpp_band.F:377:23: + + 375 | call dwrite(2,unita,9) + | 2 + 376 | call cwrite(2,atom,2) + 377 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:378:23: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 378 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:395:23: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 395 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +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) +hghpp_band.F:472:25: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +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) @@ -82680,16 +82704,6 @@ Compiling v_cpsi_write.F... Compiling c_rho_symmetrizer.F... Compiling cpsi_printeigall.F... -cpsi_lmbda2.F:79:72: - - 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) - | 1 -Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -cpsi_lmbda2.F:85:72: - - 85 | > failed) - | 1 -Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) crho_write.F:90:26: 89 | call iwrite(6,version,1) @@ -82697,21 +82711,6 @@ 90 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -crho_read.F:87:25: - - 86 | call iread(5,version,1) - | 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) v_cpsi_write.F:92:23: 91 | call iwrite(6,version,1) @@ -82727,6 +82726,21 @@ 101 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +crho_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) v_cpsi_read.F:90:22: 89 | call iread(5,version,1) @@ -82766,22 +82780,16 @@ 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)). -BGrsm.F:113:34: +cpsi_lmbda2.F:79:72: - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -BGrsm.F:138:23: + 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) + | 1 +Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) +cpsi_lmbda2.F:85:72: - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 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)). + 85 | > failed) + | 1 +Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) cpsi_write.F:108:26: 107 | call iwrite(6,version,1) @@ -82797,6 +82805,22 @@ 117 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +BGrsm.F:113:34: + + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +BGrsm.F:138:23: + + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 138 | call ycopy(nsize,A,1,C,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_write.F:310:26: 107 | call iwrite(6,version,1) @@ -83466,9 +83490,9 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis/APC' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis/APC' Compiling band_analysis.F... Compiling orb_pop_borb.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis/APC' band_analysis.F:161:40: 138 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then @@ -83679,6 +83703,37 @@ 89 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:73:22: + + 72 | call iread(5,version,1) + | 2 + 73 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:76:22: + + 72 | call iread(5,version,1) + | 2 +...... + 76 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:84:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 83 | msglen = 3 + 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:90:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:60:19: 59 | call iread(5,version,1) @@ -83725,37 +83780,6 @@ 106 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -chi_read.F:73:22: - - 72 | call iread(5,version,1) - | 2 - 73 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:76:22: - - 72 | call iread(5,version,1) - | 2 -...... - 76 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:84:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 83 | msglen = 3 - 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:90:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/lib/chi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/lib/chi' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libofpw.lock @@ -83903,8 +83927,6 @@ Compiling dpssf3.F... Compiling spssf3.F... Compiling dpssf4.F... -Compiling spssf4.F... -Compiling dpssf5.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -83921,9 +83943,12 @@ 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 dpssf5.F... +Compiling spssf4.F... Compiling spssf5.F... Compiling drfftb.F... Compiling srfftb.F... +Compiling drfftf.F... dpssb3.F:46:41: 33 | do 103 i=2,ido,2 @@ -83956,9 +83981,6 @@ 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 drfftf.F... -Compiling srfftf.F... -Compiling drffti.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -84007,26 +84029,6 @@ 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 srffti.F... -Compiling drftb1.F... -Compiling srftb1.F... -Compiling drftf1.F... -dpssf2.F:25:41: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf2.F:26:43: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -84083,6 +84085,7 @@ 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling srfftf.F... dpssb5.F:88:41: 54 | do 103 i=2,ido,2 @@ -84091,6 +84094,25 @@ 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) +dpssf2.F:25:41: + + 20 | do 103 i=2,ido,2 + | 2 +...... + 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf2.F:26:43: + + 20 | do 103 i=2,ido,2 + | 2 +...... + 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling srffti.F... +Compiling srftb1.F... +Compiling drffti.F... dpssf3.F:44:41: 31 | do 103 i=2,ido,2 @@ -84123,7 +84145,7 @@ 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 srftf1.F... +Compiling drftb1.F... dpssf4.F:51:43: 34 | do 103 i=2,ido,2 @@ -84236,12 +84258,36 @@ 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 drftf1.F... +Compiling srftf1.F... Compiling drfti1.F... -Compiling srfti1.F... Compiling dradb2.F... +Compiling srfti1.F... Compiling sradb2.F... +dcfti1.F:19:72: + + 19 | if (j.gt.4) ntry = ntry + 2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +dcfti1.F:18:22: + + 18 | if (j.le.4) ntry = ntryh(j) + | ^ +note: 'ntry' was declared here +scfti1.F:14:72: + + 14 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +scfti1.F:12:10: + + 12 | 102 ntry = ntryh(j) + | ^ +note: 'ntry' was declared here Compiling dradb3.F... +Compiling dradb4.F... Compiling sradb3.F... +Compiling dradb5.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -84259,6 +84305,7 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradb4.F... +Compiling sradb5.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -84275,7 +84322,6 @@ 47 | 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) -Compiling dradb4.F... dradb3.F:48:44: 33 | do i = 1, ((ido - 1)/2) @@ -84292,170 +84338,124 @@ 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) -scfti1.F:14:72: - - 14 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sradb5.F... -Compiling dradb5.F... -scfti1.F:12:10: - - 12 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here -dcfti1.F:19:72: - - 19 | if (j.gt.4) ntry = ntry + 2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -dcfti1.F:18:22: - - 18 | if (j.le.4) ntry = ntryh(j) - | ^ -note: 'ntry' was declared here -Compiling dradbg.F... -Compiling sradbg.F... -dradb5.F:71:44: +dradb4.F:54:44: - 44 | do i = 1, ((ido - 1)/2) + 37 | do i = 1, ((ido - 1)/2) | 2 ...... - 71 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 + 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:72:46: +dradb4.F:55:46: - 44 | do i = 1, ((ido - 1)/2) + 37 | do i = 1, ((ido - 1)/2) | 2 ...... - 72 | ch(1+i*2,k,2) = wa1(i*2-1)*di2 + wa1(i*2)*dr2 + 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:73:44: +Compiling dradbg.F... +dradb4.F:56:44: - 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 + 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:74:46: +dradb4.F:57:46: - 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 + 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:75:44: +dradb4.F:58:44: - 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 + 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:76:46: +dradb4.F:59:46: - 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 + 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) -dradb5.F:77:44: +Compiling sradbg.F... +Compiling dradf2.F... +Compiling sradf2.F... +Compiling dradf3.F... +Compiling sradf3.F... +Compiling dradf4.F... +Compiling sradf4.F... +dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 77 | ch(i*2,k,5) = wa4(i*2-1)*dr5 - wa4(i*2)*di5 + 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) -dradb5.F:78:46: +dradb5.F:72:46: 44 | do i = 1, ((ido - 1)/2) | 2 ...... - 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 + 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) -Compiling dradf2.F... -Compiling dradf3.F... -Compiling sradf2.F... -Compiling sradf3.F... -dradb4.F:54:44: +dradb5.F:73:44: - 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 + 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:55:46: +dradb5.F:74:46: - 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 + 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:56:44: +dradb5.F:75:44: - 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 + 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:57:46: +dradb5.F:76:46: - 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 + 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) -dradb4.F:58:44: +dradb5.F:77:44: - 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 + 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) -dradb4.F:59:46: +dradb5.F:78:46: - 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 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -srfti1.F:16:72: - - 16 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -srfti1.F:14:10: - - 14 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here -dradf2.F:29:44: - - 28 | do i = 1, ((ido - 1)/2) - | 2 - 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradf4.F... -dradf2.F:30:46: - - 28 | do i = 1, ((ido - 1)/2) - | 2 - 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) + 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) dradf3.F:32:44: @@ -84481,6 +84481,7 @@ 34 | dr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradf5.F... dradf3.F:35:46: 31 | do i = 1, ((ido - 1)/2) @@ -84489,11 +84490,23 @@ 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... +dradf2.F:29:44: + + 28 | do i = 1, ((ido - 1)/2) + | 2 + 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradf2.F:30:46: + + 28 | do i = 1, ((ido - 1)/2) + | 2 + 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradf5.F... Compiling dradfg.F... -Compiling sradfg.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -84541,6 +84554,16 @@ 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) +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 dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -84604,6 +84627,7 @@ 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... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/fftpack' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/fftpack' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpfft.lock @@ -84689,9 +84713,9 @@ Compiling ana_bond.F... Compiling ana_chgdst.F... Compiling ana_data.F... -Compiling ana_define.F... Compiling ana_diel.F... Compiling ana_esppt.F... +Compiling ana_define.F... Compiling ana_finish.F... Compiling ana_groups.F... Compiling ana_hbond.F... @@ -84715,8 +84739,8 @@ Compiling ana_tag.F... Compiling ana_task.F... Compiling ana_torsion.F... -Compiling ana_wtfram.F... Compiling ana_wthdr.F... +Compiling ana_wtfram.F... Compiling ana_wrtpdb.F... Compiling ana_wrtxyz.F... Compiling ana_xaver.F... @@ -84729,21 +84753,21 @@ 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -ana_define.F:90:29: +ana_rdtop.F:165:29: - 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) + 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) | 2 - 90 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) + 164 | if(ltop) then + 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ana_define.F:160:29: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +ana_rdfram.F:194:29: - 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) + 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) | 2 -...... - 160 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) + 194 | call ga_brdcst(mag_d04,ix,msa*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) +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) @@ -84754,21 +84778,21 @@ 71 | real*8 ctime,ptime,dtime,timi,timf | ^ note: 'timf' was declared here -ana_rdfram.F:194:29: +ana_define.F:90:29: - 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) + 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) | 2 - 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) + 90 | call ga_brdcst(mag_d06,ldef,ndef*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)). -ana_rdtop.F:165:29: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ana_define.F:160:29: - 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) + 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) | 2 - 164 | if(ltop) then - 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) +...... + 160 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -85055,22 +85079,6 @@ 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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) pme_grid.F:522:49: 361 | + jlsl+maxy-1,grid(minx,miny,k),mgrx) @@ -85103,6 +85111,22 @@ 486 | call ga_put(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cf_rdtop.F:356:28: + + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 +...... + 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cf_rdtop.F:472:28: + + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 +...... + 472 | call ga_brdcst(mcf_69,iffld,numbi,0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_init.F:520:28: 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) @@ -85528,11 +85552,6 @@ Compiling euler.F... Compiling pmlqa.F... Compiling dsdt.F... -Compiling rsp.F... -Compiling pmcube.F... -Compiling fdiag.F... -Compiling potsp.F... -Compiling projct.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -85541,12 +85560,6 @@ 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 pythag.F... -Compiling getstr.F... -Compiling sumout.F... -Compiling io.F... -Compiling wfiles.F... -Compiling nwc_gen.F... drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) @@ -85555,6 +85568,17 @@ 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 rsp.F... +Compiling pmcube.F... +Compiling fdiag.F... +Compiling potsp.F... +Compiling projct.F... +Compiling pythag.F... +Compiling getstr.F... +Compiling io.F... +Compiling sumout.F... +Compiling wfiles.F... +Compiling nwc_gen.F... nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -85694,14 +85718,6 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -qmmm_pes.F:112:28: - - 104 | + 1,ncycles)) - | 2 -...... - 112 | + 2,rb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_input.F:550:44: 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) @@ -85723,43 +85739,14 @@ 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -qmmm_data.F:111:72: - - 111 | + call errquit(pname//'failed to get bqzone from mm',0) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -qmmm_data.F:126:43: - - 33 | if(.not.rtdb_get(irtdb,'charge',mt_dbl,1,qcharge)) then - | 2 -...... - 126 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_data.F:127:45: - - 95 | if (.not.rtdb_put(irtdb,"qmmm:uqmatm",mt_dbl,1,eatoms)) - | 2 -...... - 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_dynamics.F:110:28: +qmmm_pes.F:112:28: - 102 | > mt_int,1,nregion)) - | 2 + 104 | + 1,ncycles)) + | 2 ...... - 110 | $ 1, oesp)) + 112 | + 2,rb)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -task_qmmm_dynamics.F:44:57: - - 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 265 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_check_forces.F:100:56: 47 | > mt_int,1,nregion)) @@ -85784,30 +85771,6 @@ 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_gradient.F:283:50: - - 126 | $ numerical)) numerical = .false. - | 2 -...... - 283 | if(.not.rtdb_get(irtdb,"neb:ibead",mt_int,1,ibead)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_gradient.F:817:25: - - 198 | if (.not. rtdb_put(rtdb,'qmmm:bq_nuc_energy',mt_dbl,1,ebq)) - | 2 -...... - 817 | > mt_int,nact,int_mb(i_cons))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_gradient.F:389:20: - - 189 | call dfill(3*nfg,0,dbl_mb(i_g),1) - | 2 -...... - 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)). task_qmmm_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) @@ -85824,6 +85787,14 @@ 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_dynamics.F:110:28: + + 102 | > mt_int,1,nregion)) + | 2 +...... + 110 | $ 1, oesp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). task_qmmm_fep.F:60:32: 60 | > mt_int,1,nregion)) @@ -85840,6 +85811,35 @@ 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_qmmm_dynamics.F:44:57: + + 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 +...... + 265 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +qmmm_data.F:111:72: + + 111 | + call errquit(pname//'failed to get bqzone from mm',0) + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +qmmm_data.F:126:43: + + 33 | if(.not.rtdb_get(irtdb,'charge',mt_dbl,1,qcharge)) then + | 2 +...... + 126 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmmm_data.F:127:45: + + 95 | if (.not.rtdb_put(irtdb,"qmmm:uqmatm",mt_dbl,1,eatoms)) + | 2 +...... + 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). task_qmmm_fep.F:828:72: 828 | tsum = taver*ns @@ -85860,16 +85860,30 @@ 786 | integer in,nf,nf0 | ^ note: 'nf0' was declared here -qmmm_utils.F:105:72: +task_qmmm_gradient.F:283:50: - 105 | do i=1,im - | ^ -Warning: 'im' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_utils.F:101:16: + 126 | $ numerical)) numerical = .false. + | 2 +...... + 283 | if(.not.rtdb_get(irtdb,"neb:ibead",mt_int,1,ibead)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_gradient.F:817:25: - 101 | integer im - | ^ -note: 'im' was declared here + 198 | if (.not. rtdb_put(rtdb,'qmmm:bq_nuc_energy',mt_dbl,1,ebq)) + | 2 +...... + 817 | > mt_int,nact,int_mb(i_cons))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +task_qmmm_gradient.F:389:20: + + 189 | call dfill(3*nfg,0,dbl_mb(i_g),1) + | 2 +...... + 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_cons.F:230:28: 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) @@ -85894,30 +85908,6 @@ 605 | > mt_dbl,n,dbl_mb(i_epot))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_qmmm_abc.F:355:34: - - 250 | > mt_dbl,1,eref)) then - | 2 -...... - 355 | $ mt_log,1,oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:369:62: - - 268 | > mt_dbl,1,eref)) - | 2 -...... - 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:119:11: - - 119 | > fn, - | 1 -...... - 295 | call ga_brdcst(msg_qmmm_misc,ostatus, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_qmmm_energy.F:1051:32: 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) @@ -86017,6 +86007,22 @@ 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_abc.F:355:34: + + 250 | > mt_dbl,1,eref)) then + | 2 +...... + 355 | $ mt_log,1,oesp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_qmmm_abc.F:369:62: + + 268 | > mt_dbl,1,eref)) + | 2 +...... + 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -86027,6 +86033,14 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +task_qmmm_abc.F:119:11: + + 119 | > fn, + | 1 +...... + 295 | call ga_brdcst(msg_qmmm_misc,ostatus, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -86097,6 +86111,16 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmmm_utils.F:105:72: + + 105 | do i=1,im + | ^ +Warning: 'im' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_utils.F:101:16: + + 101 | integer im + | ^ +note: 'im' was declared here task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -86222,16 +86246,16 @@ Compiling qmd_kinetic.F... Compiling qmd_write_trj.F... Compiling qmd_write_rst.F... -Compiling qmd_ran1.F... Compiling qmd_gasdev.F... +Compiling qmd_ran1.F... Compiling qmd_randomize.F... Compiling qmd_nucl_pos.F... Compiling qmd_nucl_vel.F... Compiling qmd_read_rst.F... Compiling qmd_gamdev.F... +Compiling qmd_sumno.F... Compiling qmd_fix_momentum.F... Compiling qmd_freeze_inactive.F... -Compiling qmd_sumno.F... Compiling qmd_cavity.F... Compiling qmd_energy.F... Compiling qmd_coup.F... @@ -86246,38 +86270,22 @@ Compiling qmd_civecs_read.F... Compiling qmd_property.F... Compiling qmd_ext.F... -qmd_gradient.F:43:51: - - 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) - | 2 - 42 | & call errquit(pname//'rtdb_get gradient',0,RTDB_ERR) - 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -qmd_driver.F:135:55: +qmd_namd_init.F:72:49: - 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) - | 2 + 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 ...... - 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -qmd_init.F:86:55: + 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +qmd_tddft_enmo.F:70:50: - 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 + 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) + | 1 ...... - 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmd_main.F:109:52: - - 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) - | 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) + 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_input.F:46:52: 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -86286,6 +86294,14 @@ 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_driver.F:135:55: + + 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) + | 2 +...... + 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). qmd_input.F:67:55: 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) @@ -86302,14 +86318,14 @@ 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmd_namd_init.F:72:49: +qmd_gradient.F:43:51: - 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)). + 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) + | 2 + 42 | & call errquit(pname//'rtdb_get gradient',0,RTDB_ERR) + 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -86326,14 +86342,22 @@ 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmd_tddft_enmo.F:70:50: +qmd_init.F:86:55: - 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) - | 1 + 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 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)). + 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmd_main.F:109:52: + + 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) + | 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) make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libqmd.lock @@ -86642,12 +86666,18 @@ Compiling sf_print.F... Compiling ma_print_compact.F... Compiling ma_scale.F... +Compiling copyfile.F... Compiling ddotfile.F... Compiling daxfile.F... Compiling daxpyfile.F... -Compiling dscalfile.F... -Compiling copyfile.F... -Compiling tce_aod1.F... +tce_tile.F:207:50: + + 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). put_block.F:64:72: 64 | filename = filenames(j) @@ -86658,33 +86688,19 @@ 21 | integer i,j | ^ note: 'j' 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... get_block.F:21:17: 21 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_eom_xdiagon.F... -Compiling tce_eom_ydiagon.F... -Compiling tce_eom_tidy.F... -Compiling tce_t1_offset.F... -Compiling tce_t2_offset.F... -Compiling tce_t3_offset.F... -Compiling tce_t4_offset.F... -tce_tile.F:207:50: +Compiling dscalfile.F... +Compiling tce_nud1.F... +Compiling tce_aod1.F... +add_block.F:29:17: - 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 29 | integer i,j + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -86695,28 +86711,32 @@ 22 | integer i,j | ^ note: 'j' was declared here +Compiling tce_mod1.F... +Compiling tce_mod1_offset.F... +Compiling sym_abelian_axis.F... +Compiling tce_mod1_new.F... +Compiling tce_mod1_offset_new.F... +Compiling tce_eom_init.F... +Compiling tce_eom_tidy.F... +Compiling tce_eom_xdiagon.F... +Compiling tce_eom_ydiagon.F... +Compiling tce_t1_offset.F... +Compiling tce_t2_offset.F... +Compiling tce_t3_offset.F... +Compiling tce_t4_offset.F... +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_x1_offset.F... -tce_mod1_new.F:173:24: - - 89 | if (debugprint) call ga_print(g_aod1) - | 2 -...... - 173 | call ga_print(d_mod1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -add_block.F:29:17: - - 29 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling tce_x2_offset.F... Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... -Compiling tce_mbpt2.F... Compiling tce_y4_offset.F... +Compiling tce_mbpt2.F... Compiling tce_restricted.F... Compiling tce_hash.F... Compiling get_hash_block.F... @@ -86724,15 +86744,23 @@ Compiling add_hash_block.F... Compiling tce_residual_t3a.F... Compiling tce_t3a_offset.F... +tce_mod1_new.F:173:24: + + 89 | if (debugprint) call ga_print(g_aod1) + | 2 +...... + 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_x3a_offset.F... -Compiling tce_ao2e_cholesky.F... Compiling tce_cholesky.F... +Compiling tce_ao2e_cholesky.F... Compiling tce_ao2e_cholesky_2d.F... Compiling tce_ao2e_cholesky_4d.F... Compiling e2_offset_2_offset.F... Compiling get_block_ind.F... -Compiling tce_hash_ind.F... Compiling get_block_ind_sf.F... +Compiling tce_hash_ind.F... Compiling tce_mo2e_offset_intorb.F... Compiling tce_mo2e_offset_size.F... Compiling tce_mo2e_trans.F... @@ -86748,43 +86776,45 @@ 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_restart_triples.F... +tce_tile.F:357:72: + + 357 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile.F:68:23: + + 68 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here Compiling tce_restart.F... +Compiling tce_restart_triples.F... Compiling tce_restart_quadruples.F... Compiling tce_dens_hh_offset.F... Compiling tce_dens_hp_offset.F... -Compiling tce_dens_pp_offset.F... Compiling tce_dens_ph_offset.F... +Compiling tce_dens_pp_offset.F... Compiling get_mo_rdm_hh.F... Compiling get_mo_rdm_hp.F... Compiling get_mo_rdm_ph.F... Compiling get_mo_rdm_pp.F... Compiling ao_rdm_write.F... -Compiling tce_prop_start.F... Compiling tce_property.F... +Compiling tce_prop_start.F... Compiling tce_diagnose_t1.F... Compiling tce_fourindex_driver.F... Compiling tce_fock_create.F... Compiling tce_multipole_create.F... Compiling tce_reference_check.F... -Compiling tce_fock_destroy.F... Compiling tce_fourindex_cleanup.F... -Compiling tce_create_t1.F... +Compiling tce_fock_destroy.F... Compiling tce_multipole_destroy.F... +Compiling tce_create_t1.F... Compiling tce_create_t2.F... Compiling tce_create_t3.F... Compiling tce_create_t4.F... Compiling tce_create_x1.F... Compiling tce_create_x2.F... Compiling tce_create_x3.F... -Compiling tce_create_x4.F... -Compiling tce_create_y1.F... -Compiling tce_create_y2.F... -Compiling tce_create_y4.F... -Compiling tce_create_y3.F... -Compiling tce_clone_x2.F... -Compiling tce_clone_x1.F... -Compiling tce_clone_x3.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -86793,7 +86823,6 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_clone_x4.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -86854,24 +86883,6 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling tce_clone_y1.F... -Compiling tce_clone_y2.F... -Compiling tce_t1_offset_new.F... -Compiling tce_clone_y4.F... -Compiling tce_clone_y3.F... -Compiling tce_t2_offset_new.F... -Compiling tce_t4_offset_new.F... -Compiling tce_t3_offset_new.F... -Compiling tce_x1_offset_new.F... -Compiling tce_x2_offset_new.F... -Compiling tce_x3_offset_new.F... -Compiling tce_x4_offset_new.F... -Compiling tce_y1_offset_new.F... -Compiling tce_y2_offset_new.F... -Compiling tce_y3_offset_new.F... -Compiling tce_y4_offset_new.F... -Compiling tce_ccsdt_driver.F... -Compiling tce_ccsd_driver.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -86922,31 +86933,10 @@ 21 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling tce_ccsdtq_driver.F... -Compiling tce_ccsd_perturbative.F... -Compiling tce_ccsd_lambda_driver.F... -Compiling tce_ccsd_lambda_perturbative.F... -Compiling tce_ccsdtq_lambda_driver.F... -Compiling tce_ccsd_response_driver.F... -Compiling tce_ccsdt_lambda_driver.F... -Compiling tce_ccsdt_response_driver.F... -Compiling tce_ccsdtq_response_driver.F... -Compiling tce_ccsd_symm_polar.F... -Compiling tce_ccsdt_symm_polar.F... -Compiling tce_ccsdtq_symm_polar.F... -Compiling tce_ccsd_lambda_response_driver.F... -Compiling tce_ccsd_asym_polar.F... -Compiling tce_ccsd_hyperpolar.F... -Compiling tce_ao2e_new.F... -Compiling tce_mo2e_new.F... -Compiling tce_tile_new.F... -Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... -Compiling tce_init_new.F... -Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... -Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... -Compiling tce_ao2e_disk.F... -Compiling tce_mo2e_disk_2eorb.F... -Compiling tce_mo2e_disk.F... +Compiling tce_create_x4.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +Compiling tce_create_y1.F... +Compiling tce_create_y2.F... tce_mo2e_zones_4a_disk_ga.F:574:72: 574 | key_end(i)=ibuba @@ -86957,14 +86947,6 @@ 78 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_mo2e_incore_2eorb.F... -Compiling tce_mo2e_incore_2eorb_split.F... -Compiling tce_mo2e_hybrid_2eorb_split.F... -Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling tce_mo2e_2emet3.F... -Compiling tce_mo2e_2emet3_n5.F... -Compiling tce_mo2e_2emet4.F... -Compiling tce_mo2e_2emet4_n5.F... get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -87025,13 +87007,6 @@ 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' -Making all in diis -Compiling get_hash_block_ma.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -Compiling ccsd_energy_loc.F... -Compiling cc2_energy.F... tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -87082,9 +87057,73 @@ 471 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling ccsd_lambda.F... -Compiling ccsd_qr_beta.F... -Compiling ccsd_lr_alpha.F... +tce_mo2e_zones_4a_disk_ga_chop.F:580:72: + + 580 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop.F:84:34: + + 84 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +Compiling tce_create_y3.F... +Compiling tce_create_y4.F... +Compiling tce_clone_x1.F... +Compiling tce_clone_x3.F... +Compiling tce_clone_x2.F... +Compiling tce_clone_x4.F... +Compiling tce_clone_y1.F... +Compiling tce_clone_y2.F... +Compiling tce_clone_y3.F... +Compiling tce_clone_y4.F... +Compiling tce_t1_offset_new.F... +Compiling tce_t2_offset_new.F... +Compiling tce_t3_offset_new.F... +Compiling tce_x1_offset_new.F... +Compiling tce_x2_offset_new.F... +Compiling tce_t4_offset_new.F... +Compiling tce_x3_offset_new.F... +Compiling tce_x4_offset_new.F... +Compiling tce_y1_offset_new.F... +Compiling tce_y2_offset_new.F... +Compiling tce_y3_offset_new.F... +Compiling tce_y4_offset_new.F... +Compiling tce_ccsd_driver.F... +Compiling tce_ccsdt_driver.F... +Compiling tce_ccsd_perturbative.F... +Compiling tce_ccsdtq_driver.F... +Compiling tce_ccsd_lambda_perturbative.F... +Compiling tce_ccsd_lambda_driver.F... +Compiling tce_ccsdt_lambda_driver.F... +Compiling tce_ccsdtq_lambda_driver.F... +Compiling tce_ccsd_response_driver.F... +Compiling tce_ccsdt_response_driver.F... +Compiling tce_ccsdtq_response_driver.F... +Compiling tce_ccsd_symm_polar.F... +Compiling tce_ccsdt_symm_polar.F... +Compiling tce_ccsdtq_symm_polar.F... +Compiling tce_ccsd_lambda_response_driver.F... +Compiling tce_ccsd_asym_polar.F... +Compiling tce_ccsd_hyperpolar.F... +Compiling tce_ao2e_new.F... +Compiling tce_mo2e_new.F... +Compiling tce_tile_new.F... +Compiling tce_init_new.F... +Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... +Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... +Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... +Compiling tce_ao2e_disk.F... +Compiling tce_mo2e_disk.F... +Compiling tce_mo2e_disk_2eorb.F... +Compiling tce_mo2e_incore_2eorb.F... +Compiling tce_mo2e_incore_2eorb_split.F... +Compiling tce_mo2e_hybrid_2eorb_split.F... +Compiling tce_mo2e_offset_intorb_hybrid.F... +Compiling tce_mo2e_2emet3.F... +Compiling tce_mo2e_2emet3_n5.F... +Compiling tce_mo2e_2emet4.F... +Compiling tce_mo2e_2emet4_n5.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -87125,6 +87164,7 @@ 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) +Compiling get_hash_block_ma.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -87133,9 +87173,22 @@ 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 cc2_energy.F... +Compiling ccsd_energy_loc.F... +Compiling ccsd_lambda.F... +Compiling ccsd_lr_alpha.F... +Compiling ccsd_qr_beta.F... +Compiling tce_diis.F... Compiling tce_dgeev.F... +Compiling tce_diis_init.F... Compiling tce_schmidt.F... Compiling tensor_read_write.F... +Compiling tce_diis_switch.F... +Compiling tce_diis_act.F... +Compiling tce_diis_tidy.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +Compiling tce_mo2e_zones_4a_disk_ga_act.F... +Compiling tce_jacobi_t1.F... tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -87146,29 +87199,8 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^ note: 'maxwrk' was declared here -Compiling tce_diis_act.F... -tce_tile.F:357:72: - - 357 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile.F:68:23: - - 68 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here -tce_mo2e_zones_4a_disk_ga_chop.F:580:72: - - 580 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop.F:84:34: - - 84 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +Compiling tce_t2a_offset.F... +Compiling tce_x2a_offset.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -87177,6 +87209,7 @@ 129 | k = eaf_write(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_jacobi_t2.F... tensor_read_write.F:302:38: 275 | k = eaf_read(unitn, offset, max_ioprocs_r, @@ -87185,11 +87218,18 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_t2a_offset.F... -Compiling tce_x2a_offset.F... Compiling new_ga4ind_N5.F... Compiling new4ind_N5_osu.F... -Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +tce_init_new.F:602:10: + + 602 | if (rohf) nmo(2) = nmo(1) + | ^ +Warning: 'rohf' may be used uninitialized [-Wmaybe-uninitialized] +tce_init_new.F:42:18: + + 42 | logical rohf + | ^ +note: 'rohf' was declared here tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a @@ -87200,30 +87240,31 @@ 387 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +Compiling tce_jacobi_t3.F... +Compiling tce_jacobi_t4.F... +Compiling tce_jacobi_l1.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +Compiling tce_jacobi_l2.F... Compiling tce_eom_xguess.F... Compiling tce_eom_yguess.F... Compiling ma_transpose.F... -tce_init_new.F:602:10: - - 602 | if (rohf) nmo(2) = nmo(1) - | ^ -Warning: 'rohf' may be used uninitialized [-Wmaybe-uninitialized] -tce_init_new.F:42:18: - - 42 | logical rohf - | ^ -note: 'rohf' was declared here -tce_mo2e_2emet4.F:578:72: +Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_l4.F... +tce_mo2e_2emet3_n5.F:602:72: - 578 | key_end(i)=ibuba + 602 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4.F:82:34: +tce_mo2e_2emet3_n5.F:76:34: - 82 | integer imaxp12,istart,ibuba,sumx + 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_x4.F... tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -87244,16 +87285,18 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_2emet3_n5.F:602:72: - - 602 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3_n5.F:76:34: +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... +new_ga4ind_N5.F:2049:39: - 76 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here + 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, + | 1 +Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -87264,30 +87307,24 @@ 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -new_ga4ind_N5.F:2049:39: - - 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, - | 1 -Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -tce_mo2e_zones_4a_disk_ga_act.F:738:72: +tce_mo2e_2emet4.F:578:72: - 738 | key_end(i)=ibuba + 578 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_act.F:86:34: +tce_mo2e_2emet4.F:82:34: - 86 | integer imaxp12,istart,ibuba,sumx + 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: +tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: +tce_mo2e_zones_4a_disk_ga_act.F:86:34: - 91 | integer imaxp12,istart,ibuba,sumx + 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: @@ -87300,59 +87337,28 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: +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_hybrid_2eorb_split.F:262:11: - 261 | if(size_4af.le.size_max2) then + 262 | if(size_4af.le.size_max2) then | ^ Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:33: +tce_mo2e_hybrid_2eorb_split.F:102:33: - 101 | integer size_max1,size_max2,ip_max1,ip_max2 + 102 | integer size_max1,size_max2,ip_max1,ip_max2 | ^ note: 'size_max2' declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: +tce_mo2e_hybrid_2eorb_split.F:262:11: - 261 | if(size_4af.le.size_max2) then + 262 | if(size_4af.le.size_max2) then | ^ Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:41: +tce_mo2e_hybrid_2eorb_split.F:97:41: - 96 | integer key_4af,offset_4af,size_4af + 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -tce_mo2e_zones_4a_disk_ga_N5.F:700:72: - - 700 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_N5.F:86:34: - - 86 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -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_y4.F... -Compiling tce_jacobi_y3.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -87373,28 +87379,36 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -tce_mo2e_hybrid_2eorb_split.F:262:11: +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_hybrid_2eorb_split.F:102:33: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:33: - 102 | integer size_max1,size_max2,ip_max1,ip_max2 + 101 | integer size_max1,size_max2,ip_max1,ip_max2 | ^ note: 'size_max2' declared here -tce_mo2e_hybrid_2eorb_split.F:262:11: +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_hybrid_2eorb_split.F:97:41: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:41: - 97 | integer key_4af,offset_4af,size_4af + 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -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_chop_N5.F:738:72: + + 738 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: + + 91 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here 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 @@ -87404,7 +87418,16 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Making all in diis2 make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' +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[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' Compiling tce_diis2.F... Compiling tce_jacobi_tr1.F... @@ -87415,6 +87438,7 @@ Compiling tce_jacobi_lr2.F... Compiling tce_jacobi_lr3.F... Compiling tce_jacobi_lr4.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -87467,7 +87491,6 @@ Compiling zvec_x_c_b.F... Compiling ccsd_zvec.F... Compiling wdm_hh_mo_a.F... -Compiling wdm_hh_mo_b_a_a.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -87484,11 +87507,12 @@ 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling wdm_hh_mo_b_a_a.F... Compiling wdm_hh_mo_b_a_b.F... Compiling wdm_hh_mo_b_b_a.F... Compiling wdm_hh_mo_b_b_b.F... -Compiling wdm_hh_mo_c_a.F... Compiling wdm_hh_mo_c_b_a.F... +Compiling wdm_hh_mo_c_a.F... Compiling wdm_hh_mo_c_b_b.F... Compiling wdm_hh_mo_c_c_a.F... Compiling wdm_hh_mo_c_c_b.F... @@ -87523,42 +87547,42 @@ Compiling wdm_pp_mo_b_f.F... Compiling tce_grad_tidy.F... Compiling tce_ccsd_1prdm.F... -Compiling tce_dens_hhhp_offset.F... Compiling tce_dens_hhhh_offset.F... +Compiling tce_dens_hhhp_offset.F... Compiling tce_dens_hhpp_offset.F... Compiling tce_dens_hphh_offset.F... Compiling tce_dens_hphp_offset.F... -Compiling tce_dens_hppp_offset.F... Compiling tce_dens_pphh_offset.F... +Compiling tce_dens_hppp_offset.F... Compiling tce_dens_pphp_offset.F... Compiling tce_dens_pppp_offset.F... +Compiling tce_zvec_x1_offset.F... Compiling tce_2pdm_offset.F... Compiling put_2pdm_hhhh.F... -Compiling tce_zvec_x1_offset.F... -Compiling put_2pdm_hhpp.F... Compiling put_2pdm_hhhp.F... +Compiling put_2pdm_hhpp.F... Compiling put_2pdm_hphh.F... -Compiling put_2pdm_hppp.F... Compiling put_2pdm_hphp.F... -Compiling put_2pdm_pphp.F... +Compiling put_2pdm_hppp.F... Compiling put_2pdm_pphh.F... -Compiling tce_1pdm_offset.F... +Compiling put_2pdm_pphp.F... Compiling put_2pdm_pppp.F... +Compiling tce_1pdm_offset.F... Compiling put_1pdm_hh.F... Compiling put_1pdm_hp.F... Compiling put_1pdm_ph.F... Compiling put_1pdm_ph_2.F... Compiling put_1pdm_pp.F... -Compiling ao_tiles.F... Compiling put_1pwdm_hp.F... +Compiling ao_tiles.F... Compiling btrans1.F... Compiling ao_1prdm_write.F... Compiling tce_gradients_doit.F... Compiling tce_grad_force.F... Compiling tce_grad1.F... Compiling tce_grad2.F... -Compiling btrans2.F... Compiling sym_2pdm_ao.F... +Compiling btrans2.F... Compiling eomccsd_energy.F... Compiling eomccsd_left.F... Compiling eomccsd_gradients.F... @@ -87567,68 +87591,68 @@ Compiling tce_eomccsd_1prdm.F... Compiling eomccsd_2pdm_hhhh_mo.F... Compiling eomccsd_2pdm_hhhp_mo.F... +Compiling eomccsd_2pdm_hhpp_mo.F... Compiling eomccsd_2pdm_hphh_mo.F... Compiling eomccsd_2pdm_hphp_mo.F... -Compiling eomccsd_2pdm_hhpp_mo.F... -Compiling eomccsd_2pdm_pphh_mo.F... Compiling eomccsd_2pdm_hppp_mo.F... -Compiling eomccsd_2pdm_pppp_mo.F... Compiling eomccsd_2pdm_pphp_mo.F... -Compiling eomccsd_z1.F... -Compiling eomccsd_z2.F... -Compiling eomccsd_2pdm_pphh_zvec_mo.F... -Compiling eomccsd_1pdm_hp_mo.F... -Compiling eomccsd_1pdm_ph_mo.F... -eomccsd_energy.F:96:72: +Compiling eomccsd_2pdm_pphh_mo.F... +Compiling eomccsd_2pdm_pppp_mo.F... +eomccsd_left.F:96:72: 96 | cpu=cpu+util_cpusec() | ^ Warning: 'cpu' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_energy.F:26:26: +eomccsd_left.F:37:26: - 26 | double precision cpu, wall + 37 | double precision cpu, wall | ^ note: 'cpu' declared here -eomccsd_energy.F:97:72: +eomccsd_left.F:97:72: 97 | wall=wall+util_wallsec() | ^ Warning: 'wall' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_energy.F:26:32: +eomccsd_left.F:37:32: - 26 | double precision cpu, wall + 37 | double precision cpu, wall | ^ note: 'wall' declared here -tce_grad_force.F:202:63: - - 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 201 | $ ocdfit = .false. - 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -eomccsd_left.F:96:72: +eomccsd_energy.F:96:72: 96 | cpu=cpu+util_cpusec() | ^ Warning: 'cpu' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_left.F:37:26: +eomccsd_energy.F:26:26: - 37 | double precision cpu, wall + 26 | double precision cpu, wall | ^ note: 'cpu' declared here -eomccsd_left.F:97:72: +eomccsd_energy.F:97:72: 97 | wall=wall+util_wallsec() | ^ Warning: 'wall' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_left.F:37:32: +eomccsd_energy.F:26:32: - 37 | double precision cpu, wall + 26 | double precision cpu, wall | ^ note: 'wall' declared here -Compiling eomccsd_x1_grad.F... +Compiling eomccsd_z1.F... +Compiling eomccsd_z2.F... +tce_grad_force.F:202:63: + + 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 2 + 201 | $ ocdfit = .false. + 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling eomccsd_2pdm_pphh_zvec_mo.F... +Compiling eomccsd_1pdm_hp_mo.F... +Compiling eomccsd_1pdm_ph_mo.F... Compiling eomccsd_x2_grad.F... +Compiling eomccsd_x1_grad.F... Compiling tce_eom_xdiagon_grad.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/gradients' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/gradients' @@ -87737,8 +87761,8 @@ Compiling cr_ccsd_t_E.F... Compiling cr_ccsd_t_N.F... Compiling lr_ccsd_tq.F... -Compiling m2_dot_m1t1.F... Compiling cr_qcisd_t.F... +Compiling m2_dot_m1t1.F... Compiling ccsd_t_restart.F... Compiling ccsd_t_6dts.F... Compiling ccsd_t_singles_l_6dts.F... @@ -87751,14 +87775,14 @@ Compiling ccsd_t_pstat.F... Compiling ccsd_t_dot.F... Compiling ccsd_t_neword.F... -ccsd2_q.F:55:72: +ccsdt2_q.F:77:72: - 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) + 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsd2_q.F:32:21: +ccsdt2_q.F:42:21: - 32 | integer k_right,l_right + 42 | integer k_right,l_right | ^ note: 'k_right' declared here ccsd_t_restart.F:82:21: @@ -87777,16 +87801,26 @@ 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)). -ccsdt2_q.F:77:72: +ccsd2_q.F:55:72: - 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) + 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:42:21: +ccsd2_q.F:32:21: - 42 | integer k_right,l_right + 32 | integer k_right,l_right | ^ note: 'k_right' declared here +ccsdt2_q.F:83:72: + + 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) + | ^ +Warning: 'k_left' is used uninitialized [-Wuninitialized] +ccsdt2_q.F:43:20: + + 43 | integer k_left,l_left + | ^ +note: 'k_left' declared here ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -87807,16 +87841,6 @@ 36 | integer k_left,l_left | ^ note: 'k_left' declared here -ccsdt2_q.F:83:72: - - 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:43:20: - - 43 | integer k_left,l_left - | ^ -note: 'k_left' declared here ccsd2_q.F:58:72: 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -87859,11 +87883,11 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/cr-eomccsd_t' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/cr-eomccsd_t' Compiling c1_c1.F... -Compiling c2_c2.F... Compiling cr_eomccsd_t.F... +Compiling c2_c2.F... Compiling cr_eomccsd_t_gr.F... -Compiling t2t12.F... Compiling nr0.F... +Compiling t2t12.F... Compiling c1excit2.F... Compiling c2excit2.F... Compiling q3rexpt2.F... @@ -87890,8 +87914,8 @@ Compiling cr_eomccsd_t_n2_1_4.F... Compiling cr_eomccsd_t_n2_1_4_1.F... Compiling offset_cr_eomccsd_t_n2_1_4_1.F... -Compiling cr_eomccsd_t_n2_1_5.F... Compiling cr_eomccsd_t_n2_1_5_1.F... +Compiling cr_eomccsd_t_n2_1_5.F... Compiling offset_cr_eomccsd_t_n2_1_5_1.F... Compiling cr_eomccsd_t_n2_1_6.F... Compiling cr_eomccsd_t_n2_1_6_1.F... @@ -87900,6 +87924,12 @@ Compiling cr_eomccsd_t_n2_1_7_1.F... Compiling offset_cr_eomccsd_t_n2_1_7_1.F... Compiling cr_eomccsd_t_n2_1_7_2.F... +Compiling cr_eomccsd_t_n2_1_8.F... +Compiling cr_eomccsd_t_n2_1_8_1.F... +Compiling offset_cr_eomccsd_t_n2_1_8_1.F... +Compiling cr_eomccsd_t_n2_1_8_2.F... +Compiling cr_eomccsd_t_n2_1_9.F... +Compiling cr_eomccsd_t_n2_2.F... 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) @@ -87920,6 +87950,8 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here +Compiling cr_eomccsd_t_n2_2_1.F... +Compiling offset_cr_eomccsd_t_n2_2_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) @@ -87940,14 +87972,6 @@ 85 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling cr_eomccsd_t_n2_1_8.F... -Compiling cr_eomccsd_t_n2_1_8_1.F... -Compiling offset_cr_eomccsd_t_n2_1_8_1.F... -Compiling cr_eomccsd_t_n2_1_8_2.F... -Compiling cr_eomccsd_t_n2_1_9.F... -Compiling cr_eomccsd_t_n2_2.F... -Compiling cr_eomccsd_t_n2_2_1.F... -Compiling offset_cr_eomccsd_t_n2_2_1.F... Compiling cr_eomccsd_t_n2_2_1_1.F... Compiling offset_cr_eomccsd_t_n2_2_1_1.F... Compiling cr_eomccsd_t_n2_2_1_2.F... @@ -87968,8 +87992,8 @@ Compiling cr_eomccsd_t_n2_4_1.F... Compiling offset_cr_eomccsd_t_n2_4_1.F... Compiling cr_eomccsd_t_n2_4_1_1.F... -Compiling offset_cr_eomccsd_t_n2_4_1_1.F... Compiling cr_eomccsd_t_n2_4_1_2.F... +Compiling offset_cr_eomccsd_t_n2_4_1_1.F... Compiling cr_eomccsd_t_n2_4_1_2_1.F... Compiling offset_cr_eomccsd_t_n2_4_1_2_1.F... Compiling cr_eomccsd_t_n2_4_1_3.F... @@ -88001,8 +88025,8 @@ Compiling offset_cr_eomccsd_t_n2_5_3_1.F... Compiling cr_eomccsd_t_n2_5_3_2.F... Compiling cr_eomccsd_t_n2_5_4.F... -Compiling cr_eomccsd_t_n2_5_4_1.F... Compiling offset_cr_eomccsd_t_n2_5_4_1.F... +Compiling cr_eomccsd_t_n2_5_4_1.F... Compiling cr_eomccsd_t_n2_5_4_2.F... Compiling cr_eomccsd_t_n2_5_5.F... Compiling cr_eomccsd_t_n2_5_5_1.F... @@ -88025,44 +88049,44 @@ Compiling cr_ccsd_t_N_6dts.F... Compiling cr_ccsd_t_E_6dts.F... Compiling cr_eomccsd_t_6dts_d4d5_parallel.F... -cr_eomccsd_t_6dts_d4d5_parallel.F:276:72: +cr_eomccsd_t_6dts.F:280:72: - 276 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 280 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts_d4d5_parallel.F:91:21: +cr_eomccsd_t_6dts.F:95:21: - 91 | integer k_right,l_right !r0*M3(T1,T2) + 95 | integer k_right,l_right !r0*M3(T1,T2) | ^ note: 'k_right' declared here -cr_eomccsd_t_6dts_d4d5_parallel.F:290:72: +cr_eomccsd_t_6dts.F:294:72: - 290 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 294 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts_d4d5_parallel.F:93:20: +cr_eomccsd_t_6dts.F:97:20: - 93 | integer k_left,l_left + 97 | integer k_left,l_left | ^ note: 'k_left' declared here -cr_eomccsd_t_6dts.F:280:72: +cr_eomccsd_t_6dts_d4d5_parallel.F:276:72: - 280 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 276 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts.F:95:21: +cr_eomccsd_t_6dts_d4d5_parallel.F:91:21: - 95 | integer k_right,l_right !r0*M3(T1,T2) + 91 | integer k_right,l_right !r0*M3(T1,T2) | ^ note: 'k_right' declared here -cr_eomccsd_t_6dts.F:294:72: +cr_eomccsd_t_6dts_d4d5_parallel.F:290:72: - 294 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 290 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts.F:97:20: +cr_eomccsd_t_6dts_d4d5_parallel.F:93:20: - 97 | integer k_left,l_left + 93 | integer k_left,l_left | ^ note: 'k_left' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/cr-eomccsd_t' @@ -88143,124 +88167,124 @@ Compiling c2vt1_s.F... Compiling emb1.F... Compiling emb2.F... -emb2.F:295:72: +emb1.F:288:72: - 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:82:22: +emb1.F:80:22: - 82 | integer k_right1,l_right1 !r0*M3(T1,T2) + 80 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here -emb2.F:308:72: +emb1.F:303:72: - 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) + 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb2.F:83:22: +emb1.F:81:22: - 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here -emb2.F:317:72: +emb1.F:312:72: - 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb2.F:81:19: +emb1.F:79:19: - 81 | integer k_den,l_den + 79 | integer k_den,l_den | ^ note: 'k_den' declared here -emb2.F:313:72: +emb1.F:308:72: - 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:92:20: +emb1.F:89:20: - 92 | integer k_den0,l_den0 + 89 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -emb2.F:326:72: +emb1.F:321:72: - 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb2.F:129:20: +emb1.F:126:20: - 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here -emb2.F:341:72: +emb1.F:336:72: - 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb2.F:131:25: +emb1.F:128:25: - 131 | integer l_c1v,k_c1v + 128 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here -emb1.F:288:72: +emb2.F:295:72: - 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:80:22: +emb2.F:82:22: - 80 | integer k_right1,l_right1 !r0*M3(T1,T2) + 82 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here -emb1.F:303:72: +emb2.F:308:72: - 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb1.F:81:22: +emb2.F:83:22: - 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here -emb1.F:312:72: +emb2.F:317:72: - 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb1.F:79:19: +emb2.F:81:19: - 79 | integer k_den,l_den + 81 | integer k_den,l_den | ^ note: 'k_den' declared here -emb1.F:308:72: +emb2.F:313:72: - 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:89:20: +emb2.F:92:20: - 89 | integer k_den0,l_den0 + 92 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -emb1.F:321:72: +emb2.F:326:72: - 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb1.F:126:20: +emb2.F:129:20: - 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here -emb1.F:336:72: +emb2.F:341:72: - 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb1.F:128:25: +emb2.F:131:25: - 128 | integer l_c1v,k_c1v + 131 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/emb' @@ -88300,8 +88324,8 @@ Making all in lccsd make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/lccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/lccsd' -Compiling lccsd_e.F... Compiling lccsd_t1.F... +Compiling lccsd_e.F... Compiling lccsd_t2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/lccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/lccsd' @@ -88331,9 +88355,9 @@ Compiling cc3_t3.F... Compiling ccsdt1b_t3.F... Compiling ccsdt2_t3.F... -Compiling ccsdt3_t3.F... Compiling eomccsdt1_x3.F... Compiling eomcc3_x3.F... +Compiling ccsdt3_t3.F... Compiling eomccsdt3_x3.F... Compiling cc3_lambda3.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/cc3' @@ -88436,8 +88460,8 @@ Making all in cisdt make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/cisdt' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/cisdt' -Compiling cisdt_e.F... Compiling cisdt_c1.F... +Compiling cisdt_e.F... Compiling cisdt_c2.F... Compiling cisdt_c3.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/cisdt' @@ -88681,8 +88705,8 @@ Compiling OFFSET_ccsdt_t3_1_4_1.F... Compiling ccsdt_t3_1_4_2.F... Compiling ccsdt_t3_1_5.F... -Compiling OFFSET_ccsdt_t3_1_5_1.F... Compiling ccsdt_t3_1_5_1.F... +Compiling OFFSET_ccsdt_t3_1_5_1.F... Compiling ccsdt_t3_1_5_2.F... Compiling ccsdt_t3_1_6.F... Compiling ccsdt_t3_1_7.F... @@ -88701,8 +88725,8 @@ Compiling OFFSET_ccsdt_t3_3_1.F... Compiling ccsdt_t3_3_2.F... Compiling ccsdt_t3_3_2_1.F... -Compiling ccsdt_t3_3_2_2.F... Compiling OFFSET_ccsdt_t3_3_2_1.F... +Compiling ccsdt_t3_3_2_2.F... Compiling ccsdt_t3_3_3.F... Compiling ccsdt_t3_3_4.F... Compiling ccsdt_t3_4.F... @@ -88713,11 +88737,11 @@ Compiling ccsdt_t3_5.F... Compiling ccsdt_t3_5_1.F... Compiling OFFSET_ccsdt_t3_5_1.F... -Compiling ccsdt_t3_5_2.F... Compiling ccsdt_t3_5_2_1.F... +Compiling ccsdt_t3_5_2.F... Compiling OFFSET_ccsdt_t3_5_2_1.F... -Compiling ccsdt_t3_5_3.F... Compiling ccsdt_t3_5_2_2.F... +Compiling ccsdt_t3_5_3.F... Compiling ccsdt_t3_6.F... Compiling ccsdt_t3_6_1.F... Compiling OFFSET_ccsdt_t3_6_1.F... @@ -88741,43 +88765,43 @@ Compiling ccsdt_t3_8_2_2.F... Compiling ccsdt_t3_8_3.F... Compiling ccsdt_t3_8_3_1.F... -Compiling OFFSET_ccsdt_t3_8_3_1.F... Compiling ccsdt_t3_8_3_2.F... +Compiling OFFSET_ccsdt_t3_8_3_1.F... Compiling ccsdt_t3_8_4.F... Compiling ccsdt_t3_8_5.F... Compiling ccsdt_t3_8_5_1.F... Compiling OFFSET_ccsdt_t3_8_5_1.F... -Compiling ccsdt_t3_9.F... Compiling ccsdt_t3_9_1.F... +Compiling ccsdt_t3_9.F... Compiling OFFSET_ccsdt_t3_9_1.F... -Compiling ccsdt_t3a_1_1.F... Compiling ccsdt_t3a_1.F... +Compiling ccsdt_t3a_1_1.F... Compiling OFFSET_ccsdt_t3a_1_1.F... Compiling ccsdt_t3a_1_2.F... -Compiling OFFSET_ccsdt_t3a_1_2_1.F... Compiling ccsdt_t3a_1_2_1.F... +Compiling OFFSET_ccsdt_t3a_1_2_1.F... Compiling ccsdt_t3a_1_2_2.F... -Compiling ccsdt_t3a_1_2_2_1.F... Compiling OFFSET_ccsdt_t3a_1_2_2_1.F... -Compiling ccsdt_t3a_1_2_3.F... +Compiling ccsdt_t3a_1_2_2_1.F... Compiling ccsdt_t3a_1_2_2_2.F... +Compiling ccsdt_t3a_1_2_3.F... +Compiling ccsdt_t3a_1_3.F... Compiling ccsdt_t3a_1_3_1.F... Compiling OFFSET_ccsdt_t3a_1_3_1.F... -Compiling ccsdt_t3a_1_3.F... Compiling ccsdt_t3a_1_3_2.F... Compiling ccsdt_t3a_1_4.F... -Compiling OFFSET_ccsdt_t3a_1_4_1.F... Compiling ccsdt_t3a_1_4_1.F... +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 ccsdt_t3a_1_5.F... Compiling OFFSET_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... Compiling ccsdt_t3a_2.F... -Compiling OFFSET_ccsdt_t3a_2_1.F... Compiling ccsdt_t3a_2_1.F... +Compiling OFFSET_ccsdt_t3a_2_1.F... Compiling ccsdt_t3a_2_2.F... Compiling ccsdt_t3a_2_3.F... Compiling ccsdt_t3a_2_3_1.F... @@ -88790,18 +88814,18 @@ Compiling OFFSET_ccsdt_t3a_3_1.F... Compiling ccsdt_t3a_3_2.F... Compiling ccsdt_t3a_3_2_1.F... -Compiling OFFSET_ccsdt_t3a_3_2_1.F... Compiling ccsdt_t3a_3_2_2.F... +Compiling OFFSET_ccsdt_t3a_3_2_1.F... Compiling ccsdt_t3a_3_3.F... Compiling ccsdt_t3a_3_4.F... Compiling ccsdt_t3a_4.F... Compiling ccsdt_t3a_4_1.F... Compiling OFFSET_ccsdt_t3a_4_1.F... Compiling ccsdt_t3a_4_2.F... -Compiling ccsdt_t3a_4_3.F... +Compiling OFFSET_ccsdt_t3a_5_1.F... Compiling ccsdt_t3a_5.F... +Compiling ccsdt_t3a_4_3.F... Compiling ccsdt_t3a_5_1.F... -Compiling OFFSET_ccsdt_t3a_5_1.F... Compiling ccsdt_t3a_5_2.F... Compiling ccsdt_t3a_5_2_1.F... Compiling OFFSET_ccsdt_t3a_5_2_1.F... @@ -88814,31 +88838,31 @@ Compiling ccsdt_t3a_6_3.F... Compiling ccsdt_t3a_7.F... Compiling ccsdt_t3a_8.F... -Compiling OFFSET_ccsdt_t3a_8_1.F... Compiling ccsdt_t3a_8_1.F... -Compiling OFFSET_ccsdt_t3a_8_1_1.F... +Compiling OFFSET_ccsdt_t3a_8_1.F... Compiling ccsdt_t3a_8_1_1.F... -Compiling OFFSET_ccsdt_t3a_8_1_2_1.F... -Compiling ccsdt_t3a_8_1_2_1.F... +Compiling OFFSET_ccsdt_t3a_8_1_1.F... Compiling ccsdt_t3a_8_1_2.F... +Compiling ccsdt_t3a_8_1_2_1.F... +Compiling OFFSET_ccsdt_t3a_8_1_2_1.F... Compiling ccsdt_t3a_8_1_2_2.F... Compiling ccsdt_t3a_8_1_3.F... Compiling ccsdt_t3a_8_1_4.F... Compiling ccsdt_t3a_8_2.F... Compiling ccsdt_t3a_8_2_1.F... Compiling OFFSET_ccsdt_t3a_8_2_1.F... -Compiling ccsdt_t3a_8_3.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_4.F... Compiling ccsdt_t3a_8_3_2.F... +Compiling ccsdt_t3a_8_4.F... Compiling ccsdt_t3a_8_5.F... Compiling ccsdt_t3a_8_5_1.F... -Compiling OFFSET_ccsdt_t3a_8_5_1.F... Compiling ccsdt_t3a_9.F... -Compiling OFFSET_ccsdt_t3a_9_1.F... +Compiling OFFSET_ccsdt_t3a_8_5_1.F... Compiling ccsdt_t3a_9_1.F... +Compiling OFFSET_ccsdt_t3a_9_1.F... Compiling acolo.F... Compiling acolo_o.F... Compiling acolo_o_1p.F... @@ -88898,19 +88922,19 @@ Compiling ccsdt_lambda1_5_3_1.F... Compiling OFFSET_ccsdt_lambda1_5_3_1.F... Compiling ccsdt_lambda1_5_3_2.F... -Compiling ccsdt_lambda1_5_5.F... Compiling ccsdt_lambda1_5_4.F... Compiling ccsdt_lambda1_5_5_1.F... -Compiling ccsdt_lambda1_5_5_2.F... +Compiling ccsdt_lambda1_5_5.F... Compiling OFFSET_ccsdt_lambda1_5_5_1.F... +Compiling ccsdt_lambda1_5_5_2.F... Compiling ccsdt_lambda1_5_6.F... -Compiling OFFSET_ccsdt_lambda1_5_6_1.F... Compiling ccsdt_lambda1_5_6_1.F... +Compiling OFFSET_ccsdt_lambda1_5_6_1.F... Compiling ccsdt_lambda1_5_6_2.F... Compiling ccsdt_lambda1_5_7.F... Compiling ccsdt_lambda1_5_8.F... -Compiling ccsdt_lambda1_6_1.F... Compiling ccsdt_lambda1_6.F... +Compiling ccsdt_lambda1_6_1.F... Compiling OFFSET_ccsdt_lambda1_6_1.F... Compiling ccsdt_lambda1_6_2.F... Compiling ccsdt_lambda1_6_2_1.F... @@ -88926,57 +88950,57 @@ Compiling ccsdt_lambda1_6_3_2.F... Compiling ccsdt_lambda1_6_4.F... Compiling ccsdt_lambda1_6_4_1.F... -Compiling OFFSET_ccsdt_lambda1_6_4_1.F... Compiling ccsdt_lambda1_6_4_2.F... +Compiling OFFSET_ccsdt_lambda1_6_4_1.F... Compiling ccsdt_lambda1_6_5.F... Compiling ccsdt_lambda1_6_5_1.F... Compiling OFFSET_ccsdt_lambda1_6_5_1.F... -Compiling ccsdt_lambda1_6_5_2.F... Compiling ccsdt_lambda1_6_6.F... +Compiling ccsdt_lambda1_6_5_2.F... Compiling ccsdt_lambda1_6_7.F... Compiling ccsdt_lambda1_7.F... +Compiling ccsdt_lambda1_7_1.F... Compiling OFFSET_ccsdt_lambda1_7_1.F... Compiling ccsdt_lambda1_7_2.F... -Compiling ccsdt_lambda1_7_1.F... Compiling ccsdt_lambda1_8.F... -Compiling OFFSET_ccsdt_lambda1_8_1.F... Compiling ccsdt_lambda1_8_1.F... +Compiling OFFSET_ccsdt_lambda1_8_1.F... Compiling ccsdt_lambda1_8_2.F... Compiling ccsdt_lambda1_8_2_1.F... -Compiling ccsdt_lambda1_8_2_2.F... Compiling OFFSET_ccsdt_lambda1_8_2_1.F... -Compiling ccsdt_lambda1_8_2_2_1.F... +Compiling ccsdt_lambda1_8_2_2.F... Compiling OFFSET_ccsdt_lambda1_8_2_2_1.F... Compiling ccsdt_lambda1_8_2_2_2.F... +Compiling ccsdt_lambda1_8_2_2_1.F... Compiling ccsdt_lambda1_8_2_2_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_2_2_1.F... Compiling ccsdt_lambda1_8_2_2_2_2.F... Compiling ccsdt_lambda1_8_2_2_3.F... Compiling ccsdt_lambda1_8_2_3.F... Compiling ccsdt_lambda1_8_2_3_1.F... -Compiling ccsdt_lambda1_8_2_3_2.F... Compiling OFFSET_ccsdt_lambda1_8_2_3_1.F... +Compiling ccsdt_lambda1_8_2_3_2.F... Compiling ccsdt_lambda1_8_2_4.F... Compiling ccsdt_lambda1_8_2_5.F... Compiling ccsdt_lambda1_8_2_5_1.F... Compiling OFFSET_ccsdt_lambda1_8_2_5_1.F... -Compiling ccsdt_lambda1_8_3_1.F... Compiling ccsdt_lambda1_8_3.F... +Compiling ccsdt_lambda1_8_3_1.F... Compiling OFFSET_ccsdt_lambda1_8_3_1.F... Compiling ccsdt_lambda1_8_3_2.F... Compiling ccsdt_lambda1_8_4.F... Compiling ccsdt_lambda1_8_4_1.F... -Compiling ccsdt_lambda1_8_4_2.F... -Compiling ccsdt_lambda1_8_4_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_4_1.F... +Compiling ccsdt_lambda1_8_4_2_1.F... +Compiling ccsdt_lambda1_8_4_2.F... Compiling OFFSET_ccsdt_lambda1_8_4_2_1.F... Compiling ccsdt_lambda1_8_5.F... Compiling ccsdt_lambda1_8_5_1.F... Compiling OFFSET_ccsdt_lambda1_8_5_1.F... Compiling ccsdt_lambda1_8_5_2.F... Compiling ccsdt_lambda1_8_5_2_1.F... -Compiling ccsdt_lambda1_8_6.F... Compiling OFFSET_ccsdt_lambda1_8_5_2_1.F... +Compiling ccsdt_lambda1_8_6.F... Compiling ccsdt_lambda1_8_6_1.F... Compiling OFFSET_ccsdt_lambda1_8_6_1.F... Compiling ccsdt_lambda1_8_6_2.F... @@ -88989,8 +89013,8 @@ Compiling OFFSET_ccsdt_lambda1_8_7_1.F... Compiling ccsdt_lambda1_8_7_2.F... Compiling ccsdt_lambda1_8_7_3.F... -Compiling ccsdt_lambda1_8_8.F... Compiling ccsdt_lambda1_8_9.F... +Compiling ccsdt_lambda1_8_8.F... Compiling ccsdt_lambda1_8_9_1.F... Compiling OFFSET_ccsdt_lambda1_8_9_1.F... Compiling ccsdt_lambda1_8_9_2.F... @@ -89000,23 +89024,23 @@ Compiling ccsdt_lambda1_8_10_2.F... Compiling ccsdt_lambda1_8_11.F... Compiling ccsdt_lambda1_8_12.F... -Compiling OFFSET_ccsdt_lambda1_8_12_1.F... Compiling ccsdt_lambda1_8_12_1.F... +Compiling OFFSET_ccsdt_lambda1_8_12_1.F... Compiling ccsdt_lambda1_8_12_2.F... Compiling ccsdt_lambda1_8_12_3.F... +Compiling ccsdt_lambda1_8_13.F... Compiling ccsdt_lambda1_8_13_1.F... Compiling OFFSET_ccsdt_lambda1_8_13_1.F... -Compiling ccsdt_lambda1_8_13.F... -Compiling ccsdt_lambda1_8_13_3.F... Compiling ccsdt_lambda1_8_13_2.F... +Compiling ccsdt_lambda1_8_13_3.F... Compiling ccsdt_lambda1_8_14.F... Compiling ccsdt_lambda1_8_14_1.F... Compiling OFFSET_ccsdt_lambda1_8_14_1.F... Compiling ccsdt_lambda1_8_14_2.F... Compiling ccsdt_lambda1_9.F... Compiling ccsdt_lambda1_9_1.F... -Compiling OFFSET_ccsdt_lambda1_9_1.F... Compiling ccsdt_lambda1_9_2.F... +Compiling OFFSET_ccsdt_lambda1_9_1.F... Compiling ccsdt_lambda1_9_3.F... Compiling ccsdt_lambda1_9_4.F... Compiling ccsdt_lambda1_9_4_1.F... @@ -89038,8 +89062,8 @@ Compiling OFFSET_ccsdt_lambda1_10_1.F... Compiling ccsdt_lambda1_10_2.F... Compiling ccsdt_lambda1_10_3.F... -Compiling ccsdt_lambda1_11_1.F... Compiling ccsdt_lambda1_11.F... +Compiling ccsdt_lambda1_11_1.F... Compiling OFFSET_ccsdt_lambda1_11_1.F... Compiling ccsdt_lambda1_11_2.F... Compiling ccsdt_lambda1_11_3.F... @@ -89059,11 +89083,11 @@ Compiling ccsdt_lambda1_14_3.F... Compiling ccsdt_lambda1_14_3_1.F... Compiling OFFSET_ccsdt_lambda1_14_3_1.F... -Compiling ccsdt_lambda1_14_3_3.F... Compiling ccsdt_lambda1_14_3_2.F... +Compiling ccsdt_lambda1_14_3_3.F... Compiling ccsdt_lambda1_14_3_3_1.F... -Compiling OFFSET_ccsdt_lambda1_14_3_3_1.F... Compiling ccsdt_lambda1_14_3_3_2.F... +Compiling OFFSET_ccsdt_lambda1_14_3_3_1.F... Compiling ccsdt_lambda1_14_4.F... Compiling ccsdt_lambda1_14_4_1.F... Compiling OFFSET_ccsdt_lambda1_14_4_1.F... @@ -89073,8 +89097,8 @@ Compiling ccsdt_lambda1_14_5_2.F... Compiling ccsdt_lambda1_14_6.F... Compiling ccsdt_lambda1_14_6_1.F... -Compiling ccsdt_lambda1_14_7.F... Compiling OFFSET_ccsdt_lambda1_14_6_1.F... +Compiling ccsdt_lambda1_14_7.F... Compiling ccsdt_lambda1_14_7_1.F... Compiling OFFSET_ccsdt_lambda1_14_7_1.F... Compiling ccsdt_lambda1_14_8.F... @@ -89108,42 +89132,42 @@ Compiling ccsdt_lambda1_16_3_2.F... Compiling ccsdt_lambda1_16_4.F... Compiling ccsdt_lambda1_16_4_1.F... -Compiling ccsdt_lambda1_17.F... Compiling OFFSET_ccsdt_lambda1_16_4_1.F... +Compiling ccsdt_lambda1_17.F... Compiling ccsdt_lambda1_17_1.F... Compiling OFFSET_ccsdt_lambda1_17_1.F... Compiling ccsdt_lambda1_18.F... Compiling ccsdt_lambda1_18_1.F... Compiling OFFSET_ccsdt_lambda1_18_1.F... Compiling ccsdt_lambda1_18_1_1.F... -Compiling OFFSET_ccsdt_lambda1_18_1_1.F... -Compiling ccsdt_lambda1_18_1_2.F... Compiling ccsdt_lambda1_18_1_3.F... +Compiling ccsdt_lambda1_18_1_2.F... +Compiling OFFSET_ccsdt_lambda1_18_1_1.F... Compiling ccsdt_lambda1_18_1_4.F... Compiling ccsdt_lambda1_18_1_4_1.F... Compiling OFFSET_ccsdt_lambda1_18_1_4_1.F... -Compiling ccsdt_lambda1_18_2.F... Compiling ccsdt_lambda1_18_1_4_2.F... -Compiling OFFSET_ccsdt_lambda1_18_2_1.F... +Compiling ccsdt_lambda1_18_2.F... Compiling ccsdt_lambda1_18_2_1.F... +Compiling OFFSET_ccsdt_lambda1_18_2_1.F... Compiling ccsdt_lambda1_18_2_2.F... Compiling ccsdt_lambda1_18_3.F... -Compiling ccsdt_lambda1_18_3_1.F... Compiling OFFSET_ccsdt_lambda1_18_3_1.F... +Compiling ccsdt_lambda1_18_3_1.F... Compiling ccsdt_lambda1_18_3_2.F... -Compiling ccsdt_lambda1_18_5.F... Compiling ccsdt_lambda1_18_4.F... -Compiling ccsdt_lambda1_18_5_1.F... +Compiling ccsdt_lambda1_18_5.F... Compiling OFFSET_ccsdt_lambda1_18_5_1.F... +Compiling ccsdt_lambda1_18_5_1.F... Compiling ccsdt_lambda1_18_6.F... Compiling ccsdt_lambda1_18_6_1.F... Compiling OFFSET_ccsdt_lambda1_18_6_1.F... Compiling ccsdt_lambda1_18_6_1_1.F... Compiling OFFSET_ccsdt_lambda1_18_6_1_1.F... -Compiling ccsdt_lambda1_19_1.F... Compiling ccsdt_lambda1_19.F... -Compiling ccsdt_lambda1_20.F... +Compiling ccsdt_lambda1_19_1.F... Compiling OFFSET_ccsdt_lambda1_19_1.F... +Compiling ccsdt_lambda1_20.F... Compiling ccsdt_lambda1_20_1.F... Compiling OFFSET_ccsdt_lambda1_20_1.F... Compiling ccsdt_lambda1_20_1_1.F... @@ -89161,13 +89185,13 @@ 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_lambda2.F... Compiling ccsdt_lambda2_1.F... +Compiling ccsdt_lambda2.F... Compiling ccsdt_lambda2_2.F... Compiling ccsdt_lambda2_2_1.F... Compiling OFFSET_ccsdt_lambda2_2_1.F... -Compiling ccsdt_lambda2_3.F... Compiling ccsdt_lambda2_2_2.F... +Compiling ccsdt_lambda2_3.F... Compiling ccsdt_lambda2_3_1.F... Compiling OFFSET_ccsdt_lambda2_3_1.F... Compiling ccsdt_lambda2_3_2.F... @@ -89178,8 +89202,8 @@ Compiling ccsdt_lambda2_5_2.F... Compiling ccsdt_lambda2_5_2_1.F... Compiling OFFSET_ccsdt_lambda2_5_2_1.F... -Compiling ccsdt_lambda2_5_3.F... Compiling ccsdt_lambda2_5_2_2.F... +Compiling ccsdt_lambda2_5_3.F... Compiling ccsdt_lambda2_5_4.F... Compiling ccsdt_lambda2_6.F... Compiling ccsdt_lambda2_6_1.F... @@ -89187,8 +89211,8 @@ Compiling ccsdt_lambda2_6_2.F... Compiling ccsdt_lambda2_6_3.F... Compiling ccsdt_lambda2_6_4.F... -Compiling OFFSET_ccsdt_lambda2_6_4_1.F... Compiling ccsdt_lambda2_6_4_1.F... +Compiling OFFSET_ccsdt_lambda2_6_4_1.F... Compiling ccsdt_lambda2_7.F... Compiling ccsdt_lambda2_7_1.F... Compiling OFFSET_ccsdt_lambda2_7_1.F... @@ -89202,9 +89226,9 @@ Compiling OFFSET_ccsdt_lambda2_8_1.F... Compiling ccsdt_lambda2_8_2.F... Compiling ccsdt_lambda2_8_3.F... -Compiling ccsdt_lambda2_9.F... -Compiling ccsdt_lambda2_10.F... Compiling ccsdt_lambda2_10_1.F... +Compiling ccsdt_lambda2_10.F... +Compiling ccsdt_lambda2_9.F... Compiling OFFSET_ccsdt_lambda2_10_1.F... Compiling ccsdt_lambda2_10_2.F... Compiling ccsdt_lambda2_10_2_1.F... @@ -89238,8 +89262,8 @@ Compiling ccsdt_lambda2_11_2_2_1.F... Compiling OFFSET_ccsdt_lambda2_11_2_2_1.F... Compiling ccsdt_lambda2_11_2_2_2.F... -Compiling ccsdt_lambda2_11_2_3.F... Compiling ccsdt_lambda2_11_3.F... +Compiling ccsdt_lambda2_11_2_3.F... Compiling ccsdt_lambda2_11_3_1.F... Compiling OFFSET_ccsdt_lambda2_11_3_1.F... Compiling ccsdt_lambda2_11_3_2.F... @@ -89248,19 +89272,19 @@ Compiling OFFSET_ccsdt_lambda2_11_4_1.F... Compiling ccsdt_lambda2_11_4_2.F... Compiling ccsdt_lambda2_11_5.F... -Compiling OFFSET_ccsdt_lambda2_11_5_1.F... Compiling ccsdt_lambda2_11_5_1.F... Compiling ccsdt_lambda2_11_5_2.F... +Compiling OFFSET_ccsdt_lambda2_11_5_1.F... Compiling ccsdt_lambda2_11_6.F... Compiling ccsdt_lambda2_12.F... Compiling ccsdt_lambda2_11_7.F... Compiling ccsdt_lambda2_12_1.F... -Compiling ccsdt_lambda2_12_2.F... Compiling OFFSET_ccsdt_lambda2_12_1.F... -Compiling ccsdt_lambda2_12_3.F... +Compiling ccsdt_lambda2_12_2.F... Compiling ccsdt_lambda2_12_3_1.F... -Compiling ccsdt_lambda2_12_3_2.F... +Compiling ccsdt_lambda2_12_3.F... Compiling OFFSET_ccsdt_lambda2_12_3_1.F... +Compiling ccsdt_lambda2_12_3_2.F... Compiling ccsdt_lambda2_12_4.F... Compiling ccsdt_lambda2_12_5.F... Compiling ccsdt_lambda2_12_6.F... @@ -89278,10 +89302,10 @@ Compiling ccsdt_lambda2_14_1.F... Compiling OFFSET_ccsdt_lambda2_14_1.F... Compiling ccsdt_lambda2_14_2.F... -Compiling ccsdt_lambda2_15_1.F... Compiling ccsdt_lambda2_15.F... -Compiling ccsdt_lambda2_15_2.F... +Compiling ccsdt_lambda2_15_1.F... Compiling OFFSET_ccsdt_lambda2_15_1.F... +Compiling ccsdt_lambda2_15_2.F... Compiling ccsdt_lambda2_16.F... Compiling ccsdt_lambda2_16_1.F... Compiling OFFSET_ccsdt_lambda2_16_1.F... @@ -89289,16 +89313,16 @@ Compiling ccsdt_lambda2_17.F... Compiling ccsdt_lambda2_17_1.F... Compiling OFFSET_ccsdt_lambda2_17_1.F... -Compiling ccsdt_lambda2_18.F... Compiling ccsdt_lambda2_18_1.F... +Compiling ccsdt_lambda2_18.F... Compiling OFFSET_ccsdt_lambda2_18_1.F... Compiling ccsdt_lambda2_18_2.F... Compiling ccsdt_lambda2_19.F... -Compiling OFFSET_ccsdt_lambda2_19_1.F... Compiling ccsdt_lambda2_19_1.F... +Compiling OFFSET_ccsdt_lambda2_19_1.F... Compiling ccsdt_lambda2_19_2.F... -Compiling ccsdt_lambda2_19_3.F... Compiling ccsdt_lambda2_19_3_1.F... +Compiling ccsdt_lambda2_19_3.F... Compiling OFFSET_ccsdt_lambda2_19_3_1.F... Compiling ccsdt_lambda2_19_4.F... Compiling ccsdt_lambda2_19_4_1.F... @@ -89325,8 +89349,8 @@ Compiling ccsdt_lambda2_24.F... Compiling ccsdt_lambda2_24_1.F... Compiling OFFSET_ccsdt_lambda2_24_1.F... -Compiling ccsdt_lambda2_24_1_1.F... Compiling OFFSET_ccsdt_lambda2_24_1_1.F... +Compiling ccsdt_lambda2_24_1_1.F... Compiling ccsdt_lambda2_25.F... Compiling ccsdt_lambda2_25_1.F... Compiling OFFSET_ccsdt_lambda2_25_1.F... @@ -89396,8 +89420,8 @@ Compiling eomccsdt_density1_5_10.F... Compiling eomccsdt_density1_5_11_1.F... Compiling eomccsdt_density1_5_11.F... -Compiling eomccsdt_density1_5_12.F... Compiling eomccsdt_density1_5_12_1.F... +Compiling eomccsdt_density1_5_12.F... Compiling eomccsdt_density1_5_13_1_1.F... Compiling eomccsdt_density1_5_13_1.F... Compiling eomccsdt_density1_5_13.F... @@ -89463,8 +89487,8 @@ Compiling eomccsdt_x3a_all12.F... Compiling eomccsdt_x3a_all15.F... Compiling eomccsdt_x3a_all17.F... -Compiling eomccsdt_x3a_all6.F... Compiling eomccsdt_x3a_all3.F... +Compiling eomccsdt_x3a_all6.F... Compiling eomccsdt_x3a_all9.F... Compiling eomccsdt_x3a.F... Compiling eomccsdt_x3_all12.F... @@ -89483,8 +89507,8 @@ Compiling eomccsdt_y1_all9.F... Compiling eomccsdt_y1.F... Compiling eomccsdt_y2_all12.F... -Compiling eomccsdt_y2_all15.F... Compiling eomccsdt_y2_all18.F... +Compiling eomccsdt_y2_all15.F... Compiling eomccsdt_y2_all21.F... Compiling eomccsdt_y2_all24.F... Compiling eomccsdt_y2_all25.F... @@ -89547,8 +89571,8 @@ Compiling alpha_2_3_1_4_1.F... Compiling alpha_2_3_1_4.F... Compiling alpha_2_3_1.F... -Compiling alpha_2_3_2_2.F... Compiling alpha_2_3_2_1.F... +Compiling alpha_2_3_2_2.F... Compiling alpha_2_3_2_3_1.F... Compiling alpha_2_3_2_3.F... Compiling alpha_2_3_2_4_1.F... @@ -89584,8 +89608,8 @@ Compiling alpha_2_5_10_4_1.F... Compiling alpha_2_5_10_4.F... Compiling alpha_2_5_10_5_1.F... -Compiling alpha_2_5_10_5.F... Compiling alpha_2_5_10_6_1.F... +Compiling alpha_2_5_10_5.F... Compiling alpha_2_5_10_6.F... Compiling alpha_2_5_10_7_1.F... Compiling alpha_2_5_10_7.F... @@ -89612,8 +89636,8 @@ Compiling alpha_2_5_14_1.F... Compiling alpha_2_5_14_2_1.F... Compiling alpha_2_5_14_2.F... -Compiling alpha_2_5_1.F... Compiling alpha_2_5_14.F... +Compiling alpha_2_5_1.F... Compiling alpha_2_5_2_1.F... Compiling alpha_2_5_2.F... Compiling alpha_2_5_3_1.F... @@ -89689,8 +89713,8 @@ Compiling alpha_2_8_6_1.F... Compiling alpha_2_8_6_2_1.F... Compiling alpha_2_8_6_2.F... -Compiling alpha_2_8_6_3.F... Compiling alpha_2_8_6_3_1.F... +Compiling alpha_2_8_6_3.F... Compiling alpha_2_8_6_4_1.F... Compiling alpha_2_8_6_4.F... Compiling alpha_2_8_6.F... @@ -89792,8 +89816,8 @@ Compiling offset_alpha_2_8_4_1_2_1.F... Compiling offset_alpha_2_8_4_1.F... Compiling offset_alpha_2_8_4_2_1.F... -Compiling offset_alpha_2_8_4_3_2_1.F... Compiling offset_alpha_2_8_4_3_1.F... +Compiling offset_alpha_2_8_4_3_2_1.F... Compiling offset_alpha_2_8_4_4_1.F... Compiling offset_alpha_2_8_4_5_1_1.F... Compiling offset_alpha_2_8_4_5_1.F... @@ -89892,8 +89916,8 @@ 127 | if (.not.rtdb_put(rtdb,'mrcc:subsize',mt_int,1,isubsize)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' Compiling tce_mrcc_energy.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' Compiling tce_mrcc_readref.F... Compiling tce_mrcc_calcexcit.F... Compiling tce_mrcc_sortint.F... @@ -89915,16 +89939,6 @@ Compiling tce_mrcc_diis_init.F... Compiling tce_mrcc_heff.F... Compiling tce_mrcc_diis.F... -tce_subnxtask.F:85:72: - - 85 | end - | ^ -Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] -tce_subnxtask.F:1:32: - - 1 | integer function nxtasksub(nproc,ichunk,p_handle) - | ^ -note: '__result_nxtasksub' was declared here Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... Compiling tce_mrcc_gacp.F... @@ -89935,6 +89949,23 @@ Compiling tce_mrcc_c1.F... Compiling tce_mrcc_c1_offset.F... Compiling tce_mrcc_c2.F... +Compiling tce_mrcc_c2_offset.F... +Compiling tce_mrcc_mul_1.F... +Compiling tce_mrcc_mul_2.F... +Compiling tce_mrcc_diis_save.F... +Compiling tce_mrcc_diis_new.F... +Compiling tce_mrcc_create_cas1.F... +Compiling atpart_nalength_mrcc.F... +tce_subnxtask.F:85:72: + + 85 | end + | ^ +Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] +tce_subnxtask.F:1:32: + + 1 | integer function nxtasksub(nproc,ichunk,p_handle) + | ^ +note: '__result_nxtasksub' was declared here tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -89943,14 +89974,6 @@ 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_mrcc_c2_offset.F... -Compiling tce_mrcc_mul_1.F... -Compiling tce_mrcc_mul_2.F... -Compiling tce_mrcc_diis_save.F... -Compiling tce_mrcc_diis_new.F... -Compiling tce_mrcc_create_cas1.F... -Compiling atpart_nalength_mrcc.F... -Compiling new_ga4ind_N5uhf_mrcc_lm2.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -89972,6 +89995,11 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' +Making all in ccsd +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' +Compiling new_ga4ind_N5uhf_mrcc_lm2.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -90018,10 +90046,6 @@ 24 | integer id,ia,ib | ^ note: 'id' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' -Making all in ccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' tce_mrcc_tile.F:671:72: 671 | oatiles(1)=nblocks_a @@ -90115,24 +90139,24 @@ 33 | integer l_r4a,k_r4a | ^ note: 'k_r4a' declared here -tce_uss_offdiagonal_1.F:376:11: +tce_uss_offdiagonal_2.F:417:11: - 376 | if(ioff1.ne.ioff) then + 417 | if(ioff1.ne.ioff) then | ^ Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_1.F:38:35: +tce_uss_offdiagonal_2.F:42:35: - 38 | integer sizenew,ihashold,ioff,sizenew1,ioff1,ioff2 + 42 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 | ^ note: 'ioff' was declared here -tce_uss_offdiagonal_2.F:417:11: +tce_uss_offdiagonal_1.F:376:11: - 417 | if(ioff1.ne.ioff) then + 376 | if(ioff1.ne.ioff) then | ^ Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_2.F:42:35: +tce_uss_offdiagonal_1.F:38:35: - 42 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 + 38 | integer sizenew,ihashold,ioff,sizenew1,ioff1,ioff2 | ^ note: 'ioff' was declared here tce_uss_offdiagonal_3.F:462:11: @@ -90524,8 +90548,8 @@ Compiling dimqm_printAtoms.F... Compiling dimqm_addop.F... Compiling dimqm_lclfld.F... -Compiling seeded_qmr_real.F... Compiling qmr_seed_real.F... +Compiling seeded_qmr_real.F... Compiling seeded_qmr_real_augment.F... Compiling dimqm_tidy.F... Compiling qmr_seed_complex.F... @@ -90540,8 +90564,6 @@ Compiling dim_grid_quadv0a.F... Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... -Compiling dimqm_rohf.F... -Compiling dimqm_util.F... dimqm_input.F:159:55: 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -90550,6 +90572,13 @@ 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)) @@ -90558,14 +90587,6 @@ 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -dimqm_printAtomicDipoles.F:63:23: - - 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 2 -...... - 63 | $ elements)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). matvecReal.F:59:62: 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -90573,14 +90594,6 @@ 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling dimqm_addop_uhf.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)). dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -90615,38 +90628,6 @@ 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_printAtoms.F:39:59: - - 37 | $ elements)) - | 2 - 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) - 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). -seeded_qmr_real_augment.F:130:62: - - 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) - | 2 -...... - 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -seeded_qmr_real_augment.F:342:49: - - 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) - | 2 -...... - 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dimqm_prep.F:238:33: 235 | $ mt_int, 1, iexp)) @@ -90679,6 +90660,14 @@ 188 | $ mt_dbl, 1,sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dimqm_printAtoms.F:39:59: + + 37 | $ elements)) + | 2 + 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) + 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -90695,6 +90684,14 @@ 263 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +dimqm_printAtomicDipoles.F:63:23: + + 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) + | 2 +...... + 63 | $ elements)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). dimqm_broadcast.F:33:32: 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) @@ -90703,6 +90700,53 @@ 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)). +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)). +seeded_qmr_complex.F:128:37: + + 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) + | 2 +...... + 128 | $ mt_dcpl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/INTEGER(8)). +seeded_qmr_complex.F:155:34: + + 154 | call ga_brdcst(msg_dimqm, sinn, mdtob(2), 0) + | 2 + 155 | call ga_brdcst(msg_dimqm, cosn, mdtob(1), 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +seeded_qmr_complex.F:292:41: + + 163 | call ga_add(ONE_C, g_work(1), dtmp, g_work(5), g_work(1)) + | 2 +...... + 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +seeded_qmr_real_augment.F:130:62: + + 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) + | 2 +...... + 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +seeded_qmr_real_augment.F:342:49: + + 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) + | 2 +...... + 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). seeded_qmr_real.F:121:38: 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) @@ -90711,6 +90755,14 @@ 121 | $ mt_dbl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dimqm_lclfld.F:199:21: + + 81 | call ga_zero(g_dipel_i) + | 2 +...... + 199 | call ga_zero(g_dim_r) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -90767,45 +90819,9 @@ 599 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dimqm_util.F:73:57: - - 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 -...... - 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -seeded_qmr_complex.F:128:37: - - 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) - | 2 -...... - 128 | $ mt_dcpl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/INTEGER(8)). -seeded_qmr_complex.F:155:34: - - 154 | call ga_brdcst(msg_dimqm, sinn, mdtob(2), 0) - | 2 - 155 | call ga_brdcst(msg_dimqm, cosn, mdtob(1), 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -seeded_qmr_complex.F:292:41: - - 163 | call ga_add(ONE_C, g_work(1), dtmp, g_work(5), g_work(1)) - | 2 -...... - 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -dimqm_lclfld.F:199:21: - - 81 | call ga_zero(g_dipel_i) - | 2 -...... - 199 | call ga_zero(g_dim_r) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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)) @@ -90891,6 +90907,14 @@ 999 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dimqm_util.F:73:57: + + 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 +...... + 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/dimqm' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libdimqm.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libdimqm.a dimqm_input.o dimpar_input.o dimqm_prep.o dimqm_main.o dimqm_polarizability.o dimqm_f2d.o dimqm_iterative.o qmr_real.o qmr_complex.o matvecReal.o matvecComplex.o dimqm_EqmE.o t2.o pphilo.o dimqm_fldpot.o dimqm_EqmN.o dimqm_printAtomicDipoles.o dimqm_energy.o dimqm_printDipole.o dimqm_Dens2Dipoles.o dimqm_indDipoles.o dimqm_printAtoms.o dimqm_addop.o dimqm_lclfld.o seeded_qmr_real.o qmr_seed_real.o seeded_qmr_real_augment.o dimqm_tidy.o qmr_seed_complex.o seeded_qmr_complex.o dimqm_broadcast.o CubicSpline.o dim_fock_xc.o dim_getv.o dim_tabcd.o dim_eval_fnl.o dim_grid_quadv0.o dim_grid_quadv0a.o dim_grid_quadv0b.o dimqm_seeding.o dimqm_rohf.o dimqm_util.o dimqm_addop_uhf.o @@ -90943,8 +90967,8 @@ Compiling gw_input.F... Compiling gw_defaults.F... Compiling gw_init.F... -Compiling gw_finalize.F... Compiling gw_memory.F... +Compiling gw_finalize.F... Compiling gw_vxc.F... Compiling gw_donewton.F... Compiling gw_cdgw.F... @@ -91003,6 +91027,22 @@ 166 | if (.not. inp_i(nvqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +gw_analytic_graph.F:141:32: + + 128 | call ga_brdcst(1038,converged,logs,0) + | 2 +...... + 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +gw_cdgw_graph.F:200:32: + + 182 | call ga_brdcst(1038,lvars,2*logs,0) + | 2 +...... + 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_cdgw_newton.F:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -91018,14 +91058,6 @@ 173 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -gw_cdgw_graph.F:200:32: - - 182 | call ga_brdcst(1038,lvars,2*logs,0) - | 2 -...... - 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_analytic_newton.F:104:28: 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -91041,14 +91073,6 @@ 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)). gw_init.F:83:56: 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) @@ -91117,6 +91141,16 @@ 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)). +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) ) @@ -91137,16 +91171,6 @@ 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor | ^ note: 'dfactor.offset' was declared here -gw_cdgw_buildpi.F:298:20: - - 298 | elseif (dorfp) then - | ^ -Warning: 'dorfp' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_buildpi.F:40:22: - - 40 | logical ok,dorfp - | ^ -note: 'dorfp' was declared here gw_ri_init.F:188:72: 188 | offk = k_buf + offset*nij @@ -91188,9 +91212,9 @@ Compiling yscal.F... Compiling ycopy.F... Compiling ydot.F... +Compiling ygemm.F... Compiling ygemv.F... Compiling iyamax.F... -Compiling ygemm.F... Compiling ygesv.F... Compiling ygesvd.F... Compiling yaxpy.F... @@ -91198,10 +91222,10 @@ Compiling yposv.F... Compiling ysyev.F... Compiling ysyevd.F... -Compiling yger.F... Compiling yrot.F... -Compiling ylaset.F... +Compiling yger.F... Compiling yswap.F... +Compiling ylaset.F... Compiling ygebak.F... Compiling ygebal.F... Compiling ynrm2.F... @@ -91229,21 +91253,21 @@ Compiling ypftri.F... Compiling ytfsm.F... Compiling ygetrf.F... -Compiling ygetri.F... Compiling ygetrs.F... +Compiling ygetri.F... Compiling ifily.F... Compiling jscal.F... Compiling jaxpy.F... -Compiling jgemm.F... Compiling jheev.F... +Compiling jgemm.F... Compiling jcopy.F... Compiling jdotc.F... Compiling ijamax.F... Compiling jgesvd.F... Compiling jgeev.F... Compiling jgetrs.F... -Compiling jlacpy.F... Compiling jgetrf.F... +Compiling jlacpy.F... Compiling ysfrk.F... Compiling ysysv.F... Compiling ysytrf.F... @@ -91294,9 +91318,9 @@ Making all in md5 make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' make[3]: Nothing to be done for '/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a'. make[3]: Leaving 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' make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' @@ -94890,7 +94914,7 @@ 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.3124706 +Could not open file: tce_mrcc_sublock.F.431468 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 @@ -96024,12 +96048,12 @@ make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.3' dh_md5sums dh_builddeb -dpkg-deb: building package 'nwchem' in '../nwchem_7.2.3-10_all.deb'. -dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.2.3-10_amd64.deb'. dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.2.3-10_amd64.deb'. -dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.3-10_amd64.deb'. +dpkg-deb: building package 'nwchem' in '../nwchem_7.2.3-10_all.deb'. dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.3-10_amd64.deb'. dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-10_all.deb'. +dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.3-10_amd64.deb'. +dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.2.3-10_amd64.deb'. dpkg-genbuildinfo --build=binary -O../nwchem_7.2.3-10_amd64.buildinfo dpkg-genchanges --build=binary -O../nwchem_7.2.3-10_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -96037,12 +96061,14 @@ 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/1687586/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1687586/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/4141294 and its subdirectories -I: Current time: Sun Oct 4 14:26:27 -12 2026 -I: pbuilder-time-stamp: 1791167187 +I: removing directory /srv/workspace/pbuilder/1687586 and its subdirectories +I: Current time: Tue Sep 2 12:55:13 +14 2025 +I: pbuilder-time-stamp: 1756767313