Diff of the two buildlogs: -- --- b1/build.log 2025-04-19 03:01:39.723019309 +0000 +++ b2/build.log 2025-04-19 05:09:07.796315142 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Thu May 21 19:03:25 -12 2026 -I: pbuilder-time-stamp: 1779433405 +I: Current time: Sat Apr 19 17:01:43 +14 2025 +I: pbuilder-time-stamp: 1745031703 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -30,52 +30,84 @@ dpkg-source: info: applying 32bit_overflow_n2_ccsd_2824153.patch I: using fakeroot in build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/855861/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1234677/tmp/hooks/D01_modify_environment starting +debug: Running on ionos1-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 Apr 19 03:02 /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/1234677/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1234677/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='unstable' - 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=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='faedf8eec8d24d248a13f01deeead24f' - 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='855861' - PS1='# ' - PS2='> ' + INVOCATION_ID=bf226fe39167453d925669f9d6de44be + 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=1234677 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.5dxLzyDk/pbuilderrc_Ix7G --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.5dxLzyDk/b1 --logfile b1/build.log nwchem_7.2.3-8.dsc' - SUDO_GID='110' - SUDO_UID='105' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://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.5dxLzyDk/pbuilderrc_m63G --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.5dxLzyDk/b2 --logfile b2/build.log nwchem_7.2.3-8.dsc' + SUDO_GID=110 + SUDO_UID=105 + 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 6.12.12+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.12-1~bpo12+1 (2025-02-23) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-33-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.133-1 (2025-04-10) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Mar 4 2025 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/855861/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Mar 4 11:20 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/1234677/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -292,7 +324,7 @@ Get: 143 http://deb.debian.org/debian unstable/main amd64 python3.13-dev amd64 3.13.3-2 [508 kB] Get: 144 http://deb.debian.org/debian unstable/main amd64 python3-dev amd64 3.13.3-1 [26.1 kB] Get: 145 http://deb.debian.org/debian unstable/main amd64 libscalapack-mpich-dev amd64 2.2.2-1 [11.1 kB] -Fetched 134 MB in 6s (20.7 MB/s) +Fetched 134 MB in 2s (81.8 MB/s) Preconfiguring packages ... Selecting previously unselected package libpython3.13-minimal:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19840 files and directories currently installed.) @@ -766,8 +798,8 @@ Setting up tzdata (2025b-2) ... Current default time zone: 'Etc/UTC' -Local time is now: Fri May 22 07:06:19 UTC 2026. -Universal Time is now: Fri May 22 07:06:19 UTC 2026. +Local time is now: Sat Apr 19 03:02:59 UTC 2025. +Universal Time is now: Sat Apr 19 03:02:59 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20240727.1) ... @@ -917,7 +949,11 @@ fakeroot is already the newest version (1.37.1.1-1). 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_7.2.3-8_source.changes +I: user script /srv/workspace/pbuilder/1234677/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/1234677/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_7.2.3-8_source.changes dpkg-buildpackage: info: source package nwchem dpkg-buildpackage: info: source version 7.2.3-8 dpkg-buildpackage: info: source distribution unstable @@ -930,7 +966,7 @@ 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"" @@ -941,23 +977,23 @@ `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/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG +cat util_module_avail_F.end >> ../util/util_module_avail.F echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG -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 (\""$module"\")" >> ../util/util_module_avail.F ; \ - done echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h -cat util_module_avail_F.end >> ../util/util_module_avail.F echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG @@ -9096,7 +9132,7 @@ rm -f util/util_version.F rm -f mpi_include.txt ga_cppflags.txt ga_ldflags.txt ga_use_scalapack.txt oblas_ompcheck_done.txt make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src' -(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 42 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 40 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc' Making realclean in prog make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc/prog' @@ -9165,17 +9201,17 @@ export GA_INCLUDE_PATH=/usr; \ export LIBDIR=${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 @@ -9203,8 +9239,8 @@ echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h -cat util_module_avail_F.end >> ../util/util_module_avail.F echo The following subdirectories are built: >> NWCHEM_CONFIG +cat util_module_avail_F.end >> ../util/util_module_avail.F echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h @@ -9229,11 +9265,11 @@ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG @@ -9268,8 +9304,8 @@ test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 test -d /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64 Making libraries in include -test -d /build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64 make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/include' +test -d /build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64 ./util/util_nwchem_version.bash for dir in include basis geom inp input pstat rtdb task symmetry util peigs perfm bq cons NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol 64to32blas; do \ echo Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-openmpi/src/$dir ; \ @@ -10977,11 +11013,11 @@ Compiling pstat_term.F... Compiling pstat_alloc.F... Compiling pstat_on.F... -Compiling pstat_pr_all.F... Compiling pstat_off.F... -Compiling pstat_pr_det.F... +Compiling pstat_pr_all.F... Compiling pstat_free.F... Compiling pstat_pr_han.F... +Compiling pstat_pr_det.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/pstat' 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 pstat_init.o pstat_term.o pstat_alloc.o pstat_on.o pstat_off.o pstat_pr_all.o pstat_free.o pstat_pr_han.o pstat_pr_det.o @@ -10991,10 +11027,11 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/pstat' Making libraries in rtdb make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb' Making all in hdbm +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' Compiling rtdb_f2c.c... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' Compiling rtdb.c... Compiling rtdb_seq.c... Compiling context.c... @@ -11002,7 +11039,6 @@ context.c:135:13: warning: 'context_print' defined but not used [-Wunused-function] 135 | static void context_print() | ^~~~~~~~~~~~~ -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' rtdb_seq.c: In function 'ma_print': rtdb_seq.c:137:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 137 | nprint += fprintf(file, "%d ", ((Integer *) p)[i]); @@ -11052,12 +11088,12 @@ Compiling task_energy.F... Compiling task_gradient.F... Compiling task_optimize.F... -Compiling task_thermo.F... +Compiling task_freq.F... +Compiling task_hessian.F... Compiling task_dynamics.F... +Compiling task_thermo.F... Compiling task_et.F... Compiling task_save_state.F... -Compiling task_freq.F... -Compiling task_hessian.F... Compiling task.F... Compiling task_input.F... Compiling task_shell_input.F... @@ -11070,46 +11106,14 @@ Compiling task_ncc.F... Compiling task_rfcf.F... Compiling task_gwmol.F... -task_energy.F:284:59: - - 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 284 | if (.not.rtdb_get(rtdb,'dft:which_mp2',mt_int,1,which_mp2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_energy.F:68:57: - - 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_energy.F:151:57: - - 151 | if (.not. rtdb_put(rtdb, 'task:energy', mt_dbl, 1, energy)) - | 1 -...... - 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -task_energy.F:160:58: - - 160 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -...... - 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -task_energy.F:163:59: +task_thermo.F:80:61: - 163 | if (.not. rtdb_put(rtdb, 'task:walltime', mt_dbl, 1, wall)) - | 1 + 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) + 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.)) @@ -11118,20 +11122,28 @@ 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: +task_dntmc.F:77:61: - 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... - 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + 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_dntmc.F:77:61: +task_et.F:46:57: - 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) + | 2 +...... + 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_rfcf.F:117:61: + + 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... - 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_freq.F:131:58: @@ -11142,6 +11154,22 @@ 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_gwmol.F:82:53: + + 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 +...... + 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_gwmol.F:131:58: + + 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -11158,30 +11186,54 @@ 247 | if (.not.rtdb_put(rtdb,'xtb:verb',mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_thermo.F:80:61: +task_energy.F:284:59: - 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 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_gwmol.F:82:53: + 284 | if (.not.rtdb_get(rtdb,'dft:which_mp2',mt_int,1,which_mp2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_energy.F:68:57: - 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 + 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 ...... - 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_gwmol.F:131:58: + 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_energy.F:151:57: - 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 151 | if (.not. rtdb_put(rtdb, 'task:energy', mt_dbl, 1, energy)) + | 1 ...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) + 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +task_energy.F:160:58: + + 160 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +...... + 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +task_energy.F:163:59: + + 163 | if (.not. rtdb_put(rtdb, 'task:walltime', mt_dbl, 1, wall)) + | 1 +...... + 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +task.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_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) @@ -11198,21 +11250,21 @@ 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.F:180:50: +task_num_grad.F:285:52: - 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) - | 1 + 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) + | 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)). -task_et.F:46:57: + 285 | if (.not. rtdb_get(rtdb, ename, mt_dbl, 1, eref)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_num_grad.F:506:58: - 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) - | 2 + 467 | if (.not. rtdb_put(rtdb, gname, mt_dbl, natoms3, dbl_mb(k_grad))) + | 2 ...... - 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) - | 1 + 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_gradient.F:560:50: @@ -11230,22 +11282,6 @@ 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_num_grad.F:285:52: - - 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) - | 2 -...... - 285 | if (.not. rtdb_get(rtdb, ename, mt_dbl, 1, eref)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_num_grad.F:506:58: - - 467 | if (.not. rtdb_put(rtdb, gname, mt_dbl, natoms3, dbl_mb(k_grad))) - | 2 -...... - 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_optimize.F:160:63: 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11304,11 +11340,11 @@ Making libraries in symmetry make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/symmetry' Compiling dosymops.F... -Compiling gensym_extra.F... Compiling gensym.f... +Compiling gensym_extra.F... Compiling sym_vec_sym.F... -Compiling mprint.f... Compiling ludcmp.F... +Compiling mprint.f... Compiling opprint.f... Compiling sym_put_geom.F... Compiling spgen.F... @@ -11321,11 +11357,11 @@ Compiling sym_cent_map.F... Compiling sym_num_ops.F... Compiling sym_ops_get.F... -Compiling sym_op_get.F... Compiling sym_pr_all.F... +Compiling sym_op_get.F... Compiling sym_geom_prj.F... -Compiling sym_op_cname.F... Compiling cross_prod.F... +Compiling sym_op_cname.F... Compiling sym_pr_ops.F... Compiling deter3.F... Compiling sym_op_clsfy.F... @@ -11336,6 +11372,13 @@ Compiling sym_pr_ctab.F... Compiling sym_inv_op.F... Compiling sym_mo_adapt.F... +Compiling sym_g_sym.F... +Compiling wrcell.F... +Compiling dctr.f... +Compiling sym_irrepname.F... +Compiling sym_abelian.F... +Compiling sym_mol.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/symmetry' gensym_extra.F:59:10: 59 | if (lgth.gt.0) then @@ -11346,13 +11389,6 @@ 32 | integer iop,lgth,unitf,print_level,i,j | ^ note: 'lgth' was declared here -Compiling sym_g_sym.F... -Compiling wrcell.F... -Compiling dctr.f... -Compiling sym_irrepname.F... -Compiling sym_abelian.F... -Compiling sym_mol.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/symmetry' sym_mo_adapt.F:324:30: 323 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -11382,22 +11418,22 @@ Compiling util_flush.F... Compiling util_sgroup.F... Compiling util_host.c... -Compiling input_echo.F... Compiling util_date.c... +Compiling input_echo.F... Compiling util_transpose.F... Compiling ga_iter_diag.F... -Compiling nga_idamax.F... Compiling ga_maxelt.F... +Compiling nga_idamax.F... Compiling ga_pcg_min.F... Compiling line_search.F... Compiling ga_orth_vec.F... +Compiling ga_ran_fill.F... Compiling ga_mix.F... Compiling ga_list.F... -Compiling ga_ran_fill.F... -Compiling ga_screen.F... Compiling ga_it_proj.F... -Compiling fortchar.c... +Compiling ga_screen.F... Compiling ga_get_diag.F... +Compiling fortchar.c... Compiling seq_output.F... Compiling ga_mat2col.F... Compiling util_ch_brd.F... @@ -11406,12 +11442,17 @@ 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... -cp util_v_stub.F util_version.F Compiling util_nwchem_version.F... Compiling util_ga_version.F... Compiling util_nwchem_paper.F... +Compiling util_nwchem_srcdir.F... +Compiling 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) @@ -11420,7 +11461,6 @@ 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -Compiling util_nwchem_srcdir.F... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -11429,21 +11469,12 @@ 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 mk_fit_xf.F... -Compiling int_2c_ga.F... -Compiling ma_solve.F... Compiling ga_local_mdot.F... -Compiling utilc_nwchem_srcdir.c... Compiling util_cpusec.F... Compiling util_wallsec.F... Compiling gather.f... Compiling scatter.f... Compiling ga_trace_dg.F... -Compiling lcopy.f... -Compiling util_file_name.F... -Compiling util_legal.F... -Compiling util_speak.c... -Compiling util_io_unit.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -11452,13 +11483,10 @@ 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_rtdb_speak.F... -Compiling util_file_copy.c... -Compiling util_file_unlink.c... -Compiling util_system.c... -Compiling util_rtdb_state.F... -Compiling util_sleep.c... -Compiling ecce_print.c... +Compiling lcopy.f... +Compiling util_legal.F... +Compiling util_file_name.F... +Compiling util_io_unit.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'); @@ -11466,25 +11494,26 @@ fortchar.c:106:10: note: while referencing 'cstring' 106 | char cstring[FC_MAXLEN]; | ^~~~~~~ +Compiling util_speak.c... +Compiling util_rtdb_speak.F... +Compiling util_file_copy.c... +Compiling util_file_unlink.c... +Compiling util_system.c... +Compiling util_sleep.c... +Compiling util_rtdb_state.F... +Compiling ecce_print.c... +Compiling util_random.F... Compiling util_job.F... Compiling util_getenv.F... -Compiling util_random.F... Compiling util_getarg.F... Compiling util_nwchemrc.F... Compiling util_md.F... Compiling util_md_c.c... Compiling util_md_sockets.c... Compiling dgewr.F... +Compiling atoi.F... Compiling indint.F... Compiling util_wall_remain.c... -Compiling atoi.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 ga_normf.F... Compiling corr_mk_ref.F... Compiling nw_inp_from_file.F... @@ -11495,20 +11524,10 @@ 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 util_ascii_plot.F... Compiling ga_lkain_ext.F... -Compiling freeze_input.F... -Compiling ma_print.F... -Compiling ga_extra.F... -Compiling util_test.F... -Compiling util_ga_test.F... -Compiling util_ndim_test.F... -Compiling util.c... -Compiling util_patch_test.F... -Compiling util_perf_test.F... -Compiling util_test_lu.F... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) @@ -11517,14 +11536,28 @@ 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)). +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; + | ^~~~~~ +Compiling ma_print.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 freeze_input.F... +Compiling ga_extra.F... +Compiling util_test.F... +Compiling util_ga_test.F... +Compiling util.c... +Compiling util_patch_test.F... +Compiling util_ndim_test.F... +Compiling util_perf_test.F... +Compiling util_test_lu.F... Compiling util_test_eig.F... Compiling util_dra_test.F... Compiling util_eaf_test.F... Compiling util_sf_test.F... Compiling ga_lkain_2cpl3.F... -Compiling util_io.F... -Compiling util_xyz.F... -Compiling util_ma.F... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -11533,10 +11566,7 @@ 122 | call ecce_print1(csym, mt_int, sym, nmo) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_mpinap.c... -Compiling ga_lkain_2cpl3_ext.F... -Compiling util_dgeev.F... -Compiling util_nwsort.F... +Compiling util_io.F... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -11545,19 +11575,15 @@ 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_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... -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_units.F... -Compiling util_align.F... -Compiling util_intrsc2008.F... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -11566,6 +11592,19 @@ 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... +./util_scalapack_info.bash +Compiling util_fadvise.c... +Compiling ga_conjg.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)). corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -11574,17 +11613,7 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -./util_scalapack_info.bash -Compiling util_fadvise.c... Compiling nwmolden.F... -Compiling ga_conjg.F... -Compiling ao_1prdm_read.F... -Compiling util_strips.F... -Compiling ao_1prdm_write.F... -Compiling util_poltensor.F... -Compiling util_mygop.F... -Compiling util_isnan.c... -Compiling util_blasthreads.F... util_sgroup.F:168:54: 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) @@ -11593,6 +11622,21 @@ 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 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... util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) @@ -11617,10 +11661,40 @@ 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_gpu_affinity.F... -Compiling util_scalapack.F... -Compiling util_norm2.F... -Compiling util_dpofa.F... +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_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) +Compiling linux_printaff.c... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -11645,6 +11719,7 @@ 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)). +Compiling linux_setfpucw.c... util_eaf_test.F:387:37: 220 | $ buf2(1), buf_sz)) @@ -11653,18 +11728,7 @@ 387 | ierr = eaf_read(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling util_dgedi.F... -Compiling linux_cpu.c... -Compiling linux_shift.F... -Compiling linux_random.c... -Compiling linux_printaff.c... -Compiling erfc.c... -Compiling linux_setfpucw.c... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' Making all in md5 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' -Compiling util_version.F... -Compiling util_scalapack_info.F... ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -11689,38 +11753,7 @@ 1275 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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) +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' ga_lkain_2cpl3.F:1301:22: 347 | if (odebug) call ga_print(g_a) @@ -11729,6 +11762,9 @@ 1301 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -11803,6 +11839,78 @@ 602 | logical debug1 | ^ note: 'debug1' was declared here +util_ga_test.F:1198:35: + + 1198 | call ga_get(g_a, 1, n, 1, n, b, n) + | 1 +...... + 1560 | call ga_get(g_a, 1, n, 1, n, b, n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +util_ga_test.F:1232:52: + + 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) + | 1 +...... + 1594 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +util_ga_test.F:891:52: + + 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 1 +...... + 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:891:68: + + 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 1 +...... + 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:975:25: + + 975 | call ga_scale(g_a, factor) + | 1 +...... + 1818 | call ga_scale(g_a, 0.123) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1012:29: + + 1012 | call ga_gather(g_a, v, iv, jv, m) + | 1 +...... + 1870 | call ga_gather(g_a, v, iv, jv, m) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1044:30: + + 1044 | call ga_scatter(g_a, v, iv, jv, m) + | 1 +...... + 1903 | call ga_scatter(g_a, v, iv, jv, m) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1078:18: + + 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) + | 1 +...... + 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1078:38: + + 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) + | 1 +...... + 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) @@ -11899,85 +12007,54 @@ 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)). -util_ga_test.F:1198:35: - - 1198 | call ga_get(g_a, 1, n, 1, n, b, n) - | 1 -...... - 1560 | call ga_get(g_a, 1, n, 1, n, b, n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -util_ga_test.F:1232:52: - - 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 1 -...... - 1594 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -util_ga_test.F:891:52: - - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 -...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:891:68: - - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 -...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:975:25: - - 975 | call ga_scale(g_a, factor) - | 1 -...... - 1818 | call ga_scale(g_a, 0.123) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1012:29: - - 1012 | call ga_gather(g_a, v, iv, jv, m) - | 1 -...... - 1870 | call ga_gather(g_a, v, iv, jv, m) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1044:30: - - 1044 | call ga_scatter(g_a, v, iv, jv, m) - | 1 -...... - 1903 | call ga_scatter(g_a, v, iv, jv, m) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1078:18: - - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 -...... - 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1078:38: - - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 -...... - 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -Compiling md5.c... Compiling md5wrap.c... +Compiling md5.c... md5wrap.c:116:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] 116 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) | ^~~~~~~~~~~~~~~~~~~~~~ /build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include > dependencies make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o md5.o +Compiling ga_matpow.F... +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 ga_it_orth.F... +Compiling ga_orthog.F... +Compiling idamin.f... +Compiling util_jacobi.F... +Compiling util_rsg.f... +Compiling stpr_sjacobi.F... +Compiling util_memcpy.c... +Compiling ga_accback.c... +Compiling ga_asymmetr.c... +Compiling util_gnxtval.c... +Compiling nxtask.F... +Compiling util_mirror.F... +Compiling ga_copy_dz.F... +Compiling dgami.f... +Compiling util_eri_cholesky.F... +Compiling util_test_cholesky.F... +Compiling util_sillysort.F... +Compiling util_talker.c... +Compiling icopy.f... +Compiling dsum.f... +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 dgefa.f... +Compiling zsum.f... ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -12028,66 +12105,10 @@ 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-openmpi/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o md5.o -Compiling ga_matpow.F... -Compiling util_pack.F... -Compiling dabssum.F... -Compiling dfill.F... -Compiling dabsmax.F... -echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a -Compiling ifill.f... -Compiling mabyte_fill.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' -Compiling zfill.f... -Compiling ga_it_lsolve.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' -Compiling ga_it_orth.F... -Compiling ga_orthog.F... -Compiling idamin.f... -Compiling util_jacobi.F... -Compiling util_rsg.f... -Compiling stpr_sjacobi.F... -Compiling util_memcpy.c... -Compiling ga_accback.c... -Compiling util_gnxtval.c... -Compiling nxtask.F... -Compiling ga_asymmetr.c... -Compiling ga_copy_dz.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_mirror.F... -Compiling dgami.f... -Compiling util_eri_cholesky.F... -Compiling util_test_cholesky.F... -Compiling util_sillysort.F... -Compiling icopy.f... -Compiling util_talker.c... -Compiling dsum.f... -Compiling dgefa.f... -Compiling zsum.f... -nxtask.F:125:72: - - 125 | end - | ^ -Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -nxtask.F:36:30: - - 36 | integer function nxtask0(nproc, ichunk, skipfirst) - | ^ -note: '__result_nxtask0' was declared here util_talker.c: In function 'util_talker_': util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] 23 | int sock = 0, valread; | ^~~~~~~ -nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -12098,6 +12119,20 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^ note: 'rnorm_prev' was declared here +echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a +/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a +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 +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' util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -12106,6 +12141,7 @@ 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] dgami.f:351:72: 351 | DCSEVL = 0.5D0*(B0-B2) @@ -12177,77 +12213,39 @@ Compiling clustrxx4.c... Compiling pstein4.c... Compiling pstein5.c... +Compiling peigs_dlasq1.c... Compiling b_ortho.c... -Compiling chol_bcst.c... Compiling choleski9.c... -Compiling peigs_dlasq1.c... +Compiling chol_bcst.c... Compiling ci_entry.c... Compiling conjug22.c... Compiling de_sym.c... -Compiling exit.c... Compiling exit2.c... +Compiling exit.c... Compiling forLL.c... Compiling forLU.c... Compiling gmax.c... Compiling inverse.c... Compiling lu_mxm2.c... -Compiling mapdif.c... Compiling mapdif1.c... +Compiling mapdif.c... Compiling matmax.c... Compiling mdif2b.c... Compiling mdiff1.c... -chol_bcst.c: In function 'chol_pipe_bcast': Compiling mdiff2.c... Compiling memreq.c... Compiling memreq_f.c... -chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 97 | Integer *junk, k, isize; - | ^~~~~ Compiling mgs5.c... Compiling mxm25.c... Compiling mxm5x.c... Compiling mxm88.c... Compiling mxm_ll1.c... -b_ortho.c: In function 'b_ortho': -mgscs.c: In function 'mgscs': Compiling onenorm.c... -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} -clustrxx5.c: In function 'clustrinv5_': -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 +Compiling ortho.c... +Compiling pdspev_c.c... +Compiling pdspevx.c... +Compiling pdspgv_c.c... +Compiling pdspgvx.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); @@ -12255,23 +12253,12 @@ | | | | 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:145:37: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 145 | printf("PeIGS: ci_entry_ :node %d : i < j \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -choleski9.c: In function 'sub_chol0': -choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~ -choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~~~ ci_entry.c: In function 'ci_entry_': ci_entry.c: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); @@ -12279,94 +12266,46 @@ | | | | int Integer {aka long int} | %ld -Compiling ortho.c... -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; - | ^~~~ -clustrxx4.c: In function 'clustrinv4_': -clustrfix.c: In function 'clustrfix_': 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 +de_sym.c: In function 'un_load': ci_entry.c: In function 'ci_size_': -pscale.c: In function 'pscale_': -pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~~~ -pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~ -pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~ -pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~~~~ -Compiling pdspev_c.c... +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:321:20: 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 -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 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 -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 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_()); | ~^ ~~~~~~~~~ | | | | 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 ci_entry.c:335:37: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 335 | printf(" Peigs: ci_size_ node %d : Mapping problem\n", *me); | ~^ ~~~ | | | | 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 +chol_bcst.c: In function 'chol_pipe_bcast': ci_entry.c: In function 'fil_mapvec_': -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; - | ^~~~ +chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 97 | Integer *junk, k, isize; + | ^~~~~ 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_()); | ~^ ~~~~~~~~~ @@ -12385,20 +12324,6 @@ | | | | int Integer {aka long int} | %ld -clustrfix.c: At top level: -Compiling pdspevx.c... -clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 84 | DoublePrecision eps; - | ^~~ -clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~ -clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~~~ -clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] - 62 | static Integer clustr_check(c1, cn, imin, imax) - | ^~~~~~~~~~~~ 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); | ~^ ~~~ @@ -12429,16 +12354,43 @@ | | | | int Integer {aka long int} | %ld +b_ortho.c: In function 'b_ortho': 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 -Compiling pdspgvx.c... -Compiling pdspgv_c.c... -mapdif1.c: In function 'mapdif1_': -Compiling peigs_cmod.f... +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); | ~^ ~~~ @@ -12463,19 +12415,103 @@ | | | | 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: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); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -Compiling pdsptri.c... 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 +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: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 +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 ) { + | ^~ +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 +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); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +memreq.c:197:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 197 | fprintf(stderr, " me = %d error in mapZ in memreq.c \n",me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +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 +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; + | ^~~~ +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:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~~~ +pscale.c: In function 'pscale_': +choleski9.c: In function 'sub_chol0': +pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~~~ +choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~ +pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~ +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, + | ^~~~~ +choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~~~ 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", @@ -12497,28 +12533,33 @@ | ~~~~~~ | | | 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 -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 ) { - | ^~ -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 +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; + | ^~~~~~~~~ +memreq.c:105:21: warning: variable 'ptr_tred2' set but not used [-Wunused-but-set-variable] + 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; + | ^~~~~~~~~ +memreq.c:104:30: warning: variable 'ptr_clustrinv' set but not used [-Wunused-but-set-variable] + 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, + | ^~~~~~~~~~~~~ +memreq.c:104:21: warning: variable 'ptr_mgs' set but not used [-Wunused-but-set-variable] + 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, + | ^~~~~~~ +memreq.c:103:58: warning: variable 'ptr_inv_it' set but not used [-Wunused-but-set-variable] + 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, + | ^~~~~~~~~~ +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, + | ^~~~~~~~~~~ +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, + | ^~~~~~~~~~ +memreq.c:103:21: warning: variable 'ptr_dstebz' set but not used [-Wunused-but-set-variable] + 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, + | ^~~~~~~~~~ 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", | ~^ @@ -12529,6 +12570,9 @@ | ~~ | | | Integer {aka long int} +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, + | ^~~~~~~~~ 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", | ~^ @@ -12539,7 +12583,6 @@ | ~~~~~~ | | | Integer {aka long int} -exit.c: In function 'g_exit_': 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 ); @@ -12547,9 +12590,6 @@ | | | | int Integer {aka long int} | %ld -mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 79 | Integer me; - | ^~ 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); | ~^ ~~ @@ -12565,6 +12605,19 @@ peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 12 | Integer i, j, iii, me, nproc; | ^~~~~ +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 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", | ~^ @@ -12575,30 +12628,6 @@ | ~~ | | | Integer {aka long int} -peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] - 39 | fflush(file); - | ^~~~~~~~~~~~ -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 -peigs_dlasq1.c:38:5: note: call to 'fclose' here - 38 | fclose(file); - | ^~~~~~~~~~~~ -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 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", | ~^ @@ -12609,18 +12638,6 @@ | ~~~~~ | | | Integer {aka long int} -exit.c:164:41: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit.c:164:51: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld pstein5.c: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", | ~^ @@ -12631,95 +12648,40 @@ | ~~~~~~~ | | | 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; - | ^~ +mgscs.c: In function 'mgscs': +peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] + 39 | fflush(file); + | ^~~~~~~~~~~~ +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:38:5: note: call to 'fclose' here + 38 | fclose(file); + | ^~~~~~~~~~~~ +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 conjug22.c: In function 'lsl_conjugation2': +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:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; | ^~~~ +ortho.c: In function 'ortho': 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: 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); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -memreq.c:197:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 197 | fprintf(stderr, " me = %d error in mapZ in memreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -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; - | ^~~~~~ -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; - | ^~~~~~~~~ -memreq.c:105:21: warning: variable 'ptr_tred2' set but not used [-Wunused-but-set-variable] - 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; - | ^~~~~~~~~ -memreq.c:104:30: warning: variable 'ptr_clustrinv' set but not used [-Wunused-but-set-variable] - 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, - | ^~~~~~~~~~~~~ -memreq.c:104:21: warning: variable 'ptr_mgs' set but not used [-Wunused-but-set-variable] - 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, - | ^~~~~~~ -memreq.c:103:58: warning: variable 'ptr_inv_it' set but not used [-Wunused-but-set-variable] - 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, - | ^~~~~~~~~~ -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, - | ^~~~~~~~~~~ -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, - | ^~~~~~~~~~ -memreq.c:103:21: warning: variable 'ptr_dstebz' set but not used [-Wunused-but-set-variable] - 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, - | ^~~~~~~~~~ -memreq.c:100:41: warning: variable 'd_clustrf' set but not used [-Wunused-but-set-variable] - 100 | d_dstebz, d_pstebz, d_clustrf, d_inv_it, - | ^~~~~~~~~ -memreq_f.c: In function 'fmemreq_': -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: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 -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", | ~^ @@ -12730,6 +12692,12 @@ | ~~ | | | Integer {aka long int} +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 ortho.c:162:54: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", | ~^ @@ -12740,7 +12708,6 @@ | ~~ | | | Integer {aka long int} -Compiling pipe_fut.c... 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", | ~^ @@ -12751,12 +12718,72 @@ | ~~ | | | Integer {aka long int} -Compiling pmmLSL.c... -Compiling pmmLUL.c... -Compiling pmmlsl2.c... -Compiling pxerbla.c... -Compiling qsort.c... -Compiling resid.c... +clustrfix.c:365:42: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | 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; + | ^~~~ +clustrxx5.c: In function 'clustrinv5_': +clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] + 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; + | ^~~~ +clustrfix.c: At top level: +clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] + 62 | static Integer clustr_check(c1, cn, imin, imax) + | ^~~~~~~~~~~~ +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; + | ^~~~~~ +exit.c: In function 'g_exit2_': +exit.c:78:35: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 78 | fprintf(stderr, "G_EXIT2: Node %d Error. A routine called g_exit2_, \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit.c:79:65: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 79 | fprintf(stderr, "Message from calling routine: %s node id = %d \n", array, me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit.c: In function 'g_exit_': +exit.c:151:36: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 151 | fprintf(stderr, "G_EXIT: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit.c:164:41: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit.c:164:51: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld 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 ); @@ -12800,7 +12827,6 @@ | ~~ | | | Integer {aka long int} -Compiling sfnorm.c... pdspev_c.c:341:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", | ~^ @@ -12823,75 +12849,6 @@ | | | | 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, - | ^~~~~ -pdsptri.c: In function 'pdsptri': -Compiling residual.c... -pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 351 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdsptri.c:350:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 351 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdsptri.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdsptri.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdsptri.c:534:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:534:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld 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", @@ -12913,6 +12870,9 @@ | ~~~~~~ | | | Integer {aka long int} +pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, + | ^~~~~ pdspgv_c.c: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", | ~^ @@ -12953,29 +12913,25 @@ | ~~~~~~ | | | Integer {aka long int} +pdspevx.c: In function 'pdspevx': 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 -Compiling shellsort.c... -pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 229 | Integer i, j, k, isize, msize, me, nproc; - | ^~~~~ -pdspevx.c: In function 'pdspevx': pdspevx.c:353:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 353 | sprintf( filename, "pdspevx.%d", me); | ~^ ~~ | | | | int Integer {aka long int} | %ld +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 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", | ~^ @@ -12986,6 +12942,9 @@ | ~~ | | | Integer {aka long int} +pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 229 | Integer i, j, k, isize, msize, me, nproc; + | ^~~~~ pdspevx.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -13048,13 +13007,13 @@ | | | | int Integer {aka long int} | %ld +Compiling pdsptri.c... pdspevx.c:937:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -pdspgvx.c: In function 'pdspgvx': 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 ); | ~^ ~~~~~ @@ -13067,7 +13026,14 @@ | | | | int Integer {aka long int} | %ld -Compiling soluf.c... +Compiling peigs_cmod.f... +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", | ~^ @@ -13088,6 +13054,12 @@ | ~~~~~~ | | | 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; + | ^~~~ 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", | ~^ @@ -13098,6 +13070,12 @@ | ~~ | | | Integer {aka long int} +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; + | ^~~~ 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", | ~^ @@ -13108,6 +13086,26 @@ | ~~~~~~ | | | Integer {aka long int} +pdspevx.c:288:37: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; + | ^~~ +pdspevx.c:278:21: warning: variable 'fnormA' set but not used [-Wunused-but-set-variable] + 278 | DoublePrecision fnormA; + | ^~~~~~ +pdspevx.c:268:39: warning: variable 'nvecsZ2' set but not used [-Wunused-but-set-variable] + 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, + | ^~~~~~~ +pdspevx.c:268:7: warning: variable 'mapZ_0' set but not used [-Wunused-but-set-variable] + 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, + | ^~~~~~ +pdspevx.c:267:14: warning: variable 'nZ2' set but not used [-Wunused-but-set-variable] + 267 | isize, nZ2, + | ^~~ +pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 266 | nproc, itmp, + | ^~~~~ +Compiling pipe_fut.c... +Compiling pmmLSL.c... 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", | ~^ @@ -13140,15 +13138,6 @@ | | | | int Integer {aka long int} | %ld -pdspevx.c:1068:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] - 289 | Integer iscale; - | ^~~~~~ 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 ); | ~^ ~~ @@ -13185,50 +13174,97 @@ | | | | int Integer {aka long int} | %ld -pdspevx.c:288:54: warning: variable 'anrm' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:48: warning: variable 'rmax' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:42: warning: variable 'rmin' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:37: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~ -pdspevx.c:278:21: warning: variable 'fnormA' set but not used [-Wunused-but-set-variable] - 278 | DoublePrecision fnormA; - | ^~~~~~ -pdspevx.c:268:39: warning: variable 'nvecsZ2' set but not used [-Wunused-but-set-variable] - 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, - | ^~~~~~~ -pdspevx.c:268:7: warning: variable 'mapZ_0' set but not used [-Wunused-but-set-variable] - 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, - | ^~~~~~ -pdspevx.c:267:14: warning: variable 'nZ2' set but not used [-Wunused-but-set-variable] - 267 | isize, nZ2, - | ^~~ -pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 266 | nproc, itmp, - | ^~~~~ -Compiling soort.c... +Compiling pmmLUL.c... +Compiling pmmlsl2.c... +Compiling pxerbla.c... +Compiling qsort.c... +Compiling resid.c... +Compiling residual.c... +Compiling sfnorm.c... +Compiling shellsort.c... +Compiling soluf.c... Compiling sonenorm.c... -Compiling sort.c... -Compiling sorteig.c... pipe_fut.c: In function 'pipe_bcst_fut_col': pmmLSL.c: In function 'pmmLSL': -pmmLUL.c: In function 'pmmLUL': pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; | ^~~~~~ -pmmLUL.c: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; - | ^~~~~~ pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 85 | Integer *junk, *ptr, k, isize; | ^~~~~ +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 +Compiling soort.c... +pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +pmmLUL.c: In function 'pmmLUL': +pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; + | ^~~~~~ +Compiling sort.c... pmmlsl2.c: In function 'pmmlsl2': +Compiling sorteig.c... pmmlsl2.c:91:28: warning: variable 'scratch' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision *d_ptr, *scratch, *buff, **b_ptr, **matrix2; | ^~~~~~~ @@ -13236,6 +13272,7 @@ 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ Compiling tred22.c... +Compiling treesort3.c... pxerbla.c: In function 'pxerbla2_': pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); @@ -13243,13 +13280,11 @@ | | | | int Integer {aka long int} | %ld -Compiling treesort3.c... soluf.c: In function 'upperUF_': -Compiling tresid.c... -sort.c: In function 'G_count': soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision safeulp; | ^~~~~~~ +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; | ^ @@ -13257,18 +13292,15 @@ sorteig.c:61:27: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 61 | Integer me, naproc, nvecsZ, indx, jj, isaved, jlast, itmp, | ^~~~~~ +Compiling tresid.c... Compiling util.c... -Compiling xerbla.c... -Compiling mapchk.c... treesort3.c: In function 'reduce_list3': -Compiling pgexit.c... treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] 109 | Integer *junk, k, num_indx; | ^~~~ -Compiling pdiff.c... +Compiling xerbla.c... +Compiling mapchk.c... tred22.c: In function 'tred2': -Compiling pstebz10.c... -Compiling reducemap.c... tred22.c:328:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 328 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); | ~^ ~~ @@ -13281,7 +13313,8 @@ | | | | int Integer {aka long int} | %ld -Compiling pstebz11.c... +Compiling pdiff.c... +Compiling pgexit.c... mapchk.c: In function 'mapchk_': mapchk.c:59:3: warning: this 'for' clause does not guard... [-Wmisleading-indentation] 59 | for (indx = 0; indx < *n; indx++ ) @@ -13289,8 +13322,14 @@ 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': +Compiling reducemap.c... +Compiling pstebz10.c... +Compiling pstebz11.c... Compiling inv_it4.c... +tresid.c: In function 'tresid': +tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] + 118 | DoublePrecision t, derror, normA, ulp, dumb; + | ^~~~ xerbla.c: In function 'xerbla': xerbla.c:45:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 45 | fprintf(stdout, " processor %d \n", mxmynd_()); @@ -13308,15 +13347,10 @@ | ~~~~~ | | | Integer {aka long int} -tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] - 118 | DoublePrecision t, derror, normA, ulp, dumb; - | ^~~~ -Compiling inv_it3.c... Compiling inv_it5.c... +Compiling inv_it3.c... Compiling peigs_tldlfact.c... Compiling clustrf5.c... -Compiling r_ritz.c... -Compiling gdot.F... 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 ); @@ -13344,6 +13378,15 @@ | ~~~~~~~~~ | | | Integer {aka long int} +Compiling r_ritz.c... +Compiling gdot.F... +inv_it4.c: In function 'inv_it4': +inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 78 | DoublePrecision xj, sep; + | ^~~ +inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] + 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; + | ^~~~~~ 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_() ); @@ -13367,14 +13410,6 @@ pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ -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': pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -13397,6 +13432,7 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ +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; | ^~~ @@ -13411,18 +13447,6 @@ clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] 188 | DoublePrecision ortol, xj, sepfine; | ^~~~~ -pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] - 496 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz11.c:226:6: note: 'nhigh' was declared here - 226 | nhigh, numeig, irem, isize, ival, linfo, - | ^~~~~ -pstebz11.c:496:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] - 496 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz11.c:227:14: note: 'nlow' was declared here - 227 | iii, m, nlow, me, ncol, k, nn_procs, - | ^~~~ pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 512 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -13435,6 +13459,18 @@ 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, + | ^~~~ clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] 451 | sep = xj - xjm; | ~~~~^~~~~~~~~~ @@ -13447,19 +13483,19 @@ (cd ./src/f77; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/src/f77' Compiling inverm.F... -Compiling dlaebz2.F... Compiling damax.f... +Compiling dlaebz2.F... Compiling dstebz3.F... -Compiling neblw2.F... Compiling heapsort.f... +Compiling neblw2.F... Compiling dgetavec.F... -Compiling dgetavec2.f... Compiling dgetavec3.f... +Compiling dgetavec2.f... Compiling types1.f... Compiling xerbl2.f... +Compiling menode.f... Compiling pairup.f... Compiling xstop.f... -Compiling menode.f... neblw2.F:123:72: 123 | RETURN @@ -13525,8 +13561,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/comm' Compiling mxbrod.F... Compiling mxcombv1.F... -Compiling sum.F... Compiling mxsubs.F... +Compiling sum.F... Compiling maxx.F... Compiling peigs_dgop.F... mxbrod.F:84:20: @@ -13554,47 +13590,20 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/ctof' Compiling bortho_f.c... Compiling mxm25_f.c... +Compiling mxm5x_f.c... Compiling mxm88_f.c... Compiling onenorm_f.c... Compiling ortho_f.c... -Compiling mxm5x_f.c... -Compiling pdspgv_f.c... Compiling pdspev_f.c... Compiling pdspevx_f.c... +Compiling pdspgv_f.c... Compiling pdspgvx_f.c... Compiling resid_f.c... +Compiling residual_f.c... Compiling sonenorm_f.c... Compiling tresid_f.c... -Compiling residual_f.c... Compiling choleski_f.c... Compiling inverse_f.c... -pdspevx_f.c: In function 'pdspevx_': -pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 171 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspevx_f.c:170:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 171 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspevx_f.c:182:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 182 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld bortho_f.c: In function 'bortho_': bortho_f.c:120:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", @@ -13657,7 +13666,61 @@ | ~~ | | | Integer {aka long int} +pdspev_f.c: In function 'pdspev_': +pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 148 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspevx_f.c: In function 'pdspevx_': +pdspev_f.c:147:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 148 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 171 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspevx_f.c:170:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 171 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspevx_f.c:182:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 182 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspgv_f.c: In function 'pdspgv_': +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: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", | ~^ @@ -13711,33 +13774,6 @@ | | | | int Integer {aka long int} | %ld -pdspev_f.c: In function 'pdspev_': -pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 148 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspev_f.c:147:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 148 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspev_f.c:159:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 159 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/ctof' rm -f libpeigs.a ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpeigs.a comm/*.o ctof/*.o src/c/*.o src/f77/*.o @@ -13799,8 +13835,8 @@ Compiling cons_input.F... Compiling cons.F... Compiling cons_utils.F... -Compiling cons_rtdb.F... Compiling cons_springs.F... +Compiling cons_rtdb.F... Compiling cons_data.F... cons_rtdb.F:1041:21: @@ -13886,10 +13922,25 @@ Compiling int_1estv.F... Compiling int_2e2c.F... Compiling int_2e3c.F... +Compiling int_acc.F... +Compiling int_canon.F... +Compiling int_chk_init.F... +Compiling int_chk_sh.F... +Compiling int_func_c.F... +Compiling int_init.F... +Compiling int_l1e3ov.F... +Compiling int_l1eall.F... +Compiling int_l1eh1.F... +Compiling int_l1eke.F... cando_sp.F:294:0: 294 | #define USE_TEXAS Warning: "USE_TEXAS" redefined +:11:0: + +note: this is the location of the previous definition +Compiling int_l1eov.F... +Compiling int_l1epe.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS @@ -13897,21 +13948,6 @@ :11:0: note: this is the location of the previous definition -Compiling int_acc.F... -:11:0: - -note: this is the location of the previous definition -Compiling int_canon.F... -Compiling int_chk_sh.F... -Compiling int_chk_init.F... -Compiling int_func_c.F... -Compiling int_init.F... -Compiling int_l1e3ov.F... -Compiling int_l1eke.F... -Compiling int_l1eov.F... -Compiling int_l1eall.F... -Compiling int_l1eh1.F... -Compiling int_l1epe.F... Compiling int_l2e2c.F... Compiling int_l2e3c.F... Compiling int_lgen1e.F... @@ -13928,8 +13964,8 @@ 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 intbd_2e4c.F... @@ -13939,32 +13975,12 @@ Compiling intdd_1eh1.F... Compiling intdd_1eov.F... Compiling intdd_2e2c.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 intdd_2e4c.F... Compiling intdd_2e3c.F... -intd_init.F:368:50: - - 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) - | 2 -...... - 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling intdd_init.F... +Compiling intp_1eke.F... +Compiling intp_1eov.F... +Compiling intp_1epe.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -13989,30 +14005,26 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intdd_init.F... -Compiling intp_1eke.F... -Compiling intp_1eov.F... -Compiling intp_1epe.F... -Compiling intp_1e1cpe.F... Compiling intp_2e2c.F... -int_init.F:82:47: - - 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then - | 1 -...... - 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling intp_2e3c.F... -Compiling intp_mpolel.F... Compiling intp_mpole.F... -Compiling intp_2e3ct.F... -Compiling intp_txyz.F... -Compiling intpd_1e1cpe.F... -Compiling intpd_1eke.F... -Compiling intpd_1eov.F... -Compiling intpd_1epe.F... -Compiling intpd_2e2c.F... +intbd_2e4c.F:283:29: + + 227 | call ycopy (numint,eri,1,scr,1) + | 2 +...... + 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +intbd_2e4c.F:293:32: + + 227 | call ycopy (numint,eri,1,scr,1) + | 2 +...... + 293 | call ycopy((3*nint_s),0.0d00,0, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling intp_1e1cpe.F... intbdd_2e4c.F:236:25: 236 | call ycopy (numint,eri,1,scr,1) @@ -14021,15 +14033,26 @@ 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_2e3ct.F... +Compiling intp_mpolel.F... +Compiling intp_txyz.F... +Compiling intpd_1e1cpe.F... +Compiling intpd_1eke.F... +Compiling intpd_1eov.F... +Compiling intpd_1epe.F... +Compiling intpd_2e2c.F... Compiling intpd_2e3c.F... +int_init.F:82:47: + + 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then + | 1 +...... + 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling intpd_2e3ct.F... Compiling intpd_mpolel.F... Compiling intso_1e.F... -Compiling intd_1eso.F... -Compiling int_1epvpe.F... -Compiling int_1epxvpe.F... -Compiling intdd_1eecp1.F... -Compiling int_vstat1e.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -14038,16 +14061,37 @@ 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 intd_1eso.F... +Compiling int_1epvpe.F... +Compiling int_1epxvpe.F... +Compiling int_vstat1e.F... +Compiling intdd_1eecp1.F... Compiling int_1eelec.F... Compiling int_giaoh01.F... Compiling int_giaoh11.F... Compiling int_giaol10.F... Compiling int_giaos10.F... Compiling int_giaotv10.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_giaobq10.F... Compiling int_giao_2e.F... Compiling int_pso.F... Compiling int_dso.F... +Compiling int_ops.F... +Compiling intd_1epot.F... +Compiling intd_1epot_cosmo.F... +Compiling int_veloc.F... +Compiling int_angmom.F... +Compiling int_giaos100.F... +Compiling cosmo_screen.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/api' exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) @@ -14056,23 +14100,15 @@ 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling int_ops.F... -Compiling intd_1epot_cosmo.F... -Compiling intd_1epot.F... -Compiling int_veloc.F... -Compiling int_angmom.F... -Compiling int_giaos100.F... -Compiling cosmo_screen.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/api' Compiling int_hf1sp.F... Compiling int_l2e4c.F... Compiling intb_init4c.F... Compiling intb_2e4c.F... +Compiling int_2e4c.F... int_hf1sp.F:597:56: 597 | c:tex-10 & (x$|$z) & (y$|$x) & 10 $\rightarrow$ 8 \\ Warning: backslash and newline separated by space -Compiling int_2e4c.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/api' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/api' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwints.lock @@ -14092,13 +14128,13 @@ Compiling matchNxyz.F... Compiling hf1.F... Compiling hf1mke3.f... -Compiling hf1set3.F... Compiling hf1mkr.f... -Compiling hf2mkr.F... +Compiling hf1set3.F... Compiling hf2.F... +Compiling hf2mkr.F... Compiling hf2oi.f... -Compiling hfabc.f... Compiling hf3OIs.f... +Compiling hfabc.f... Compiling hfctr3.f... Compiling hferi.F... Compiling hferi_gen.F... @@ -14149,11 +14185,11 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling int_norm.F... +Compiling nmcoef.F... Compiling int_norm_2c.F... Compiling int_chk_sum.F... -Compiling nmcoef.F... -Compiling nmcoef2c.F... Compiling int_spcart.F... +Compiling nmcoef2c.F... int_spcart.F:824:39: 824 | call ycopy((ndima*(2*ls+1)*ngls),0.0d00,0,blockout,1) @@ -14311,8 +14347,8 @@ Compiling hf2d.F... Compiling hfd2oi.f... Compiling hfderi.F... -Compiling hfdnai.f... Compiling hfdkei.F... +Compiling hfdnai.f... Compiling hfefi.f... Compiling hf2d_2a.F... Compiling hf2d_2b.F... @@ -14320,8 +14356,8 @@ Compiling hf2d_3a.F... Compiling hf2d_3a2b.F... Compiling hf2d_all.F... -Compiling hf2PRtoAB.f... Compiling hf1PRtoAB.f... +Compiling hf2PRtoAB.f... Compiling hf2QStoCD.f... Compiling hfd3oi.F... Compiling hf1d_cosmo.F... @@ -14347,14 +14383,14 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/texas' Compiling abcd.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/texas' -Compiling texas_hf.F... Compiling texas_face.F... +Compiling texas_hf.F... Compiling big_service.F... Compiling getmem.F... Compiling amshift.F... Compiling assemblx.F... -Compiling cshneg.f... Compiling spec_block.F... +Compiling cshneg.f... Compiling d_datlog.F... Compiling spec_calcint.F... Compiling spec_destiny.F... @@ -14368,41 +14404,36 @@ Compiling zeroint.F... Compiling missing.f... Compiling texas_stubs.F... -Compiling transfor.F... Compiling uniq_pairs.F... +Compiling transfor.F... Compiling gencon.f... Compiling derivat.F... -uniq_pairs.F:73:72: - - 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) - | 1 -Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:74:72: - - 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) - | 1 -Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:40:72: - - 40 | * bl(ij_uniqe) , nij_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:42:72: - - 42 | * bl(kl_uniqe) , nkl_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) Compiling convert.f... +Compiling test_calc2.f... texas_stubs.F:7:0: 7 | #define USE_TEXAS Warning: "USE_TEXAS" redefined +Compiling screened_op.F... :11:0: note: this is the location of the previous definition -Compiling test_calc2.f... -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) zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) @@ -14503,266 +14534,56 @@ 269 | * bl(ibut2 ),lsss,lsss,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' 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) - | 1 -Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:485:72: - - 485 | * bl(iqorder),ngcont) - | 1 -Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:485:72: - - 485 | * bl(iqorder),ngcont) - | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:493:72: - - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) - | 1 -Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:493:72: - - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) - | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: - - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: - - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:936:72: +uniq_pairs.F:73:72: - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:936:72: +Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:74:72: - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:937:72: +Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:40:72: - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + 40 | * bl(ij_uniqe) , nij_uniqe ) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:937:72: +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:42:72: - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:938:72: +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:292:72: - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:938:72: +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:329:72: - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:939:72: +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:348:72: - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:939:72: +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:364:72: - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:941:72: +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:372:72: - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:941:72: +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:382:72: - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:102:72: 102 | call doblock2(ibl,bl(ijblock),idoit) @@ -14943,11 +14764,6 @@ 406 | * bl(isymm),nblspec) | 1 Warning: Type mismatch in argument 'ijklpres' 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) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) @@ -14978,21 +14794,11 @@ 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) -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) 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) -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:1404:72: 1404 | * isbl_size,isbl_point) @@ -15128,6 +14934,481 @@ 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 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 +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_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:485:72: + + 485 | * bl(iqorder),ngcont) + | 1 +Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:485:72: + + 485 | * bl(iqorder),ngcont) + | 1 +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:493:72: + + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + | 1 +Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:493:72: + + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + | 1 +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: + + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: + + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:936:72: + + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:936:72: + + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: + + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: + + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: + + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: + + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: + + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: + + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:941:72: + + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:941:72: + + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:34:72: + + 34 | * nij_uniqe,bl(ij_uniqe_p) ) + | 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) +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) assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -15433,251 +15714,6 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:292:72: - - 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:329:72: - - 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:348:72: - - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:364:72: - - 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:372:72: - - 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:382:72: - - 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -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) -amshift.F:82:72: - - 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -amshift.F: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) -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) @@ -15979,14 +16015,6 @@ Compiling ecp_radint0.F... Compiling ecp_radint1.F... Compiling ecp_radint2.F... -ecp_cart_xpd.F:117:32: - - 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) - | 2 -...... - 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling ecp_s2ccoef.f... Compiling ecp_s2cnorm.F... Compiling ecp_so_ang.F... @@ -16000,10 +16028,22 @@ Compiling ecp_t2_ghq.F... Compiling ecp_t2_init0.f... Compiling ecp_t2_init1.f... -Compiling ecp_t2_p0pow.F... Compiling ecp_t2_init2.F... +Compiling ecp_t2_p0pow.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_t2_p1pow.F... Compiling ecp_up_k.f... +Compiling ecp_local0.F... +Compiling ecp_local1.F... +Compiling ecp_local2.F... +Compiling ecp_locint1.F... ecp_c2snorm.F:42:72: 42 | wa = wa/sqrt(wb*wc) @@ -16014,24 +16054,20 @@ 20 | double precision wa,wb,wc,zero,half | ^ note: 'wa' was declared here -Compiling ecp_local1.F... -Compiling ecp_local0.F... -Compiling ecp_local2.F... Compiling ecp_skipint.F... -Compiling ecp_locint1.F... Compiling ecp_t1_Q3asy.F... Compiling ecp_t1_Q3int.F... Compiling ecp_t1_Q3pow.F... Compiling ecp_t1_Q4int.F... Compiling ecp_t2_init3.f... -Compiling ecp_ind_var.f... 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_gradient.F... Compiling ecp_int2_k.F... Compiling ecp_local2_k.F... ecp_locint1.F:169:72: @@ -16092,35 +16128,10 @@ Compiling hnd_giaobq10.F... Compiling hnd_giao_init.F... Compiling hnd_giao_1emem.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_giao_2emem.F... Compiling hnd_giagnm.F... Compiling hnd_giaspd.F... Compiling hnd_jkbcdf.F... -Compiling hnd_oechrg.F... -Compiling hnd_xyzgia.F... -Compiling hnd_giaxyz.F... -Compiling hnd_giahnd.F... -Compiling hnd_jkwrys.F... -Compiling hnd_pso.F... -Compiling hnd_spdgia.F... -Compiling hnd_ops.F... -Compiling hnd_dso.F... -Compiling hnd_wleg.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -16217,6 +16228,31 @@ 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_oechrg.F... +Compiling hnd_xyzgia.F... +Compiling hnd_giahnd.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_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... @@ -16260,7 +16296,6 @@ Compiling rel_pot2.F... Compiling rel_2e4c_sf.F... Compiling rel_LLSS.F... -Compiling rel_SSLL.F... rel_onel.F:9:19: 9 | c:tex- \nonumber \\ @@ -16269,6 +16304,7 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_SSLL.F... Compiling rel_SSSS.F... Compiling rel_init_con.F... Compiling dmd_input.F... @@ -16374,11 +16410,11 @@ Compiling creded.F... Compiling square.F... Compiling tramad.F... -Compiling datoms.F... Compiling guess_mem.F... +Compiling datoms.F... Compiling starcd.F... -Compiling writel.F... Compiling printbasis.F... +Compiling writel.F... Compiling atscf_ecp.F... Compiling atscf_atscf.F... denat.F:132:56: @@ -16447,11 +16483,26 @@ Compiling fock_2e_cdf.F... Compiling fock_get_blk.F... Compiling scf_vec_guess.F... -Compiling rohf_nr_sol.F... Compiling rohf.F... +Compiling rohf_nr_sol.F... Compiling rohf_wrap.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_canon.F... -Compiling rohf_k2cf.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -16468,22 +16519,31 @@ 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -scf_input.F:52:60: +Compiling rohf_k2cf.F... +movecs_lock.F:77:26: - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 + 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) + | 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: + 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: - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 + 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 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) + 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_precon.F... fock_2e.F:111:49: @@ -16533,14 +16593,31 @@ 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -movecs_lock.F:77:26: +Compiling rohf_shift.F... +Compiling rohf_step.F... +Compiling rohf_rotate.F... +Compiling scf_get_info.F... +Compiling rohf_hscale.F... +Compiling fock_2e_file.F... +Compiling rohf_hxx.F... +Compiling rohf_fock.F... +Compiling rohf_fock2g.F... +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 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) + 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -16605,6 +16682,14 @@ 332 | & g_tmp, g_tmp2, 0.0d0, g_movecs) | 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)). scf_vec_guess.F:332:45: 330 | & g_tmp, g_movecs, 0.0d0, g_tmp2) @@ -16637,38 +16722,6 @@ 341 | if (.not. ga_destroy(g_tmp2)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -scf.F:193:9: - - 191 | & cam_exch)) cam_exch=.false. - | 2 - 192 | if (.not.rtdb_get(rtdb, 'scf:cam_omega', mt_dbl, 1, - 193 | & cam_omega)) cam_omega=0.d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -scf.F:307:56: - - 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) - | 2 -...... - 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -scf_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) rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -16717,14 +16770,6 @@ 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)). rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -16749,16 +16794,63 @@ 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_shift.F... -Compiling rohf_step.F... -Compiling rohf_rotate.F... -Compiling scf_get_info.F... -Compiling rohf_hscale.F... -Compiling fock_2e_file.F... -Compiling rohf_hxx.F... -Compiling rohf_fock.F... -Compiling rohf_fock2g.F... Compiling scf_movecs.F... +vectors.F:1308:40: + + 1302 | ierr = eaf_read(unitno, offset, len1,lgth) + | 2 +...... + 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +vectors.F:1162:41: + + 1156 | ierr = eaf_write(unitno, offset, len1,lgth) + | 2 +...... + 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +vectors.F:195:43: + + 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +vectors.F:77:41: + + 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +vectors.F:851:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 851 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:868:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 868 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:952:50: + + 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then + | 2 +...... + 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling rohf_h1e.F... Compiling rohf_h2e.F... Compiling rohf_hessv2.F... @@ -16769,25 +16861,6 @@ 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 rohf_diis.F... -Compiling rhf_fock.F... -Compiling multipole.F... -Compiling ga_mat_to_vec.F... -Compiling movecs_frag.F... -Compiling localize.F... scf_movecs.F:94:40: 16 | $ g_movecs)) @@ -16828,6 +16901,33 @@ 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) +scf_get_info.F:363:58: + + 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) + | 1 +...... + 550 | $ MT_LOG, 1, okeep)) okeep = .false. + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling do_riscf.F... +Compiling riscf_dovecs.F... +Compiling rohf_scat.F... +Compiling uhf.F... +Compiling uhf_hessv.F... +Compiling fock_2e_rep.F... +Compiling uhf_hessv2.F... +Compiling print_integ_list.F... +Compiling print_1eints.F... +Compiling riscf_square.F... +Compiling riscf_io.F... +Compiling movecs_pr_anal.F... +Compiling rohf_lagr.F... +Compiling rohf_diis.F... +Compiling rhf_fock.F... +Compiling multipole.F... +Compiling ga_mat_to_vec.F... +Compiling movecs_frag.F... +Compiling localize.F... Compiling int_dip_ga.F... Compiling fock_xc.F... Compiling fock_j_fit.F... @@ -16839,14 +16939,7 @@ Compiling scf_frozemb.F... Compiling print_integrals.F... Compiling rohf_hessv2_ext.F... -scf_get_info.F:363:58: - - 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) - | 1 -...... - 550 | $ MT_LOG, 1, okeep)) okeep = .false. - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling rohf_hessv3_ext.F... riscf_square.F:75:57: 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) @@ -16855,8 +16948,6 @@ 75 | call ga_get (g_three, first, last, in, in, three, nint) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling rohf_hessv3_ext.F... -Compiling uhf_hessv2_ext.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -16865,7 +16956,12 @@ 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling uhf_precond_ext.F... +Compiling uhf_hessv2_ext.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) movecs_frag.F:84:63: 56 | $ call errquit('movecs_fragment: no fragment info?',0, @@ -16874,11 +16970,7 @@ 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_j_fit.F:17:45: - - 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) - | 1 -Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) +Compiling uhf_precond_ext.F... Compiling scf_dump_evp_input.F... fock_xc.F:117:54: @@ -16930,83 +17022,6 @@ 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_diis.F:164:23: - - 164 | $ g_movecs, 0.d0, g_tmp ) - | 1 -...... - 414 | $ g_tmp2, 0.d0, g_tmp1 ) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_diis.F:167:54: - - 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, - | 1 -...... - 413 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_fock, - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_diis.F:174:34: - - 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, - | 1 -Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) -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)). rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -17159,111 +17174,27 @@ 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_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: +rohf_diis.F:164:23: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 164 | $ g_movecs, 0.d0, g_tmp ) + | 1 ...... - 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 + 414 | $ g_tmp2, 0.d0, g_tmp1 ) + | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cosmo_fock.F... -Making all in fast -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' -rohf_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: +rohf_diis.F:167:54: - 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) + 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, | 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: + 413 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_fock, + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rohf_diis.F:174:34: - 69 | $ pflg, g_movecs, oskel, noskew, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) + 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) localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -17342,16 +17273,6 @@ 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_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) @@ -17440,6 +17361,121 @@ 1591 | if (odebug) call ga_print(g_grad) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling cosmo_fock.F... +Making all in fast +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' +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) + | 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_hessv2_ext.F:4115:72: 4115 | & GA_ERR) @@ -17483,6 +17519,7 @@ 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) +Compiling xlm_poles.F... ao_replicated.F:988:72: 988 | do i = ilo, ihi @@ -17503,7 +17540,6 @@ 916 | integer ilo, ihi, inprim, ingen, itype | ^ note: 'ihi' declared here -Compiling xlm_poles.F... Compiling cheby.F... Compiling fastj.F... Compiling anlfit.F... @@ -17609,16 +17645,6 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here -anlfit.F:615:72: - - 615 | D(1)=PTWO - | ^ -Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] -anlfit.F:598:42: - - 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) - | ^ -note: 'ptwo' was declared here fastj.F:1639:72: 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid @@ -17629,7 +17655,16 @@ 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' +anlfit.F:615:72: + + 615 | D(1)=PTWO + | ^ +Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] +anlfit.F:598:42: + + 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) + | ^ +note: 'ptwo' was declared here pot_shell.F:203:72: 203 | time_init = time_init + util_cpusec()-start @@ -17640,6 +17675,7 @@ 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 @@ -17802,8 +17838,8 @@ Compiling moints_dbg.F... Compiling moints_gsh1.F... Compiling moints_mem.F... -Compiling moints_stats.F... Compiling moints_mp2.F... +Compiling moints_stats.F... Compiling moints_full.F... Compiling sifs0.F... Compiling sifs1.F... @@ -17816,14 +17852,6 @@ 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -mointdriver.F:96:28: - - 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) - | 2 -...... - 96 | $ 1, odisk)) odisk = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). moints_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -17856,6 +17884,14 @@ 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 ) @@ -18061,6 +18097,14 @@ Compiling conv_inp.F... Compiling cdft_inp.F... Compiling occup_input.F... +tol_inp.F:70:57: + + 56 | if (.not. rtdb_put(rtdb, 'dft:ltight', mt_log, 1, ltight)) + | 2 +...... + 70 | if (.not. rtdb_put(rtdb, 'dft:tol_rho', mt_dbl, 1, tol_rho)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). cdft_inp.F:71:54: 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) @@ -18077,14 +18121,6 @@ 89 | if (.not. rtdb_put(rtdb,'dft:ipop', mt_int, 1, ipop)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -tol_inp.F:70:57: - - 56 | if (.not. rtdb_put(rtdb, 'dft:ltight', mt_log, 1, ltight)) - | 2 -...... - 70 | if (.not. rtdb_put(rtdb, 'dft:tol_rho', mt_dbl, 1, tol_rho)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). conv_inp.F:191:55: 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) @@ -18109,6 +18145,14 @@ 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_inp.F:144:60: + + 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) + | 2 +...... + 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). occup_input.F:196:52: 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) @@ -18125,14 +18169,6 @@ 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -grid_inp.F:144:60: - - 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) - | 2 -...... - 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dft_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) @@ -18307,6 +18343,27 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_frac_mo.F:59:9: + + 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) + | 2 +...... + 59 | & dbl_mb(k_occ)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_fock_efield.F:95:72: + + 95 | $ call errquit (pname//"invalid negative exp_cutoff") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +dft_nwmolden.F:98:30: + + 57 | call ga_brdcst(2020, io_res, inntsize, 0) + | 2 +...... + 98 | call ga_brdcst(1984, eval, ispin, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) @@ -18323,19 +18380,6 @@ 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_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_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) @@ -18349,14 +18393,6 @@ 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -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. @@ -18545,14 +18581,6 @@ 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_hessv_2e.F:298:57: - - 282 | & calc_type)) then - | 2 -...... - 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -18561,38 +18589,22 @@ 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_cg_solve.F:120:11: - - 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. - | 2 -...... - 120 | & ssmear))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_cg_info.F:54:11: - - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 -...... - 54 | $ nr_gswitch)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_cg_info.F:60:56: +dft_roks_hessv_2e.F:298:57: - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 + 282 | & calc_type)) then + | 2 ...... - 60 | if (.not.rtdb_get(rtdb, 'dft:skeleton',MT_LOG, 1, oskel)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_cg_info.F:72:55: + 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_uks_energy.F:331:49: - 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then - | 2 + 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then + | 2 ...... - 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) + 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -18633,14 +18645,38 @@ 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: +dft_cg_solve.F:120:11: - 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then - | 2 + 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. + | 2 ...... - 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then - | 1 + 120 | & ssmear))then + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_cg_info.F:54:11: + + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 2 +...... + 54 | $ nr_gswitch)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_cg_info.F:60:56: + + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 2 +...... + 60 | if (.not.rtdb_get(rtdb, 'dft:skeleton',MT_LOG, 1, oskel)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +dft_cg_info.F:72:55: + + 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then + | 2 +...... + 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft_cg' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.a dft_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o @@ -18756,22 +18792,6 @@ 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_gradients_so.F:486:34: - - 484 | call intdd_init(rtdb,2,nmo) - | 2 - 485 | else - 486 | call intdd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_gradients_so.F:526:33: - - 524 | call intd_init(rtdb,2,nmo) - | 2 - 525 | else - 526 | call intd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grad_force_so.F:269:63: 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -18780,13 +18800,6 @@ 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -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, @@ -18803,6 +18816,29 @@ 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_gradients_so.F:486:34: + + 484 | call intdd_init(rtdb,2,nmo) + | 2 + 485 | else + 486 | call intdd_init(rtdb,1,ao_bas_han) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_gradients_so.F:526:33: + + 524 | call intd_init(rtdb,2,nmo) + | 2 + 525 | else + 526 | call intd_init(rtdb,1,ao_bas_han) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +sym_mo_adapt_so.F:436:30: + + 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') + | 2 + 436 | call ga_igop(msg_sym_2, irs, nvec, '+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -18811,22 +18847,6 @@ 310 | $ (rtdb,'cosmo:gcds',mt_dbl,1,gcds)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -vectors_so.F:164:43: - - 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) - | 1 -...... - 821 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob(1), 0) ! Propagate status - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -vectors_so.F:264:48: - - 264 | $ 'movecs_gather_so: ga_destroy failed', g_tmp, GA_ERR) - | 1 -...... - 808 | $ call errquit('matrix_fwrite: ma failed', nrow, MA_ERR) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf_so.F:707:60: 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) @@ -18867,6 +18887,22 @@ 2340 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +vectors_so.F:164:43: + + 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) + | 1 +...... + 821 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob(1), 0) ! Propagate status + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +vectors_so.F:264:48: + + 264 | $ 'movecs_gather_so: ga_destroy failed', g_tmp, GA_ERR) + | 1 +...... + 808 | $ call errquit('matrix_fwrite: ma failed', nrow, MA_ERR) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/so_dft' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.a dft_scf_so.o dft_densmso.o dft_mxovlso.o grad_force_so.o dft_gradients_so.o vectors_so.o grad_dens_so.o grad1_so.o diis_driver_so.o diis_bsolve_so.o diis_bld12_so.o diis_core_so.o diis_hamwgt_so.o diis_refvec_so.o movecs_anal_so.o getv_coul.o getv_exch0.o getv_exchX.o getv_exchY.o getv_exchZ.o getv_dftxc.o sym_mo_adapt_so.o sym_char_tab_so.o scf_sym_adap_so.o sym_mo_ap_op_so.o sym_op_clsfy_so.o ga_orth_mos_so.o ga_orthog_so.o sym_op_cname_so.o grad_dens_so2.o dft_scf_utils_so.o dft_frac_mo_so.o xc_exso.o getv_coul_cd.o @@ -18989,14 +19025,14 @@ Compiling xc_vwn_4.F... Compiling xc_vwn_5.F... Compiling xc_eval_fnl.F... -Compiling xc_pbe96.F... Compiling xc_fd.F... +Compiling xc_pbe96.F... +Compiling xc_hcth.F... Compiling xc_xpbe96.F... +Compiling xc_xpw91.F... Compiling xc_tarad.F... -Compiling xc_hcth.F... Compiling xc_murakn.F... Compiling xc_mitani.F... -Compiling xc_xpw91.F... Compiling xc_mitani_dmr.F... Compiling xc_signf.F... Compiling xc_gill96.F... @@ -19017,7 +19053,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling xc_sic_pert.F... Compiling xc_sic.F... -Compiling localize_sic.F... xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, @@ -19028,6 +19063,7 @@ 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) +Compiling localize_sic.F... Compiling xc_optx.F... Compiling xc_optc.F... Compiling xc_atomblock.F... @@ -19045,6 +19081,12 @@ Compiling xc_cvs98.F... Compiling xc_xm06.F... Compiling xc_cm06.F... +Compiling xc_spbe96.F... +Compiling xc_kt1.F... +Compiling xc_ssbD_1.F... +Compiling xc_s12x.F... +Compiling xc_cams12x.F... +Compiling xc_camb88.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -19085,19 +19127,6 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here -Compiling xc_spbe96.F... -Compiling xc_kt1.F... -Compiling xc_s12x.F... -Compiling xc_ssbD_1.F... -Compiling xc_cams12x.F... -Compiling xc_camb88.F... -Compiling xc_att_xc.F... -Compiling xc_camxpbe96.F... -Compiling xc_camxlsd.F... -Compiling xc_xwpbe.F... -Compiling hse08fx.F... -Compiling xc_xsogga.F... -Compiling xc_xmvs15.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -19208,48 +19237,9 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here -Compiling xc_xm11.F... -Compiling xc_xmn12.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_att_xc.F... +Compiling xc_camxpbe96.F... +Compiling xc_camxlsd.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -19290,11 +19280,9 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss4' 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_xwpbe.F... +Compiling hse08fx.F... +Compiling xc_xsogga.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -19335,6 +19323,13 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp4' was declared here +Compiling xc_xmvs15.F... +Compiling xc_xm11.F... +Compiling xc_xmn12.F... +Compiling xc_xmn15.F... +Compiling xc_csogga.F... +Compiling xc_cm11.F... +Compiling steric_energy.F... xc_xsogga.F:278:72: 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 @@ -19440,6 +19435,7 @@ 275 | fb5 = CxB5 *Fexp**F5 | ^ Warning: 'cxb5' may be used uninitialized [-Wmaybe-uninitialized] +Compiling xc_3rd_deriv.F... xc_xsogga.F:57:52: 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 @@ -19447,15 +19443,6 @@ note: 'cxb5' was declared here Compiling xc_xpw86.F... Compiling xc_xb86b.F... -Compiling xc_xdm.F... -Compiling ts_eval_fnl.F... -Compiling ts_tf.F... -Compiling ts_vw.F... -Compiling xc_xn12.F... -Compiling xc_xscan.F... -Compiling xc_cscanl.F... -Compiling xc_cscan.F... -Compiling xc_xscanl.F... xc_csogga.F:65:31: 65 | double precision CcA(0:5),CcB(0:5) @@ -19546,13 +19533,59 @@ 65 | double precision CcA(0:5),CcB(0:5) | ^ note: 'ccb[5]' was declared here -Compiling xc_xncap.F... +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... +Compiling xc_xncap.F... Compiling xc_xr2scan.F... Compiling xc_xr2scanl.F... -Compiling xc_cr2scan.F... -Compiling xc_cr2scanl.F... -Compiling xc_hcth_extra.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -19713,15 +19746,12 @@ 211 | CC33 = -2.41834D+00 | ^ note: 'cc33' was declared here -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_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_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -19737,6 +19767,7 @@ 310 | dxda = 2d0*rB2*exp2*x2*(2d0*rB3*oma2 - 1d0)*dregalpha | ^ Warning: 'dregalpha' may be used uninitialized [-Wmaybe-uninitialized] +Compiling xc_vdw_util.F... xc_xscan.F:145:42: 145 | double precision regalpha, dregalpha @@ -19882,9 +19913,14 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here -Compiling xc_tabcd_adft.F... -Compiling xc_vdw_main.F... -Compiling xc_vdw_util.F... +xc_xdm.F:29:56: + + 25 | & lxdm)) lxdm = 0 + | 2 +...... + 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) @@ -20141,26 +20177,6 @@ 134 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -dft_utilmap.F:125:72: - - 125 | A (get_lo(3).le.get_hi(3)) - | ^ -Warning: 'get_lo' may be used uninitialized [-Wmaybe-uninitialized] -dft_utilmap.F:70:23: - - 70 | integer get_lo(3),get_hi(3) - | ^ -note: 'get_lo' declared here -dft_utilmap.F:125:72: - - 125 | A (get_lo(3).le.get_hi(3)) - | ^ -Warning: 'get_hi' may be used uninitialized [-Wmaybe-uninitialized] -dft_utilmap.F:70:33: - - 70 | integer get_lo(3),get_hi(3) - | ^ -note: 'get_hi' declared here dft_frozemb_fde.F:238:20: 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then @@ -20182,6 +20198,26 @@ 492 | call dfill(mbf_ao*mbf_ao,0,dbl_mb(k_fock_fde),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +dft_utilmap.F:125:72: + + 125 | A (get_lo(3).le.get_hi(3)) + | ^ +Warning: 'get_lo' may be used uninitialized [-Wmaybe-uninitialized] +dft_utilmap.F:70:23: + + 70 | integer get_lo(3),get_hi(3) + | ^ +note: 'get_lo' declared here +dft_utilmap.F:125:72: + + 125 | A (get_lo(3).le.get_hi(3)) + | ^ +Warning: 'get_hi' may be used uninitialized [-Wmaybe-uninitialized] +dft_utilmap.F:70:33: + + 70 | integer get_lo(3),get_hi(3) + | ^ +note: 'get_hi' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/util' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/util' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -20258,6 +20294,14 @@ 151 | call ycopy(9,0d0,0,qrot, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +grid_init.F:83:22: + + 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) + | 2 +...... + 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). grid_acc_def.F:336:57: 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -20274,14 +20318,6 @@ 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -grid_init.F:83:22: - - 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 2 -...... - 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -20425,6 +20461,14 @@ 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 @@ -20435,14 +20479,6 @@ 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_quadv0a.F:243:9: 243 | if(oprint_qbecke) then @@ -20738,6 +20774,62 @@ 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_energy.F:163:54: + + 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 +...... + 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_energy.F:308:56: + + 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) + | 2 +...... + 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +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_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_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_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_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -20810,54 +20902,46 @@ 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_davidson.F:262:51: +tddft_analysis.F:241:46: - 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) + 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) | 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_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_basis.F:105:29: + 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: - 61 | call int_init(rtdb, 1, cd_bas_han) - | 2 + 1439 | + 1,osc_str)) then + | 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_energy.F:163:54: + 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: - 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 + 1439 | + 1,osc_str)) then + | 2 ...... - 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_energy.F:308:56: + 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: - 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) - | 2 + 1439 | + 1,osc_str)) then + | 2 ...... - 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -tddft_restart.F:94:42: + 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: - 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) - | 2 + 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) + | 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) + 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_prod_v.F:161:51: 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) @@ -20882,54 +20966,6 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_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) 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' @@ -20975,14 +21011,51 @@ Compiling tddft_grad_grad_2e.F... Compiling tddft_grad_make_2pdm.F... Compiling tddft_grad_print_result.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: + + 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 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) Compiling tddft_grad_print_array.F... Compiling tddft_grad_compute_energy.F... +tddft_grad_input.F:45:19: + + 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) + | 2 +...... + 45 | & 1,solve_thresh)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tddft_grad_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... +Compiling tddft_grad_dxcdmat.F... +Compiling tddft_grad_dfxc.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -20991,24 +21064,6 @@ 125 | call ga_zero(g_Ax_3d_mo) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_grad_util_print.F... -Compiling tddft_grad_solve_load_x.F... -tddft_grad_compute_w.F:565:60: - - 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) - | 2 -...... - 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_grad_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_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -21033,38 +21088,33 @@ 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_input.F:45:19: - - 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) - | 2 -...... - 45 | & 1,solve_thresh)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -tddft_gradient.F:154:55: +tddft_grad_compute_r.F:644:60: - 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 + 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) + | 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: + 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_grad_quadv0b.F... +Compiling tddft_grad_dvxc.F... +Compiling tddft_grad_mpole.F... +tddft_grad_solve_load_x.F:121:28: - 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 2 + 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) + | 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: + 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: - 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)). tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -21089,20 +21139,6 @@ 932 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_solve_save_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) - | 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)). -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 @@ -21159,54 +21195,64 @@ 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: +dft_zora_utils.F:281:32: - 282 | g_dens(1)=g_dens0(1) + 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis + | 2 +...... + 281 | & mt_log,1,skip_csAOev)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dft_zora_utils.F:213:72: + + 213 | scale_MO=scf_dbl + | ^ +Warning: 'scf_dbl' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_utils.F:44:50: + + 44 | double precision eval_scal,ener_scal,scf_dbl + | ^ +note: 'scf_dbl' was declared here +zora_getv_sf.F:293:72: + + 293 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: +zora_getv_sf.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[0]' was declared here -zora_getv_so.F:283:72: +zora_getv_sf.F:294:72: - 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) | ^ Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: +zora_getv_sf.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -zora_getv_sf.F:293:72: +zora_getv_so.F:282:72: - 293 | g_dens(1)=g_dens0(1) + 282 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: +zora_getv_so.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[0]' was declared here -zora_getv_sf.F:294:72: +zora_getv_so.F:283:72: - 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) | ^ Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: +zora_getv_so.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -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_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') @@ -21214,13 +21260,13 @@ 284 | call ga_dgop(20166103, ener_scal, 1, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_zora_utils.F:281:32: +dft_zora_EPR.F:47:32: - 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis - | 2 -...... - 281 | & mt_log,1,skip_csAOev)) + 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.F:560:41: @@ -21278,26 +21324,22 @@ 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_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_EPR.F:376:72: +dft_zora_Hyperfine.F:1515:38: - 376 | factor=(-0.25d0)*coeffpol*ppt - | ^ -Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_EPR.F:339:39: + 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: - 339 | double precision toac(2),coeffpol,toscale - | ^ -note: 'coeffpol' was declared here + 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_NMR.F:1086:37: 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis @@ -21314,22 +21356,16 @@ 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_Hyperfine.F:1515:38: +dft_zora_EPR.F:376:72: - 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: + 376 | factor=(-0.25d0)*coeffpol*ppt + | ^ +Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_EPR.F:339:39: - 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)). + 339 | double precision toac(2),coeffpol,toscale + | ^ +note: 'coeffpol' was declared here dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) @@ -21434,9 +21470,9 @@ Compiling zmat_compare.F... Compiling elem_compare.F... Compiling calc_array_partitioning.F... -zmat_max_abs_elem.F:47:72: +zmat_checksum.F:44:72: - 47 | $ call errquit (pname//"n1 must equal n2") + 44 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) zmat_spectral_range.F:55:72: @@ -21444,9 +21480,9 @@ 55 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_checksum.F:44:72: +zmat_max_abs_elem.F:47:72: - 44 | $ call errquit (pname//"n1 must equal n2") + 47 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) pack_buffer2ga.F:138:39: @@ -21457,6 +21493,14 @@ 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pack_ga2buffer.F:133:39: + + 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) + | 2 +...... + 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)). dmat_io.F:52:72: 52 | $ call errquit (pname//"n1 must equal n2") @@ -21467,14 +21511,6 @@ 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -pack_ga2buffer.F:133:39: - - 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) - | 2 -...... - 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). zmat_inv.F:240:72: 240 | $ call errquit (pname//"size of ainv must match size of a") @@ -21643,6 +21679,22 @@ 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +rt_tddft_restart.F:240:29: + + 237 | call ga_brdcst(100001, it_in, msglen, 0) + | 2 +...... + 240 | call ga_brdcst(100002, tt_in, msglen, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +rt_tddft_restart.F:284:31: + + 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") + | 2 +...... + 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). rt_tddft_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -21673,30 +21725,6 @@ 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_restart.F:240:29: - - 237 | call ga_brdcst(100001, it_in, msglen, 0) - | 2 -...... - 240 | call ga_brdcst(100002, tt_in, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -rt_tddft_restart.F:284:31: - - 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") - | 2 -...... - 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). -rt_tddft_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) @@ -21755,6 +21783,66 @@ 661 | $ dbl_mb(iocc), dbl_mb(ievals)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_calc.F:363:31: + + 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) + | 2 +...... + 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +rt_tddft_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) + | 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// + | 2 +...... + 111 | $ mt_int, 3, nq)) call errquit (pname// + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +rt_tddft_spatial_potential.F:115:22: + + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 115 | $ mt_dbl, 3, qmin_au)) call errquit (pname// + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rt_tddft_spatial_potential.F:119:22: + + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -21820,58 +21908,6 @@ 650 | $ charge_tot, trim(outstr)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_calc.F:363:31: - - 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) - | 2 -...... - 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). -rt_tddft_spatial_potential.F:111:22: - - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 111 | $ mt_int, 3, nq)) call errquit (pname// - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -rt_tddft_spatial_potential.F:115:22: - - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 115 | $ mt_dbl, 3, qmin_au)) call errquit (pname// - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_spatial_potential.F:119:22: - - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_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) make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/rt_tddft/rtutils' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.a rt_tddft_debug.o rt_tddft_header.o rt_tddft_output.o rt_tddft_calc.o rt_tddft_movecs_gs.o rt_tddft_movecs_import.o rt_tddft_moocc.o rt_tddft_atpoint.o rt_tddft_snapshot.o rt_tddft_geom_mask.o rt_tddft_estimate_rem.o rt_tddft_vec_quad.o rt_tddft_excite.o rt_tddft_checkpoint.o rt_tddft_zora_scale.o rt_tddft_project.o rt_tddft_zdens_tot_movecs.o rt_tddft_restart.o rt_tddft_mocap.o rt_tddft_calc_dip_contribs.o rt_tddft_spatialcap.o rt_tddft_spatial_potential.o rt_tddft_complex_evals.o @@ -22278,6 +22314,11 @@ 546 | & g_P,blo,bhi, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +calc_x2c_1e_scalar_ga.F:688:13: + + 688 | info = ga_cholesky('L', g_m, -1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) calc_x2c_efg_scalar.F:576:29: 221 | if (.not. ga_destroy(g_temp)) call errquit @@ -22286,11 +22327,6 @@ 576 | if (.not. ga_destroy(g_P)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -calc_x2c_1e_scalar_ga.F:688:13: - - 688 | info = ga_cholesky('L', g_m, -1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) calc_x2c_hfc_scalar.F:227:72: 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) @@ -22344,6 +22380,14 @@ 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +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_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -22360,14 +22404,6 @@ 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... @@ -22615,6 +22651,14 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling driver_input.F... +driver_input.F:60:60: + + 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) + | 2 +...... + 60 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). opt_drv.F:3480:23: 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) @@ -22654,14 +22698,6 @@ 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -driver_input.F:60:60: - - 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) - | 2 -...... - 60 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/driver' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/driver' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdriver.lock @@ -22783,7 +22819,6 @@ 2812 | call ga_brdcst(2,alpha,8,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tropt_input.F... tropt_drv.F:1757:26: 1757 | call ga_brdcst(1001,tropt_converged,ma_sizeof(mt_log,1,mt_byte),0) @@ -22792,6 +22827,7 @@ 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling tropt_input.F... tropt_input.F:48:59: 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) @@ -23028,8 +23064,8 @@ Compiling ccsd_pampt3.F... Compiling ccsd_idx1.F... Compiling ccsd_idx2.F... -Compiling ccsd_idx34.F... Compiling ccsd_tengy.F... +Compiling ccsd_idx34.F... Compiling ccsd_trpdrv.F... Compiling ccsd_trpdrv_nb.F... Compiling ccsd_trpdrv_omp.F... @@ -23045,15 +23081,11 @@ Compiling ccsd_trpmo.F... Compiling ccsd_rdtrpo.F... Compiling qstat.F... -Compiling rddcom.F... -Compiling ccsd_graddrv.F... Compiling cputime.F... +Compiling rddcom.F... Compiling ccsd_input.F... +Compiling ccsd_graddrv.F... Compiling ccsd_zvecs.F... -Compiling ccsd_pzamp.F... -Compiling ccsd_zsig1.F... -Compiling ccsd_zsig2.F... -Compiling ccsd_z2pm.F... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -23126,6 +23158,9 @@ 21 | $ MT_INT, 1, maxit)) maxit = 20 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_pzamp.F... +Compiling ccsd_zsig1.F... +Compiling ccsd_zsig2.F... qstat.F:182:34: 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') @@ -23134,22 +23169,9 @@ 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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_z2pm.F... +Compiling ccsd_tzinta.F... +Compiling ccsd_tzintb.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -23166,12 +23188,26 @@ 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... Compiling ccsd_pstat.F... -Compiling ccsd_tzinta.F... Compiling convert_single_double.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)). aoccsd2.F:319:11: 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -23401,14 +23437,14 @@ 46 | double precision Temp | ^ note: 'temp' was declared here -vib_wrtfreq.F:199:50: +vib_rdinp.F:95:44: - 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) - | 2 + 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then + | 2 ...... - 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). + 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.)) @@ -23417,14 +23453,14 @@ 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -vib_rdinp.F:95:44: +vib_zone_input.F:138:26: - 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then - | 2 + 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) + | 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)). + 138 | > dbl_mb(kvs(1)))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). vib_istep.F:252:33: 248 | & mt_dbl,1,step_size)) then @@ -23433,14 +23469,14 @@ 252 | & mt_log,1,overwrite_files)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -vib_zone_input.F:138:26: +vib_wrtfreq.F:199:50: - 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) - | 2 + 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) + | 2 ...... - 138 | > dbl_mb(kvs(1)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 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_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -23509,22 +23545,6 @@ 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mcscf.F:843:52: - - 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) - | 1 -...... - 891 | if (.not.rtdb_get(rtdb,'mcscf:prof',MT_LOG,1,omcscfprof)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mcscf.F:863:60: - - 863 | if (.not. rtdb_put(rtdb, 'mcscf:nclosed', mt_int, 1, nclosed)) - | 1 -...... - 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_b.F:222:52: 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) @@ -23541,6 +23561,22 @@ 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.F:843:52: + + 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) + | 1 +...... + 891 | if (.not.rtdb_get(rtdb,'mcscf:prof',MT_LOG,1,omcscfprof)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +mcscf.F:863:60: + + 863 | if (.not. rtdb_put(rtdb, 'mcscf:nclosed', mt_int, 1, nclosed)) + | 1 +...... + 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_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then @@ -23681,8 +23717,8 @@ 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... @@ -23706,14 +23742,13 @@ Compiling pre_misfit.F... Compiling pre_mkfrg.F... Compiling pre_mklist.F... -Compiling pre_mknoe.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_mksgm.F... +Compiling pre_mknoe.F... +Compiling pre_mkrst.F... Compiling pre_mkseq.F... pre_admin.F:178:72: @@ -23725,8 +23760,7 @@ 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_mksgm.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -23735,28 +23769,13 @@ 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling pre_mktop.F... +Compiling pre_modify.F... Compiling pre_multip.F... Compiling pre_namiup.F... Compiling pre_natyps.F... Compiling pre_nonbon.F... Compiling pre_nucleic.F... -Compiling pre_orient.F... -Compiling pre_params.F... -Compiling pre_parcnv.F... -Compiling pre_paths.F... -Compiling pre_paths2.F... -Compiling pre_pdbseq.F... -Compiling pre_pdbsiz.F... -pre_input.F:1239:72: - - 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') - | 1 -Warning: Missing actual argument for argument '_formal_5' at (1) -pre_input.F:1240:72: - - 1240 | if(.not.inp_i(jcolgrp)) call md_abort('pre_input collapse_group') - | 1 -Warning: Missing actual argument for argument '_formal_5' at (1) pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -23777,6 +23796,24 @@ 14 | character*1 altloc,chain | ^ note: 'chain[1]{lb: 1 sz: 1}' was declared here +Compiling pre_orient.F... +Compiling pre_params.F... +Compiling pre_parcnv.F... +Compiling pre_paths.F... +Compiling pre_paths2.F... +Compiling pre_pdbseq.F... +Compiling pre_pdbsiz.F... +Compiling pre_protein.F... +pre_input.F:1239:72: + + 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') + | 1 +Warning: Missing actual argument for argument '_formal_5' at (1) +pre_input.F:1240:72: + + 1240 | if(.not.inp_i(jcolgrp)) call md_abort('pre_input collapse_group') + | 1 +Warning: Missing actual argument for argument '_formal_5' at (1) pre_input.F:1874:57: 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) @@ -23817,7 +23854,6 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling pre_protein.F... Compiling pre_rdgeom.F... Compiling pre_rdpdb.F... Compiling pre_rstmod.F... @@ -23831,12 +23867,8 @@ Compiling pre_rotate.F... Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... -Compiling pre_select.F... Compiling pre_rtdbsq.F... -Compiling pre_seqsiz.F... -Compiling pre_sgmndx.F... -Compiling pre_sgmfil.F... -Compiling pre_sgmnum.F... +Compiling pre_select.F... pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -23877,12 +23909,21 @@ 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_seqsiz.F... +Compiling pre_sgmfil.F... +pre_select.F:45:40: + + 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) + | 1 +Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) +Compiling pre_sgmndx.F... 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] +Compiling pre_sgmnum.F... pre_collaps.F:278:72: 278 | xs(k,i)=xs(k,i)+root*tran(k) @@ -23893,11 +23934,6 @@ 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) | ^ note: 'tran[2]' was declared here -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_sgmsiz.F... Compiling pre_short.F... Compiling pre_slvnum.F... @@ -23907,20 +23943,20 @@ Compiling pre_task.F... Compiling pre_term.F... Compiling pre_third.F... -Compiling pre_topsiz.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_wrtpov.F... Compiling pre_wrtsgm.F... -Compiling pre_wrtxyz.F... Compiling pre_wrttop.F... +Compiling pre_wrtxyz.F... Compiling pre_impctr.F... pre_ffield.F:264:9: @@ -23965,6 +24001,30 @@ Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... Compiling esp_jacobi.F... +esp_rtdbin.F:67:53: + + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + | 2 +...... + 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_rtdbin.F:176:51: + + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + | 2 +...... + 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_rtdbin.F:182:54: + + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + | 2 +...... + 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)) @@ -23997,30 +24057,6 @@ 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -esp_rtdbin.F:67:53: - - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 - | 2 -...... - 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_rtdbin.F:176:51: - - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 - | 2 -...... - 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_rtdbin.F:182:54: - - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 - | 2 -...... - 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) make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/esp' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/esp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libesp.lock @@ -24064,9 +24100,9 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' Compiling xc_d2expl.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' Compiling hess_anal.F... Compiling hess_init.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' Compiling hess_energyinit.F... Compiling hess_check.F... Compiling nucdd_cont.F... @@ -24126,6 +24162,14 @@ 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)) @@ -24142,14 +24186,6 @@ 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) @@ -24261,6 +24297,9 @@ Compiling selci_check.f... Compiling davids.F... Compiling sigma.F... +Compiling conf.F... +Compiling ci.F... +Compiling initci.F... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -24319,13 +24358,27 @@ 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 conf.F... -Compiling ci.F... -Compiling load.F... Compiling rdhead.F... -Compiling initci.F... +Compiling load.F... Compiling loada.F... Compiling mkinta.F... +Compiling pconls.F... +Compiling makeh.F... +Compiling mkindb.f... +Compiling eij.F... +Compiling eijeji.F... +Compiling makehd.F... +Compiling makef.F... +Compiling loadg.F... +Compiling getij.F... +Compiling makehs.F... +Compiling eirerj.F... +Compiling loadab.F... +Compiling couple.c... +Compiling gtijkl.F... +Compiling eijkj.F... +Compiling makhdb.F... +Compiling eijil.F... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) @@ -24344,49 +24397,8 @@ 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) | 1 Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) -Compiling pconls.F... -Compiling mkindb.f... -Compiling makeh.F... -Compiling eij.F... -Compiling eijeji.F... -Compiling makehd.F... -Compiling makef.F... -Compiling loadg.F... -Compiling getij.F... -Compiling makehs.F... -Compiling eirerj.F... -Compiling loadab.F... -Compiling couple.c... -Compiling gtijkl.F... -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 eijkj.F... -Compiling makhdb.F... -Compiling eijil.F... -Compiling eijkl.F... Compiling mknsneed.F... -Compiling putinb.F... -Compiling ointer.F... -Compiling inicij.F... -Compiling oeq.f... +Compiling eijkl.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -24405,6 +24417,7 @@ 171 | if (.not. rtdb_get(rtdb,'scf:nopen', mt_int, 1, nopen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling putinb.F... conf.F:56:72: 56 | call selci_start(rtdb, title, q(irefo)) @@ -24430,17 +24443,69 @@ 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 inicij.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 ointer.F... +Compiling oeq.f... Compiling selci_select.F... +Compiling selci.F... Compiling ptidy.F... Compiling anal.F... -Compiling selci.F... Compiling mkindx.F... Compiling slect.F... Compiling tester.F... Compiling mkdele.F... -Compiling mkvc.F... -Compiling e0mp2.F... -Compiling mpdele.F... +ptidy.F:46:22: + + 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) + | 2 +...... + 46 | call snd(23, ept, mdtob(nroot), node0, isync) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ptidy.F:49:22: + + 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) + | 2 +...... + 49 | call snd(26, irange, mitob(21), node0, isync) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ptidy.F:74:25: + + 64 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 74 | call rcv(23, eptn, mdtob(nroot), len, islave, node, isync) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ptidy.F:78:25: + + 64 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) selci_select.F:45:24: 43 | call ga_brdcst(81,nconmx,mitob(1),0) @@ -24457,12 +24522,10 @@ 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling mkvc.F... +Compiling e0mp2.F... +Compiling mpdele.F... Compiling stool.F... -Compiling restk.F... -Compiling restin.F... -Compiling orbanal.F... -Compiling selci_hpp.F... -Compiling mxma.f... selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -24495,38 +24558,11 @@ 228 | $ mt_dbl, nroot, rootspt)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ptidy.F:46:22: - - 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) - | 2 -...... - 46 | call snd(23, ept, mdtob(nroot), node0, isync) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ptidy.F:49:22: - - 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) - | 2 -...... - 49 | call snd(26, irange, mitob(21), node0, isync) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ptidy.F:74:25: - - 64 | call rcv(21, new, mitob(1), len, islave, node, isync) - | 2 -...... - 74 | call rcv(23, eptn, mdtob(nroot), len, islave, node, isync) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ptidy.F:78:25: - - 64 | call rcv(21, new, mitob(1), len, islave, node, isync) - | 2 -...... - 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling restk.F... +Compiling restin.F... +Compiling orbanal.F... +Compiling selci_hpp.F... +Compiling mxma.f... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -24601,24 +24637,6 @@ 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dplot_dos.F:86:11: - - 84 | & 1,nstep)) nstep=1000 - | 2 - 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, - 86 | & 1,sigma)) sigma=0.025d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ao_rdm_read.F:123:72: - - 123 | return - | ^ -Warning: '__result_ao_rdm_read' may be used uninitialized [-Wmaybe-uninitialized] -ao_rdm_read.F:1:34: - - 1 | logical function ao_rdm_read(filename,basis, g_dens) - | ^ -note: '__result_ao_rdm_read' was declared here get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -24666,6 +24684,24 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ao_rdm_read.F:123:72: + + 123 | return + | ^ +Warning: '__result_ao_rdm_read' may be used uninitialized [-Wmaybe-uninitialized] +ao_rdm_read.F:1:34: + + 1 | logical function ao_rdm_read(filename,basis, g_dens) + | ^ +note: '__result_ao_rdm_read' was declared here +dplot_dos.F:86:11: + + 84 | & 1,nstep)) nstep=1000 + | 2 + 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, + 86 | & 1,sigma)) sigma=0.025d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -24799,23 +24835,23 @@ Compiling mp2_pijab_uhf.F... Compiling mp2_wijab_uhf.F... Compiling mp2_lai_uhf.F... -Compiling mp2_memory.F... 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: @@ -24930,8 +24966,8 @@ Compiling hnd_hyperfine_zora.F... Compiling hnd_gshift_zora.F... Compiling hnd_giaox_zora.F... -Compiling giao_aotomo.F... Compiling int_giao_1ega.F... +Compiling giao_aotomo.F... Compiling hnd_diag.F... Compiling hnd_spinspin.F... Compiling hnd_sdfc.F... @@ -24939,10 +24975,8 @@ Compiling hnd_dsoten.F... Compiling prop_atom.F... Compiling aoresponse_driver.F... -Compiling int_mpole_1ega.F... -Compiling aoresponse.F... Compiling aoresponse_driver_new.F... -Compiling aoresponse_beta.F... +Compiling int_mpole_1ega.F... prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -24951,6 +24985,22 @@ 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_spind.F:214:59: 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) @@ -24959,6 +25009,14 @@ 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_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -24975,14 +25033,6 @@ 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_elfmap.F:140:35: - - 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) - | 2 -...... - 140 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). hnd_elfmap.F:275:44: 274 | call ecce_print1('EField components',MT_DBL,elf,3) @@ -24990,22 +25040,7 @@ 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)). +Compiling aoresponse.F... hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -25022,8 +25057,7 @@ 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling aor_write_roadata.F... -Compiling aoresponse_beta2.F... +Compiling aoresponse_beta.F... hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -25032,10 +25066,11 @@ 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 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... hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) @@ -25060,23 +25095,6 @@ 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aor_r1_beta_anl.F... -hnd_mtpole.F:485:60: - - 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) - | 2 -...... - 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -aoresponse_beta.F:568:58: - - 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -25101,7 +25119,6 @@ 256 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling giao_b1_movecs.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -25122,14 +25139,17 @@ 45 | integer nblocks | ^ note: 'nblocks' was declared here -aoresponse.F:636:58: +Compiling aor_r1_beta.F... +Compiling aor_r1_beta_anl.F... +Compiling giao_b1_movecs.F... +hnd_mtpole.F:485:60: - 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 2 + 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) + | 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)). + 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 fiao_b1_movecs.F... hnd_mtpole.F:938:72: @@ -25141,17 +25161,15 @@ 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here -Compiling get_vecB1.F... -Compiling get_vecF1.F... -aoresponse_beta2.F:452:58: +aoresponse.F:636:58: - 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 + 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 2 ...... - 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling aor_get_fiaoints.F... +Compiling get_vecB1.F... fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -25160,6 +25178,32 @@ 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_beta.F:568:58: + + 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +aoresponse_beta2.F:452:58: + + 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling get_vecF1.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 aor_get_fiaoints.F... Compiling aor_get_giaoints.F... Compiling aoresponse_giao_rhs.F... wshldfile.F:296:72: @@ -25182,14 +25226,6 @@ 82 | integer lfn | ^ note: 'lfn' was declared here -giao_b1_movecs.F:355:26: - - 217 | & mt_int, 1,ndata)) call - | 2 -...... - 355 | & mt_log, 1,.true.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). wgshiftfile.F:316:72: 316 | open (lfn, file=fname_gshift, status='unknown') @@ -25200,9 +25236,6 @@ 85 | integer lfn | ^ note: 'lfn' was declared here -Compiling get_alfaorbeta_reim.F... -Compiling CalcPerturbedTDPmat1.F... -Compiling CalcPerturbedTDPmat1_opt.F... fiao_b1_movecs.F:217:26: 159 | & mt_int, 1,ndata)) call @@ -25211,18 +25244,10 @@ 217 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling get_alfaorbeta_reim.F... +Compiling CalcPerturbedTDPmat1.F... +Compiling CalcPerturbedTDPmat1_opt.F... Compiling localization_driver.F... -Compiling ibo_localization.F... -giaofock.F:930:72: - - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:31: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -25263,8 +25288,17 @@ 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 pm_localization.F... -Compiling hnd_vec_write.F... +giaofock.F:930:72: + + 930 | g_dens=g_dens0 + | ^ +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: + + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here +Compiling ibo_localization.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -25273,6 +25307,16 @@ 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)). +aor_get_giaoints.F:269:61: + + 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling pm_localization.F... +Compiling hnd_vec_write.F... Compiling giao_b1_movecs_tools.F... aor_r1_tensor.F:391:72: @@ -25284,20 +25328,34 @@ 128 | double precision ga_trace_diag,coeffre,coeffim | ^ note: 'coeffim' was declared here -Compiling raman_input.F... -Compiling task_raman.F... Compiling aor_r1_beta_anl_tools.F... -aor_get_giaoints.F:269:61: +Compiling task_raman.F... +hnd_giaox_zora.F:352:60: - 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 + 256 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 ...... - 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) + 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_giaox_zora.F:681:32: + + 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then + | 2 +...... + 681 | & mt_log,1,skip_cphf_ev_shield)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_giaox_zora.F:1072:61: + + 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) + | 2 + 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) + 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +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... localization_driver.F:496:53: 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) @@ -25314,6 +25372,8 @@ 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling waimfile.F... +Compiling hnd_eldmap_grid.F... raman_input.F:93:58: 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) @@ -25322,30 +25382,6 @@ 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:352:60: - - 256 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 -...... - 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:681:32: - - 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then - | 2 -...... - 681 | & mt_log,1,skip_cphf_ev_shield)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:1072:61: - - 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) - | 2 - 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) - 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling prop_moldenfile.F... Compiling prop_grid.F... Compiling prop_polfromsos.F... @@ -25357,6 +25393,14 @@ 111 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +waimfile.F:618:61: + + 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) + | 2 +...... + 618 | $ , MT_DBL,1,etot)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 @@ -25377,6 +25421,14 @@ 367 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here +prop_grid.F:38:55: + + 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then + | 2 +...... + 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -25387,14 +25439,6 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' 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)). get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -25435,6 +25479,14 @@ 23 | integer npol,ntot | ^ note: 'ntot' was declared here +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)). ibo_localization.F:633:9: 633 | if(noff+n1 > nbf) call errquit (pname// @@ -25465,14 +25517,22 @@ 66 | integer n1, n2, nsing, noff | ^ note: 'n2' declared here -prop_grid.F:38:55: +task_raman.F:525:51: - 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then - | 2 + 487 | & rmmodes*4, rminfo(1,1))) + | 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)). + 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)). hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -25497,14 +25557,6 @@ 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) -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)). raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -25541,52 +25593,6 @@ 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)). -hnd_hyperfine_zora.F:213:10: - - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:46: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:213:10: - - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:46: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:569:43: - - 569 | & skew*conv2MHz, - | ^ -Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:37:52: - - 37 | double precision a(6),axs(3,3),eig(3),conv2MHz - | ^ -note: 'conv2mhz' was declared here hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -25635,6 +25641,36 @@ 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 + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:46: + + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:213:10: + + 213 | if (ac_occ(1) .ne. ac_occ(2)) then + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:46: + + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:569:43: + + 569 | & skew*conv2MHz, + | ^ +Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:37:52: + + 37 | double precision a(6),axs(3,3),eig(3),conv2MHz + | ^ +note: 'conv2mhz' was declared here hnd_gshift_zora.F:5074:34: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -25772,14 +25808,6 @@ Compiling hnd_cosmo_lib.F... Compiling hnd_coschg.F... Compiling cosmo_thomson.F... -cosmo_input.F:181:51: - - 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 181 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cosmo_def_radii.F:271:52: 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -25788,6 +25816,14 @@ 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +cosmo_input.F:181:51: + + 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 +...... + 181 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). grad_hnd_cos.F:197:23: 188 | $ dbl_mb(k_rad)) @@ -26774,78 +26810,6 @@ 1987 | call srfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dB_pfft.F:4018:35: - - 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) - | 2 -...... - 4018 | call ycopy(4*nfft3d(1)*aqmax,0.0d0,0,dcpl_mb(atmp(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2615:24: - - 2615 | call drfftf(nx,A(1,i),tmpx) - | 1 -...... - 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2615:31: - - 2615 | call drfftf(nx,A(1,i),tmpx) - | 1 -...... - 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2953:27: - - 2953 | call dcfftf(ny,A(1,i),tmpy) - | 1 -...... - 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2953:34: - - 2953 | call dcfftf(ny,A(1,i),tmpy) - | 1 -...... - 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3468:27: - - 3468 | call dcfftb(nz,A(1,i),tmpz) - | 1 -...... - 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3468:34: - - 3468 | call dcfftb(nz,A(1,i),tmpz) - | 1 -...... - 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3828:24: - - 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) - | 2 -...... - 3828 | call drfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3828:31: - - 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) - | 2 -...... - 3828 | call drfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -26932,6 +26896,78 @@ 2508 | call dcfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:4018:35: + + 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) + | 2 +...... + 4018 | call ycopy(4*nfft3d(1)*aqmax,0.0d0,0,dcpl_mb(atmp(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2615:24: + + 2615 | call drfftf(nx,A(1,i),tmpx) + | 1 +...... + 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2615:31: + + 2615 | call drfftf(nx,A(1,i),tmpx) + | 1 +...... + 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2953:27: + + 2953 | call dcfftf(ny,A(1,i),tmpy) + | 1 +...... + 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2953:34: + + 2953 | call dcfftf(ny,A(1,i),tmpy) + | 1 +...... + 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3468:27: + + 3468 | call dcfftb(nz,A(1,i),tmpz) + | 1 +...... + 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3468:34: + + 3468 | call dcfftb(nz,A(1,i),tmpz) + | 1 +...... + 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3828:24: + + 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) + | 2 +...... + 3828 | call drfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3828:31: + + 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) + | 2 +...... + 3828 | call drfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dBs-mpi.F:663:24: 90 | > tmp1(int_mb(i1_start(1,nb)+1-1)), @@ -28428,8 +28464,8 @@ 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... -Compiling ion_FixIon.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... Compiling incell2.f... Compiling incell3.f... @@ -28687,8 +28723,13 @@ Compiling lyp_correlation.c... Compiling hamann.c... Compiling troullier.c... -hgh_parse.c: In function 'hgh_parse_': Compiling xpansion.c... +Compiling gaussj.c... +Compiling vanderbilt.c... +Compiling xpansion2.c... +Compiling psp1d.c... +Compiling generate_rho_semicore.c... +hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; | ^~~~~ @@ -28713,12 +28754,8 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ -Compiling gaussj.c... -Compiling vanderbilt.c... -Compiling xpansion2.c... -Compiling psp1d.c... +Compiling debug.c... grids.c: In function 'dealloc_Grid': -Compiling generate_rho_semicore.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); | ~~^ ~~~~ @@ -28731,83 +28768,37 @@ | | | | | double * | long unsigned int -Compiling debug.c... -Compiling rtroullier.c... Compiling rhamann.c... -Compiling rpsp.c... +pauli.c: In function 'R_Pauli_Fixed_E': +zora.c: In function 'R_ZORA': 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': -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; - | ^~ -Making all in paw_atom -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, - | ^ -pauli.c: In function 'R_Pauli_Fixed_E': -dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] - 457 | L2, L0, +zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] + 45 | L2, L0, | ^~ pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 365 | node, | ^~~~ -cpi_parse.c: In function 'cpi_parse_': -dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] - 449 | int i, j, iteration, node, Ninf, Ngrid; - | ^~~~ -cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 99 | int argc,value; - | ^~~~ -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' -qmmm_parse.c: In function 'qmmm_parse_': -qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 93 | int argc; - | ^~~~ -qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] - 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; - | ^~~~~~~ -perdew_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; - | ^~~~~~~~~ -teter_parse.c: In function 'teter_parse_': -teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 101 | int argc; - | ^~~~ -teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] - 90 | double r0,xx; - | ^~ -In file included from pspsolve.c:19: -rpspsolve.c: In function 'rpspsolve_': -rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] - 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); - | ^~~~~~~~ +Compiling rtroullier.c... +dirac.c: In function 'R_Dirac_Fixed_E': +zora.c: In function 'R_ZORA_Fixed_E': +dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] + 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; + | ^~ +zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] + 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; + | ^~ +dft.c: In function 'R_Screening_Cut': +dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] + 140 | int k,NN,n0,n1=0; + | ^~ carter_parse.c: In function 'carter_parse_': -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; - | ^ carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; | ^~~~ +dirac.c: In function 'R_Dirac_FixedLogDeriv': carter_parse.c:89:35: warning: unused variable 'e999' [-Wunused-variable] 89 | double r2well,rcore[10],e99,e999; | ^~~~ @@ -28835,10 +28826,6 @@ carter_parse.c:81:7: warning: unused variable 'psil' [-Wunused-variable] 81 | **psil, | ^~~~ -zora.c: In function 'R_ZORA': -zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] - 45 | L2, L0, - | ^~ carter_parse.c:80:66: warning: unused variable 'sc_drhol' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~~ @@ -28851,6 +28838,9 @@ carter_parse.c:80:37: warning: unused variable 'sc_rho' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~ +dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] + 459 | sum, a, scale, m1scale, + | ^~~~~ carter_parse.c:80:30: warning: unused variable 'tmp2' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~ @@ -28869,10 +28859,64 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ -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: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, + | ^~ +In file included from pspsolve.c:19: +rpspsolve.c: In function 'rpspsolve_': +rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] + 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); + | ^~~~~~~~ +rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] + 449 | int i, j, iteration, node, Ninf, Ngrid; + | ^~~~ +cpi_parse.c: In function 'cpi_parse_': +cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 99 | int argc,value; + | ^~~~ +teter_parse.c: In function 'teter_parse_': +teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 101 | int argc; + | ^~~~ +teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] + 90 | double r0,xx; + | ^~ +perdew_wang.c: In function 'R_Perdew_Wang': +perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] + 46 | double sevensixth; + | ^~~~~~~~~~ +perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 45 | double onesixth; + | ^~~~~~~~ +perdew_zunger.c: In function 'R_Perdew_Zunger': +perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] + 56 | double two_to_onethird; + | ^~~~~~~~~~~~~~~ +perdew_zunger.c:55:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 55 | double onethird,fourthird,twothird; + | ^~~~~~~~ +perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] + 55 | double onethird,fourthird,twothird; + | ^~~~~~~~~ +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; + | ^~~~~~~ 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; @@ -28883,6 +28927,13 @@ 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': +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; @@ -28894,33 +28945,14 @@ pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ -atom.c: In function 'solve_Atom': -atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] - 314 | int it, converged, sz; - | ^~ -get_word.c: In function 'get_line': -dft.c: In function 'R_Screening_Cut': -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; - | ^ -dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] - 140 | int k,NN,n0,n1=0; - | ^~ -atom.c: In function 'solve_Scattering_State_Atom': -atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] - 546 | int 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; | ^~~~~~~~ -atom.c: In function 'print_Atom': -atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] - 640 | int i, st; - | ^~ +atom.c: In function 'solve_Atom': +atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] + 314 | int it, converged, sz; + | ^~ 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; @@ -28955,21 +28987,32 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ -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_Scattering_State_Atom': +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; + | ^~~~~~~~~~~ +atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] + 546 | int st; + | ^~ +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; + | ^ +atom.c: In function 'print_Atom': +atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] + 640 | int i, st; + | ^~ 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; | ^~~ -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 '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; @@ -28978,32 +29021,29 @@ xpansion2.c:115:27: warning: variable 'r9' set but not used [-Wunused-but-set-variable] 115 | double r1,r2,r3,r5,r7,r9; | ^~ +troullier.c: In function 'solve_Troullier': xpansion2.c: In function 'ddddp_xpansion2': +troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 191 | double al,amesh,rmax,Zion; + | ^~~~~ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -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; - | ^~~~~~~~~~~ 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; | ^~~~~ -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; - | ^~~~~~~~ rhamann.c: In function 'Suggested_Param_RelHamann': rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; | ^~~~ +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-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; @@ -29021,10 +29061,18 @@ 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; - | ^~~~~ +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) @@ -29038,25 +29086,6 @@ 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; - | ^~ -hamann.c: In function 'solve_Hamann': -hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] - 455 | R_Screening_Cut(Vc); - | ^~~~~~~~~~~~~~~~~~~ -hamann.c:209:23: note: 'w1l_prime' was declared here - 209 | double *w1l,*w1l_prime, - | ^~~~~~~~~ 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); @@ -29064,6 +29093,13 @@ rhamann.c:193:17: note: 'w1l_prime' was declared here 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; | ^~~~~~~~~ +hamann.c: In function 'solve_Hamann': +hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] + 455 | R_Screening_Cut(Vc); + | ^~~~~~~~~~~~~~~~~~~ +hamann.c:209:23: note: 'w1l_prime' was declared here + 209 | double *w1l,*w1l_prime, + | ^~~~~~~~~ schrodin.c: In function 'R_Schrodinger': schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); @@ -29078,6 +29114,7 @@ xpansion.c:281:12: note: 'ddelta' was declared here 281 | double ddelta; | ^~~~~~ +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_c12': xpansion.c:434:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] 434 | ddelta = -fdnew*ddelta/(fdnew-fdold); @@ -29085,7 +29122,6 @@ xpansion.c:376:12: note: 'ddelta' was declared here 376 | double ddelta; | ^~~~~~ -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' 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; @@ -29116,6 +29152,14 @@ Compiling paw_output.c... Compiling paw_sdir.c... Compiling paw_my_memory.c... +paw_atom.c: In function 'paw_init_paw_atom': +paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 316 | double *rgrid; + | ^~~~~ +paw_scattering.c: In function 'paw_solve_paw_scattering': +paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 110 | int Ngrid; + | ^~~~~ paw_basis.c: In function 'paw_init_paw_basis': paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 116 | double *rgrid; @@ -29136,7 +29180,6 @@ 1453 | int Ngrid; | ^~~~~ paw_atom_driver.c: In function 'paw_atom_driver_': -paw_atom.c: In function 'paw_init_paw_atom': paw_atom_driver.c:116:11: warning: unused variable 'full_filename' [-Wunused-variable] 116 | char *full_filename = (char *) malloc(m9+25+5); | ^~~~~~~~~~~~~ @@ -29155,9 +29198,6 @@ paw_atom_driver.c:99:13: warning: unused variable 'w' [-Wunused-variable] 99 | char *w,*tc; | ^ -paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 316 | double *rgrid; - | ^~~~~ paw_atom_driver.c:96:32: warning: unused variable 'pi' [-Wunused-variable] 96 | double rchrg,fchrg,qchrg,pi; | ^~ @@ -29236,6 +29276,13 @@ paw_atom_driver.c:86:30: warning: unused variable 'tmp2' [-Wunused-variable] 86 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~ +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_atom_driver.c:86:24: warning: unused variable 'tmp' [-Wunused-variable] 86 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~ @@ -29293,18 +29340,14 @@ 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_scattering.c: In function 'paw_solve_paw_scattering': -paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 110 | int Ngrid; - | ^~~~~ -paw_orbitals.c: In function 'paw_solve_scattering_orbitals': paw_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_orbitals.c: In function 'paw_solve_scattering_orbitals': +paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 453 | double *rgrid; + | ^~~~~ paw_potential.c: In function 'paw_print_paw_potential_to_file': paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] 649 | fclose(fp); @@ -29312,13 +29355,6 @@ 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]); @@ -29425,6 +29461,9 @@ 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... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -29432,9 +29471,6 @@ 61 | call Parallel_Brdcst_values(MASTER,9,unita) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling nwpw_emachine.c... -Compiling BA_memory.F... -Compiling nwpw_expression.F... Compiling btdb.F... Compiling beom.F... Compiling task_paulsmatrix.F... @@ -29448,7 +29484,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling nwpw_cosmo.F... Compiling nwpw_born.F... -Compiling nwpw_fftpack3d.F... +Compiling nwpw_cdft.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -29457,7 +29493,15 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling 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; + | ^~~~~~~ +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_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) @@ -29514,14 +29558,6 @@ 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_talker.c: In function 'nwpw_talker_': -nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] - 62 | int sock = 0, valread; - | ^~~~~~~ -nwpw_talker.c: In function 'nwpw_listener_': -nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] - 250 | int sock = 0, valread; - | ^~~~~~~ nwpw_emachine.c: In function 'nwpw_gencode': nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; @@ -29533,14 +29569,6 @@ 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_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -29565,6 +29593,14 @@ 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_cdft.F:65:32: 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) @@ -31174,8 +31210,8 @@ Making all in FEFF6L make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs/FEFF6L' -Compiling md_xs_input.F... Compiling feff6Lib.F... +Compiling md_xs_input.F... Compiling md_xs.F... md_xs_input.F:125:50: @@ -31361,11 +31397,6 @@ 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... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -31376,17 +31407,20 @@ 104 | double precision zeta, ccc | ^ note: 'ccc' was declared here -Compiling nwpwxcP_xc_b97.c... +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_x_b97.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_x_ssbD_1.F... Compiling nwpwxc_c_perdew81.F... -Compiling nwpwxc_c_perdew86.F... -Compiling nwpwxc_x_pw91.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; @@ -31394,14 +31428,28 @@ 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_perdew86.F... +Compiling nwpwxc_x_pw91.F... Compiling nwpwxc_x_pw6.F... Compiling nwpwxc_x_b86b.F... +Compiling nwpwxc_x_scan.F... Compiling nwpwxc_c_scan.F... ./build_dftd3a.sh -Compiling nwpwxc_x_scan.F... using existing dftd3.tgz patching file nwpwxc_vdw3a.F Compiling nwpwxc_vdw3a.F... +nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] + 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here + 553 | double Gec_b0_rb,Gec_b0_rbrb; + | ^~~~~~~~~ +nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] + 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here + 552 | double Gec_a0_ra,Gec_a0_rara; + | ^~~~~~~~~ nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) @@ -31423,18 +31471,6 @@ 612 | if (np.gt.1) call GA_DGOP(9+MSGDBL,cc6ab,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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:1311:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -31791,14 +31827,6 @@ 805 | call ycopy(n*n,0.0d0,0,MM,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -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_filename.F:92:26: 91 | call iwrite(6,version,1) @@ -31861,6 +31889,14 @@ 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_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_filename.F:235:25: 75 | call iread(5,version,1) @@ -32656,10 +32692,10 @@ Compiling pw92c.f... Compiling vs98.f... Compiling tpss03.f... -Compiling scan.f... Compiling r2scan.f... -Compiling pbe96x.f... +Compiling scan.f... Compiling pw91c.f... +Compiling pbe96x.f... Compiling pbe96c.f... Compiling m06.f... Compiling m06-l.f... @@ -32679,6 +32715,66 @@ 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 v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -32779,66 +32875,7 @@ 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 +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' Compiling vdw-DF.F... Compiling vdw_DF_kernel.F... Compiling vdw_DF_get_qmesh_filename.F... @@ -32860,7 +32897,6 @@ 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) | 1 Warning: Type mismatch in argument 'ufunc' at (1); passed REAL(8) to COMPLEX(8) -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' make[8]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -33200,6 +33236,26 @@ 854 | call Pack_c_pack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +psp_U.F:825:72: + + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:38: + + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^ +note: 'density' declared here +psp_U.F:825:72: + + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:38: + + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^ +note: 'density' declared here psp_olddebug.F:227:72: 227 | > dbl_mb(sum(1)+3*(n-1))) @@ -33230,26 +33286,6 @@ 35 | integer G(3),npack1,nion,nu | ^ note: 'g[2]' was declared here -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:38: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^ -note: 'density' declared here -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:38: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^ -note: 'density' declared here paw.F:379:72: 379 | > dbl_mb(psp_fmm_Mlm(1)),1) @@ -33940,30 +33976,46 @@ 79 | call ycopy(max_list*max_list,B,1,A,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -pspw_lmbfgs3.F:80:40: +pspw_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:83:32: +pspw_lmbfgs2.F:102:35: - 59 | call yscal(ngras,(-1.0d0),g,1) - | 2 + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 ...... - 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:102:51: + + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) @@ -33972,14 +34024,6 @@ 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F: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_lmbfgs.F:93:40: 30 | call pspw_Grsm_list_store(2*m-1,g) @@ -33996,14 +34040,6 @@ 111 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(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_lmbfgs.F:116:39: 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) @@ -34020,21 +34056,21 @@ 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:102:35: +pspw_lmbfgs3.F:80:40: - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 ...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 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_lmbfgs2.F:102:51: +pspw_lmbfgs3.F:93:25: - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 + 86 | > dbl_mb(ss(1)), + | 2 ...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 + 93 | > s, + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_rmmdiis.F:144:41: @@ -34189,6 +34225,10 @@ Compiling integrate_d_stress_new.F... Compiling kbppv3e.F... Compiling kbppv3e_stress.F... +Compiling integrate_kbppv3e.f... +Compiling integrate_kbppv3e_new.f... +Compiling integrate_kbppv3e_ray.f... +Compiling integrate_e_stress.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -34197,10 +34237,6 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling integrate_kbppv3e.f... -Compiling integrate_kbppv3e_new.f... -Compiling integrate_kbppv3e_ray.f... -Compiling integrate_e_stress.F... Compiling integrate_e_stress_new.F... Compiling integrate_e_stress_ray.F... kbppv3-stress.F:100:27: @@ -34226,22 +34262,6 @@ 322 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_formatter.F:78:33: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 78 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_formatter.F:98:58: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hghppv1.F:121:27: 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -34290,110 +34310,53 @@ 382 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:117:48: +kbpp_orb.F:103:48: - 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) + 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... - 117 | call Parallel_Brdcst_values(MASTER,msglen,rc) + 103 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pawppv1.F:426:23: +kbpp_orb.F:275:23: - 424 | call iwrite(2,psp_type,1) + 274 | call iwrite(2,version,1) | 2 - 425 | call iwrite(2,version,1) - 426 | call iwrite(2,ngrid,3) + 275 | 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:430:23: - - 427 | call dwrite(2,unita,9) - | 2 -...... - 430 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:431:23: - - 427 | call dwrite(2,unita,9) - | 2 -...... - 431 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:448:41: - - 427 | call dwrite(2,unita,9) - | 2 -...... - 448 | 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) -pawppv1.F:450:23: - - 427 | call dwrite(2,unita,9) - | 2 -...... - 450 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:461:23: - - 427 | call dwrite(2,unita,9) - | 2 -...... - 461 | call dwrite(2,core_kin_energy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:462:23: - - 427 | call dwrite(2,unita,9) - | 2 -...... - 462 | call dwrite(2,core_ion_energy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:467:23: - - 427 | call dwrite(2,unita,9) - | 2 -...... - 467 | call dwrite(2,log_amesh,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:468:23: +kbpp_orb.F:280:23: - 427 | call dwrite(2,unita,9) + 276 | call dwrite(2,unita,9) | 2 ...... - 468 | call dwrite(2,r1,1) + 280 | call dwrite(2,rcut,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:469:23: +kbpp_orb.F:281:23: - 427 | call dwrite(2,unita,9) + 276 | call dwrite(2,unita,9) | 2 ...... - 469 | call dwrite(2,rmax,1) + 281 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:470:23: +psp_formatter.F:78:33: - 427 | call dwrite(2,unita,9) - | 2 + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 ...... - 470 | call dwrite(2,sigma,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:471:23: + 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: - 427 | call dwrite(2,unita,9) - | 2 + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 ...... - 471 | call dwrite(2,zion,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) + 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)) @@ -34458,35 +34421,84 @@ 393 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_orb.F:103:48: +pawppv1.F:117:48: - 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) + 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... - 103 | call Parallel_Brdcst_values(MASTER,msglen,rc) + 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_orb.F:275:23: +pawppv1.F:426:23: - 274 | call iwrite(2,version,1) + 424 | call iwrite(2,psp_type,1) | 2 - 275 | call iwrite(2,ngrid,3) + 425 | call iwrite(2,version,1) + 426 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_orb.F:280:23: +pawppv1.F:430:23: - 276 | call dwrite(2,unita,9) + 427 | call dwrite(2,unita,9) | 2 ...... - 280 | call dwrite(2,rcut,1) + 430 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_orb.F:281:23: +pawppv1.F:431:23: - 276 | call dwrite(2,unita,9) + 427 | call dwrite(2,unita,9) | 2 ...... - 281 | call dwrite(2,lmbda,1) + 431 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pawppv1.F:448:41: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 448 | 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) +pawppv1.F:450:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 450 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pawppv1.F:461:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 461 | call dwrite(2,core_kin_energy,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pawppv1.F:462:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 462 | call dwrite(2,core_ion_energy,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pawppv1.F:467:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 467 | call dwrite(2,log_amesh,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pawppv1.F:468:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 468 | call dwrite(2,r1,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3d_stress.F:102:27: @@ -34497,6 +34509,22 @@ 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)). +pawppv1.F:469:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 469 | call dwrite(2,rmax,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pawppv1.F:470:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 470 | call dwrite(2,sigma,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3d_stress.F:106:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -34505,6 +34533,14 @@ 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) +pawppv1.F:471:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 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_stress.F:321:23: 320 | call iwrite(2,version,1) @@ -34551,84 +34587,84 @@ 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) -kbppv3d.F:431:23: +kbppv3e.F:405:23: - 429 | call iwrite(2,psp_type,1) + 403 | call iwrite(2,psp_type,1) | 2 - 430 | call iwrite(2,version,1) - 431 | call iwrite(2,ngrid,3) + 404 | call iwrite(2,version,1) + 405 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d.F:434:23: +kbppv3e.F:408:23: - 432 | call dwrite(2,unita,9) + 406 | call dwrite(2,unita,9) | 2 - 433 | call cwrite(2,atom,2) - 434 | call dwrite(2,amass,1) + 407 | call cwrite(2,atom,2) + 408 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3d.F:435:23: +kbppv3e.F:409:23: - 432 | call dwrite(2,unita,9) + 406 | call dwrite(2,unita,9) | 2 ...... - 435 | call dwrite(2,zv,1) + 409 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3d.F:452:41: +kbppv3e.F:425:41: - 432 | call dwrite(2,unita,9) + 406 | call dwrite(2,unita,9) | 2 ...... - 452 | if (version.eq.4) call dwrite(2,rlocal,1) + 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:405:23: +kbppv3e.F:426:23: - 403 | call iwrite(2,psp_type,1) + 406 | call dwrite(2,unita,9) | 2 - 404 | call iwrite(2,version,1) - 405 | call iwrite(2,ngrid,3) +...... + 426 | call dwrite(2,rcore,1) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d.F:453:23: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3d.F:431:23: - 432 | call dwrite(2,unita,9) + 429 | call iwrite(2,psp_type,1) | 2 -...... - 453 | call dwrite(2,rcore,1) + 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) (rank-1 and scalar) -kbppv3e.F:408:23: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3d.F:434:23: - 406 | call dwrite(2,unita,9) + 432 | call dwrite(2,unita,9) | 2 - 407 | call cwrite(2,atom,2) - 408 | call dwrite(2,amass,1) + 433 | call cwrite(2,atom,2) + 434 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:409:23: +kbppv3d.F:435:23: - 406 | call dwrite(2,unita,9) + 432 | call dwrite(2,unita,9) | 2 ...... - 409 | call dwrite(2,zv,1) + 435 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:425:41: +kbppv3d.F:452:41: - 406 | call dwrite(2,unita,9) + 432 | call dwrite(2,unita,9) | 2 ...... - 425 | if (version.eq.4) call dwrite(2,rlocal,1) + 452 | if (version.eq.4) call dwrite(2,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:426:23: +kbppv3d.F:453:23: - 406 | call dwrite(2,unita,9) + 432 | call dwrite(2,unita,9) | 2 ...... - 426 | call dwrite(2,rcore,1) + 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3d.F:297:72: @@ -34725,8 +34761,8 @@ Compiling pspw_translate.F... Compiling expand_cell.F... Compiling wvfnc_expand_cell.F... -Compiling band_reformat_c_wvfnc.F... Compiling makenodefunctions.F... +Compiling band_reformat_c_wvfnc.F... v_wvfnc_new.F:60:20: 59 | call iwrite(6,version,1) @@ -34758,107 +34794,130 @@ 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)). -v_wvfnc_init.F:46:59: - - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_convert_restricted.F:60:19: +wvfnc_ionize.F:84:19: - 59 | call iread(5,version,1) + 83 | call iread(5,version,1) | 2 - 60 | 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_convert_restricted.F:63:19: +wvfnc_ionize.F:87:19: - 59 | call iread(5,version,1) + 83 | call iread(5,version,1) | 2 ...... - 63 | 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_convert_restricted.F:78:20: +wvfnc_ionize.F:102:20: - 77 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 - 78 | call iwrite(6,ngrid,3) + 102 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:81:20: +wvfnc_ionize.F:105:20: - 77 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 ...... - 81 | call iwrite(6,nne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:90:20: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,ngrid,3) + 105 | call iwrite(6,nne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:102:23: +wvfnc_ionize.F:128:23: - 61 | call dread(5,unita,9) + 85 | call dread(5,unita,9) | 2 ...... - 102 | 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_convert_restricted.F:105:24: +wvfnc_ionize.F:134:26: - 79 | call dwrite(6,unita,9) - | 2 + 103 | call dwrite(6,unita,9) + | 2 ...... - 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_init.F:93:20: +wvfnc_reformat.F:67:19: - 89 | call iwrite(6,version,1) - | 2 -...... - 93 | call iwrite(6,ne,2) - | 1 + 66 | call iread(5,version,1) + | 2 + 67 | call iread(5,ngrid,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:115:19: +wvfnc_reformat.F:70:19: - 59 | call iread(5,version,1) + 66 | call iread(5,version,1) | 2 ...... - 115 | call iread(5,ngrid,3) + 70 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:118:19: +wvfnc_reformat.F:82:20: - 59 | call iread(5,version,1) - | 2 + 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 ...... - 118 | call iread(5,ne,2) - | 1 + 85 | call iwrite(6,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:103:22: +wvfnc_reformat.F:122:24: - 91 | call dwrite(6,unita,9) - | 2 + 68 | call dread(5,unita,9) + | 2 ...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_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)). +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_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_expander.F:63:19: 62 | call iread(5,version,1) @@ -34905,37 +34964,76 @@ 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_init.F:56:57: +wvfnc_convert_restricted.F:60:19: - 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) - | 2 + 59 | call iread(5,version,1) + | 2 + 60 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_convert_restricted.F:63:19: + + 59 | call iread(5,version,1) + | 2 ...... - 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: + 63 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_convert_restricted.F:78:20: - 114 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 - 115 | call iwrite(6,ngrid,3) + 78 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:118:20: +wvfnc_convert_restricted.F:81:20: - 114 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 ...... - 118 | call iwrite(6,ne,2) + 81 | call iwrite(6,nne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:141:22: +wvfnc_convert_restricted.F:102:23: - 116 | call dwrite(6,unita,9) - | 2 + 61 | call dread(5,unita,9) + | 2 ...... - 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_convert_restricted.F:105:24: + + 79 | call dwrite(6,unita,9) + | 2 +...... + 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_convert_restricted.F:115:19: + + 59 | call iread(5,version,1) + | 2 +...... + 115 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_convert_restricted.F:118:19: + + 59 | call iread(5,version,1) + | 2 +...... + 118 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_init.F:46:59: + + 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) + | 2 +...... + 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). wvfnc_new.F:169:20: 168 | call iwrite(6,version,1) @@ -34959,6 +35057,13 @@ 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)). +v_wvfnc_init.F:90:20: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_new.F:297:30: 170 | call dwrite(6,unita,9) @@ -34967,6 +35072,14 @@ 297 | call dwrite(6,fz,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +v_wvfnc_init.F:93:20: + + 89 | call iwrite(6,version,1) + | 2 +...... + 93 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_new.F:299:30: 170 | call dwrite(6,unita,9) @@ -34975,6 +35088,14 @@ 299 | call dwrite(6,fy,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +v_wvfnc_init.F:103:22: + + 91 | call dwrite(6,unita,9) + | 2 +...... + 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_new.F:301:30: 170 | call dwrite(6,unita,9) @@ -34983,121 +35104,36 @@ 301 | call dwrite(6,fx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_init_input.F:244:43: - - 234 | > mt_int,1,nup)) - | 2 -...... - 244 | > mt_int,(4*nup+1),up_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -wvfnc_init_input.F:249:45: - - 234 | > mt_int,1,nup)) - | 2 -...... - 249 | > mt_int,(4*ndown+1),down_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -wvfnc_init_input.F:254:35: +wvfnc_init.F:56:57: - 234 | > mt_int,1,nup)) - | 2 + 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) + | 2 ...... - 254 | > mt_log,1,restricted)) - | 1 + 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -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_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_ionize.F:134:26: - - 103 | call dwrite(6,unita,9) - | 2 -...... - 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_reformat.F:82:20: +wvfnc_init.F:115:20: - 81 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 - 82 | 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) -wvfnc_reformat.F:85:20: +wvfnc_init.F:118:20: - 81 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 ...... - 85 | 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) -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: +wvfnc_init.F:141:22: - 83 | call dwrite(6,unita2,9) - | 2 + 116 | call dwrite(6,unita,9) + | 2 ...... - 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 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)). makenodefunctions.F:113:72: @@ -35292,6 +35328,16 @@ 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +silvestrelli_overlap_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) @@ -35300,14 +35346,14 @@ 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -silvestrelli_overlap_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 band_reformat_c_wvfnc.F:49:19: @@ -35420,16 +35466,6 @@ 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.F:60:72: - - 60 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:41:22: - - 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^ -note: 'rgrid' declared here silvestrelli_overlap.F:187:72: 187 | psis = rgrid(1) + n2ft3d @@ -35629,6 +35665,7 @@ Compiling bfgsminimizeABC.F... Compiling bybminimize0.F... Compiling bybminimize.F... +Compiling bybminimize2.F... pspw_energy.F:65:51: 49 | > runme)) @@ -35645,7 +35682,6 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling bybminimize2.F... Compiling sdminimize.F... Compiling nominimize.F... Compiling md_energy.F... @@ -35659,6 +35695,26 @@ 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +pspw_director.F:215:34: + + 215 | common /pspw_director_lines/ lines,nlines + | 1 +Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +pspw_director.F:179:34: + + 179 | common /pspw_director_lines/ lines,nlines + | 1 +Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +pspw_director.F:154:34: + + 154 | common /pspw_director_lines/ lines,nlines + | 1 +Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +pspw_director.F:135:34: + + 135 | common /pspw_director_lines/ lines,nlines + | 1 +Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] mmmdv1.F:719:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -35683,26 +35739,78 @@ 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: +cgoptimize1.F:716:25: - 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: + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 716 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgoptimize1.F:719:25: - 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: + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 719 | > 3,cdipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgoptimize1.F:729:25: - 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: + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 729 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgoptimize1.F:732:25: - 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] + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 732 | > 6,lstress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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) cgsdv5.F:709:25: 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -35767,38 +35875,6 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:716:25: - - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 716 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:719:25: - - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 719 | > 3,cdipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:729:25: - - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 729 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgoptimize1.F:732:25: - - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 732 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) @@ -35823,46 +35899,16 @@ 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) -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: +bybminimize.F:270:72: - 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: + 270 | deltae = Enew-Eold + | ^ +Warning: 'enew' may be used uninitialized [-Wmaybe-uninitialized] +bybminimize.F:45:21: - 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) + 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 @@ -35879,16 +35925,6 @@ 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here -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 cgoptimize1.F:429:13: 429 | if (opt_algorithm.eq.0) then @@ -35932,8 +35968,8 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling analysis_input.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling analysis.F... Compiling orb_pop.F... Compiling orb_pop_kawai.F... @@ -36180,14 +36216,14 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/cell_optimize' Making all in qmmm make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' Making all in pspw_LJ +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_qmmm_input.F... Compiling pspw_qmmm.F... Compiling pspw_2qmmm.F... -Compiling pspw_springs.F... make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' +Compiling pspw_springs.F... pspw_qmmm_input.F:170:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) @@ -36295,8 +36331,8 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' Making all in pspw_Q make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' Compiling pspw_Q.F... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' @@ -37988,9 +38024,9 @@ 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... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/minimizer' Compiling band_noit_energy.F... Compiling band_gradient.F... Compiling band_stress.F... @@ -38414,8 +38450,8 @@ Compiling integrate_kbpp_band_stress_nonlocal.F... Compiling integrate_kbpp_band_stress_ray.F... Compiling integrate_kbpp_band_stress_local_new.F... -Compiling integrate_kbpp_band_stress_nonlocal_new.F... Compiling HGH_band_local.F... +Compiling integrate_kbpp_band_stress_nonlocal_new.F... Compiling HGH_band_nonlocal.F... Compiling Tesseral_band.F... Compiling Spherical_band.F... @@ -38433,29 +38469,6 @@ 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_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_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -38487,6 +38500,29 @@ 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) @@ -38526,6 +38562,29 @@ 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) hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -38558,14 +38617,6 @@ 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:125:48: 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -38574,14 +38625,6 @@ 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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:126:49: 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) @@ -38590,6 +38633,22 @@ 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: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:386:23: 384 | call iwrite(2,psp_type,1) @@ -38622,29 +38681,6 @@ 405 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band_stress.F:117:48: - - 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 117 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band_stress.F:118:49: - - 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band_stress.F:336:23: - - 335 | call iwrite(2,version,1) - | 2 - 336 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -39820,13 +39856,6 @@ 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) BGrsm.F:113:34: 83 | call ycopy(nsize,0.0d0,0,A,1) @@ -39835,14 +39864,6 @@ 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)). -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) BGrsm.F:138:23: 83 | call ycopy(nsize,0.0d0,0,A,1) @@ -39851,6 +39872,21 @@ 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) @@ -40569,13 +40605,13 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.a band_APC.o band_atom_Efield.o echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.a /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.a make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.a band_analysis.o orb_pop_borb.o @@ -40596,8 +40632,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' Compiling ofpw_energy.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' 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... @@ -40748,21 +40784,6 @@ 63 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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_expander.F:72:20: 71 | call iwrite(6,version,1) @@ -40770,22 +40791,6 @@ 72 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:84:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 83 | msglen = 3 - 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_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:75:20: 71 | call iwrite(6,version,1) @@ -40810,6 +40815,37 @@ 106 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +chi_read.F:73:22: + + 72 | call iread(5,version,1) + | 2 + 73 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:76:22: + + 72 | call iread(5,version,1) + | 2 +...... + 76 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:84:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 83 | msglen = 3 + 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:90:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/lib/chi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/lib/chi' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libofpw.lock @@ -40950,19 +40986,24 @@ Compiling spssb4.F... Compiling dpssb5.F... Compiling spssb5.F... -Compiling dpssf.F... Compiling spssf.F... Compiling dpssf2.F... -Compiling spssf2.F... Compiling dpssf3.F... Compiling spssf3.F... Compiling dpssf4.F... Compiling spssf4.F... Compiling dpssf5.F... Compiling spssf5.F... -Compiling drfftb.F... Compiling srfftb.F... Compiling drfftf.F... +Compiling srfftf.F... +Compiling drffti.F... +Compiling srffti.F... +Compiling srftb1.F... +Compiling dpssf.F... +Compiling drftb1.F... +Compiling drfftb.F... +Compiling spssf2.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -40979,7 +41020,6 @@ 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling srfftf.F... dpssb3.F:46:41: 33 | do 103 i=2,ido,2 @@ -41012,72 +41052,12 @@ 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling srffti.F... -Compiling drffti.F... -Compiling drftb1.F... -Compiling srftb1.F... -dpssb5.F:81:43: - - 54 | do 103 i=2,ido,2 - | 2 -...... - 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F: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: - - 54 | do 103 i=2,ido,2 - | 2 -...... - 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) -dpssb5.F:84:41: - - 54 | do 103 i=2,ido,2 - | 2 -...... - 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) -dpssb5.F:85:43: - - 54 | do 103 i=2,ido,2 - | 2 -...... - 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) -dpssb5.F:86:41: - - 54 | do 103 i=2,ido,2 - | 2 -...... - 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb4.F:51:43: 34 | do 103 i=2,ido,2 | 2 ...... - 51 | ch(i-1,k,2) = wa1(i-1)*cr2-wa1(i)*ci2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:87:43: - - 54 | do 103 i=2,ido,2 - | 2 -...... - 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 + 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: @@ -41088,14 +41068,6 @@ 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:88:41: - - 54 | do 103 i=2,ido,2 - | 2 -...... - 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) dpssb4.F:53:43: 34 | do 103 i=2,ido,2 @@ -41128,62 +41100,60 @@ 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 drftf1.F... -dpssf3.F:44:41: +dpssf2.F:25:41: - 31 | do 103 i=2,ido,2 + 20 | do 103 i=2,ido,2 | 2 ...... - 44 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 + 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf3.F:45:43: +dpssf2.F:26:43: - 31 | do 103 i=2,ido,2 + 20 | do 103 i=2,ido,2 | 2 ...... - 45 | 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) -dpssf3.F:46:41: +dpssf3.F:44:41: 31 | do 103 i=2,ido,2 | 2 ...... - 46 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 + 44 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf3.F:47:43: +dpssf3.F:45:43: 31 | do 103 i=2,ido,2 | 2 ...... - 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 + 45 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling srftf1.F... -dpssf2.F:25:41: +dpssf3.F:46:41: - 20 | do 103 i=2,ido,2 + 31 | do 103 i=2,ido,2 | 2 ...... - 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 + 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) -dpssf2.F:26:43: +dpssf4.F:51:43: - 20 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 + 51 | ch(i-1,k,2) = wa1(i-1)*cr2+wa1(i)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:51:43: +dpssf3.F:47:43: - 34 | do 103 i=2,ido,2 + 31 | 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,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:52:41: @@ -41226,6 +41196,76 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssb5.F:81:43: + + 54 | do 103 i=2,ido,2 + | 2 +...... + 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssb5.F: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: + + 54 | do 103 i=2,ido,2 + | 2 +...... + 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) +dpssb5.F:84:41: + + 54 | do 103 i=2,ido,2 + | 2 +...... + 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) +dpssb5.F:85:43: + + 54 | do 103 i=2,ido,2 + | 2 +...... + 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) +dpssb5.F:86:41: + + 54 | do 103 i=2,ido,2 + | 2 +...... + 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) +dpssb5.F:87:43: + + 54 | do 103 i=2,ido,2 + | 2 +...... + 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) +dpssb5.F:88:41: + + 54 | do 103 i=2,ido,2 + | 2 +...... + 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling drftf1.F... +Compiling srftf1.F... +Compiling drfti1.F... +Compiling dradb2.F... +Compiling srfti1.F... +Compiling sradb2.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 @@ -41290,44 +41330,43 @@ 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 drfti1.F... -Compiling srfti1.F... -Compiling dradb2.F... -Compiling sradb2.F... Compiling dradb3.F... Compiling sradb3.F... -Compiling sradb4.F... Compiling dradb4.F... +Compiling sradb4.F... Compiling dradb5.F... -Compiling sradb5.F... -dradb2.F:33:44: +dradb3.F:46:44: - 28 | do i = 1, (ido - 1)/2 + 33 | do i = 1, ((ido - 1)/2) | 2 ...... - 33 | ch(i*2,k,2) = wa1(i*2-1)*tr2 - wa1(i*2)*ti2 + 46 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb2.F:34:46: +dradb3.F:47:46: - 28 | do i = 1, (ido - 1)/2 + 33 | do i = 1, ((ido - 1)/2) | 2 ...... - 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 + 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) -scfti1.F:14:72: +dradb3.F:48:44: - 14 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -scfti1.F:12:10: + 33 | do i = 1, ((ido - 1)/2) + | 2 +...... + 48 | 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) +dradb3.F:49:46: - 12 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here -Compiling sradbg.F... -Compiling dradbg.F... + 33 | do i = 1, ((ido - 1)/2) + | 2 +...... + 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) dcfti1.F:19:72: 19 | if (j.gt.4) ntry = ntry + 2 @@ -41338,6 +41377,17 @@ 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 sradb5.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -41370,7 +41420,6 @@ 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) -Compiling dradf2.F... dradb4.F:58:44: 37 | do i = 1, ((ido - 1)/2) @@ -41387,41 +41436,24 @@ 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf2.F... -dradb3.F:46:44: - - 33 | do i = 1, ((ido - 1)/2) - | 2 -...... - 46 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradf3.F... -dradb3.F:47:46: - - 33 | do i = 1, ((ido - 1)/2) - | 2 -...... - 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) -dradb3.F:48:44: +dradb2.F:33:44: - 33 | do i = 1, ((ido - 1)/2) + 28 | do i = 1, (ido - 1)/2 | 2 ...... - 48 | ch(i*2,k,3) = wa2(i*2-1)*dr3 - wa2(i*2)*di3 + 33 | ch(i*2,k,2) = wa1(i*2-1)*tr2 - wa1(i*2)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf3.F... -dradb3.F:49:46: +dradb2.F:34:46: - 33 | do i = 1, ((ido - 1)/2) + 28 | do i = 1, (ido - 1)/2 | 2 ...... - 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 + 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 dradbg.F... +Compiling sradbg.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -41486,6 +41518,9 @@ 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradf2.F... +Compiling sradf2.F... +Compiling dradf3.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -41501,7 +41536,19 @@ 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +srfti1.F:16:72: + + 16 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +srfti1.F:14:10: + + 14 | 102 ntry = ntryh(j) + | ^ +note: 'ntry' was declared here +Compiling sradf3.F... Compiling dradf4.F... +Compiling sradf4.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -41533,18 +41580,7 @@ 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf4.F... Compiling dradf5.F... -srfti1.F:16:72: - - 16 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -srfti1.F:14:10: - - 14 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here Compiling sradf5.F... Compiling dradfg.F... dradf4.F:36:44: @@ -41562,7 +41598,6 @@ 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) -Compiling sradfg.F... dradf4.F:38:44: 35 | do i = 1, ((ido - 1)/2) @@ -41595,6 +41630,7 @@ 41 | ci4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradfg.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -41793,6 +41829,14 @@ 71 | real*8 ctime,ptime,dtime,timi,timf | ^ note: 'timf' was declared here +ana_pltgrd.F:159:29: + + 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) + | 2 + 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_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -41823,14 +41867,6 @@ 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -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_task.F:1004:72: 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) @@ -42560,8 +42596,8 @@ Compiling potset_nwchem.F... Compiling trans.F... Compiling tranf.F... -Compiling drdy_center.F... Compiling rotx.F... +Compiling drdy_center.F... Compiling moiten.F... Compiling pot2.F... Compiling rotmat.F... @@ -42588,8 +42624,6 @@ Compiling potsp.F... Compiling projct.F... Compiling pythag.F... -Compiling getstr.F... -Compiling io.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -42598,9 +42632,19 @@ 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 wfiles.F... +Compiling getstr.F... +Compiling io.F... Compiling sumout.F... +Compiling wfiles.F... Compiling nwc_gen.F... +drdy_nwc_get.F:24:55: + + 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) + | 2 +...... + 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -42617,14 +42661,6 @@ 89 | call ycopy(3*n3,0.d0,0,velocities,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -drdy_nwc_get.F:24:55: - - 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) - | 2 -...... - 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/drdy' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdrdy.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdrdy.a atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o @@ -42725,8 +42761,29 @@ Compiling qmmm_input.F... Compiling qmmm_pes.F... Compiling qmmm_property.F... -Compiling task_qmmm_abc.F... Compiling task_qmmm_fep.F... +Compiling task_qmmm_abc.F... +qmmm_input.F:550:44: + + 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) + | 1 +...... + 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmmm_input.F:627:28: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +...... + 831 | 998 call errquit(pname//'no token found '//token,0, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(8)). +qmmm_input.F:627:72: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +Warning: More actual than formal arguments in procedure call at (1) qmmm_main.F:72:54: 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -42748,27 +42805,14 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -qmmm_input.F:550:44: - - 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) - | 1 -...... - 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmmm_input.F:627:28: +qmmm_bq.F:66:34: - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 + 42 | > mt_dbl,3*n,c)) + | 2 ...... - 831 | 998 call errquit(pname//'no token found '//token,0, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(8)). -qmmm_input.F:627:72: - - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) + 66 | > mt_int,1,0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_output.F:70:43: 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then @@ -42814,22 +42858,6 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -qmmm_pes.F:112:28: - - 104 | + 1,ncycles)) - | 2 -...... - 112 | + 2,rb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_bq.F:66:34: - - 42 | > mt_dbl,3*n,c)) - | 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)) @@ -42838,6 +42866,14 @@ 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. @@ -42862,6 +42898,38 @@ 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)) + | 2 +...... + 1000 | if (.not.rtdb_get(rtdb,"qmmm:trajectory_n",mt_int,3,trn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +task_qmmm_fep.F:326:56: + + 326 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then + | 1 +...... + 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_qmmm_fep.F:60:32: + + 60 | > mt_int,1,nregion)) + | 1 +...... + 1039 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_fep.F:147:56: + + 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then + | 1 +...... + 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) qmmm_utils.F:105:72: 105 | do i=1,im @@ -42872,6 +42940,26 @@ 101 | integer im | ^ note: 'im' was declared here +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)) @@ -42896,14 +42984,6 @@ 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_cons.F:230:28: - - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 -...... - 230 | + mt_int,nr,int_mb(i_ires))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmmm_esp.F:182:36: 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) @@ -42920,6 +43000,22 @@ 605 | > mt_dbl,n,dbl_mb(i_epot))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_qmmm_energy.F:1051:32: + + 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) + | 2 +...... + 1051 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_energy.F:604:54: + + 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 1 +...... + 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -42978,30 +43074,6 @@ 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_abc.F:355:34: - - 250 | > mt_dbl,1,eref)) then - | 2 -...... - 355 | $ mt_log,1,oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:369:62: - - 268 | > mt_dbl,1,eref)) - | 2 -...... - 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:119:11: - - 119 | > fn, - | 1 -...... - 295 | call ga_brdcst(msg_qmmm_misc,ostatus, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -43027,14 +43099,6 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -task_qmmm_fep.F:1000:58: - - 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) - | 2 -...... - 1000 | if (.not.rtdb_get(rtdb,"qmmm:trajectory_n",mt_int,3,trn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -43045,14 +43109,6 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -task_qmmm_fep.F:326:56: - - 326 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then - | 1 -...... - 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -43063,27 +43119,11 @@ 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:60:32: - - 60 | > mt_int,1,nregion)) - | 1 -...... - 1039 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -task_qmmm_fep.F:147:56: - - 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then - | 1 -...... - 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -43139,42 +43179,38 @@ 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: +task_qmmm_abc.F:355:34: - 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: + 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: - 786 | integer in,nf,nf0 - | ^ -note: 'nf0' was declared here -task_qmmm_energy.F:1051:32: + 268 | > mt_dbl,1,eref)) + | 2 +...... + 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_qmmm_abc.F:119:11: - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) - | 2 + 119 | > fn, + | 1 ...... - 1051 | > mt_int,1,nregion)) - | 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:604:54: +qmmm_cons.F:230:28: - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 ...... - 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)). + 230 | + mt_int,nr,int_mb(i_ires))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmmm_geom.F:703:28: 703 | > 0, @@ -43278,8 +43314,8 @@ Compiling qmd_write_rst.F... Compiling qmd_ran1.F... Compiling qmd_gasdev.F... -Compiling qmd_nucl_pos.F... Compiling qmd_randomize.F... +Compiling qmd_nucl_pos.F... Compiling qmd_nucl_vel.F... Compiling qmd_read_rst.F... Compiling qmd_gamdev.F... @@ -43308,22 +43344,6 @@ 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_input.F:67:55: - - 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) - | 2 -...... - 67 | if (.not.rtdb_put(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmd_input.F:406:52: - - 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then - | 2 -...... - 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmd_main.F:109:52: 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) @@ -43348,14 +43368,22 @@ 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmd_init.F:86:55: +qmd_tdks_enmo.F:302:49: - 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 + 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) + | 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)). + 302 | if(.not.rtdb_put(rtdb,'dft:noscf',mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +qmd_tdks_enmo.F:43:51: + + 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,en(1))) + | 1 +...... + 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmd_namd_init.F:72:49: 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -43364,6 +43392,30 @@ 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_input.F:67:55: + + 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) + | 2 +...... + 67 | if (.not.rtdb_put(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmd_input.F:406:52: + + 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then + | 2 +...... + 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmd_tddft_enmo.F:70:50: 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) @@ -43372,22 +43424,6 @@ 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmd_tdks_enmo.F:302:49: - - 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) - | 2 -...... - 302 | if(.not.rtdb_put(rtdb,'dft:noscf',mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -qmd_tdks_enmo.F:43:51: - - 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,en(1))) - | 1 -...... - 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)). 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 @@ -43645,12 +43681,6 @@ 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... -Compiling tce_ao2e.F... -Compiling tce_filename.F... tce_energy.F:605:15: 594 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -43667,6 +43697,12 @@ 612 | 1 read_integrals)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' +Compiling tce_tile.F... +Compiling tce_ao1e.F... +Compiling tce_mo1e.F... +Compiling tce_ao2e.F... +Compiling tce_filename.F... Compiling createfile.F... Compiling deletefile.F... Compiling reconcilefile.F... @@ -43703,25 +43739,11 @@ Compiling dscalfile.F... Compiling tce_aod1.F... Compiling tce_nud1.F... -Compiling tce_mod1_offset.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... -put_block.F:64:72: - - 64 | filename = filenames(j) - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -put_block.F:21:17: - - 21 | integer i,j - | ^ -note: 'j' was declared here -Compiling tce_eom_ydiagon.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -43730,14 +43752,17 @@ 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)). -get_block.F:21:17: +Compiling tce_eom_init.F... +put_block.F:64:72: + + 64 | filename = filenames(j) + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +put_block.F:21:17: 21 | integer i,j | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_t1_offset.F... -Compiling tce_t2_offset.F... -Compiling tce_t3_offset.F... +note: 'j' was declared here tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -43746,14 +43771,18 @@ 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_t4_offset.F... -Compiling tce_x2_offset.F... -Compiling tce_x1_offset.F... -add_block.F:29:17: +Compiling tce_eom_tidy.F... +Compiling tce_eom_xdiagon.F... +Compiling tce_eom_ydiagon.F... +get_block.F:21:17: - 29 | integer i,j + 21 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_t1_offset.F... +Compiling tce_t2_offset.F... +Compiling tce_t3_offset.F... +Compiling tce_t4_offset.F... deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -43764,7 +43793,14 @@ 22 | integer i,j | ^ note: 'j' was declared here +Compiling tce_x1_offset.F... +Compiling tce_x2_offset.F... Compiling tce_x3_offset.F... +add_block.F:29:17: + + 29 | integer i,j + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... Compiling tce_y2_offset.F... @@ -43779,9 +43815,9 @@ Compiling tce_residual_t3a.F... Compiling tce_t3a_offset.F... Compiling tce_x3a_offset.F... +Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... Compiling tce_ao2e_cholesky_2d.F... -Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky_4d.F... Compiling e2_offset_2_offset.F... Compiling get_block_ind.F... @@ -43794,7 +43830,6 @@ Compiling tce_mo2e_zones_4a_disk_ga.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... -Compiling tce_restart.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -43803,6 +43838,7 @@ 58 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_restart.F... Compiling tce_restart_triples.F... Compiling tce_restart_quadruples.F... Compiling tce_dens_hh_offset.F... @@ -43827,13 +43863,21 @@ 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_t4.F... Compiling tce_create_x3.F... -Compiling tce_create_y2.F... -Compiling tce_create_y1.F... Compiling tce_create_x4.F... +Compiling tce_create_y1.F... +Compiling tce_create_y2.F... +tce_reference_check.F:43:53: + + 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then + | 2 +...... + 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -43897,21 +43941,9 @@ Compiling tce_create_y3.F... Compiling tce_create_y4.F... Compiling tce_clone_x1.F... -tce_reference_check.F:43:53: - - 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then - | 2 -...... - 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tce_clone_x2.F... Compiling tce_clone_x3.F... Compiling tce_clone_x4.F... -Compiling tce_clone_y1.F... -Compiling tce_clone_y2.F... -Compiling tce_clone_y3.F... -Compiling tce_clone_y4.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -43962,6 +43994,10 @@ 21 | INTEGER size_last | ^ note: 'size_last' was declared here +Compiling tce_clone_y1.F... +Compiling tce_clone_y2.F... +Compiling tce_clone_y3.F... +Compiling tce_clone_y4.F... Compiling tce_t1_offset_new.F... Compiling tce_t2_offset_new.F... Compiling tce_t3_offset_new.F... @@ -43989,20 +44025,21 @@ Compiling tce_ccsdt_symm_polar.F... Compiling tce_ccsdtq_symm_polar.F... Compiling tce_ccsd_lambda_response_driver.F... -Compiling tce_ccsd_hyperpolar.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... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' -Making all in diis Compiling tce_init_new.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... -Compiling tce_ao2e_disk.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... +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' tce_mo2e_zones_4a_disk_ga.F:574:72: 574 | key_end(i)=ibuba @@ -44013,63 +44050,9 @@ 78 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_mo2e_disk_2eorb.F... -Compiling tce_mo2e_disk.F... -Compiling tce_mo2e_incore_2eorb.F... Compiling tce_mo2e_incore_2eorb_split.F... -Compiling tce_mo2e_hybrid_2eorb_split.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_mo2e_offset_intorb_hybrid.F... -Compiling tce_mo2e_2emet3.F... +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -44130,22 +44113,66 @@ 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here +tce_mo2e_offset_intorb.F:597:72: + + 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a + | ^ +Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:25: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g1a' was declared here +tce_mo2e_offset_intorb.F:598:72: + + 598 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop + | ^ +Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:29: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g2a' was declared here +tce_mo2e_offset_intorb.F:595:72: + + 595 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop + | ^ +Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:17: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g3a' was declared here +tce_mo2e_offset_intorb.F:596:72: + + 596 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a + | ^ +Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:21: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g4a' was declared here +tce_mo2e_offset_intorb.F:594:72: + + 594 | int_mb(k_a_offset+(length1+1)+ipos)=size_last + | ^ +Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:471:23: + + 471 | INTEGER size_last + | ^ +note: 'size_last' was declared here +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... Compiling get_hash_block_ma.F... Compiling ccsd_energy_loc.F... Compiling cc2_energy.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_lambda.F... -Compiling ccsd_lr_alpha.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -44186,9 +44213,27 @@ 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_lr_alpha.F... Compiling ccsd_qr_beta.F... Compiling tce_dgeev.F... -Compiling tce_schmidt.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 tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a @@ -44199,6 +44244,7 @@ 68 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +Compiling tce_schmidt.F... Compiling tensor_read_write.F... tce_dgeev.F:402:72: @@ -44210,6 +44256,7 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^ note: 'maxwrk' was declared here +Compiling tce_diis_act.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -44226,22 +44273,12 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_diis_act.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_mo2e_zones_4a_disk_ga_act.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... Compiling tce_t2a_offset.F... Compiling tce_x2a_offset.F... Compiling new_ga4ind_N5.F... +Compiling new4ind_N5_osu.F... tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a @@ -44252,8 +44289,11 @@ 387 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling new4ind_N5_osu.F... Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +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) @@ -44264,51 +44304,47 @@ 42 | logical rohf | ^ note: 'rohf' was declared here -Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... -Compiling tce_eom_xguess.F... -Compiling tce_eom_yguess.F... -Compiling ma_transpose.F... -tce_mo2e_2emet4_n5.F:578:72: +tce_mo2e_2emet3_n5.F:602:72: - 578 | key_end(i)=ibuba + 602 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4_n5.F:82:34: +tce_mo2e_2emet3_n5.F:76:34: - 82 | integer imaxp12,istart,ibuba,sumx + 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_2emet4.F:578:72: +tce_mo2e_2emet3.F:572:72: - 578 | key_end(i)=ibuba + 572 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4.F:82:34: +tce_mo2e_2emet3.F:76:34: - 82 | integer imaxp12,istart,ibuba,sumx + 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_2emet3_n5.F:602:72: +tce_mo2e_2emet4.F:578:72: - 602 | key_end(i)=ibuba + 578 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3_n5.F:76:34: +tce_mo2e_2emet4.F:82:34: - 76 | integer imaxp12,istart,ibuba,sumx + 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_2emet3.F:572:72: +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +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 -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' new_ga4ind_N5.F:2049:39: 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, @@ -44324,8 +44360,8 @@ 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling tce_diis_init.F... Compiling tce_diis.F... +Compiling tce_diis_init.F... Compiling tce_diis_switch.F... Compiling tce_diis_tidy.F... Compiling tce_jacobi_t1.F... @@ -44334,9 +44370,9 @@ 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_l3.F... Compiling tce_jacobi_x2.F... Compiling tce_jacobi_x3.F... Compiling tce_jacobi_x4.F... @@ -44347,56 +44383,46 @@ Compiling tce_jacobi_t3a.F... Compiling tce_jacobi_x3a.F... Compiling t2_2_y2.F... -tce_mo2e_zones_4a_disk_ga_act.F:738:72: +tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: - 738 | key_end(i)=ibuba + 753 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_act.F:86:34: +tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: - 86 | integer imaxp12,istart,ibuba,sumx + 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: +tce_mo2e_zones_4a_disk_ga_act.F:738:72: - 753 | key_end(i)=ibuba + 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: +tce_mo2e_zones_4a_disk_ga_act.F:86:34: - 91 | integer imaxp12,istart,ibuba,sumx + 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -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 -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_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -44417,38 +44443,48 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -tce_mo2e_zones_4a_disk_ga_N5.F:700:72: +tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: - 700 | key_end(i)=ibuba + 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_N5.F:86:34: +tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: - 86 | integer imaxp12,istart,ibuba,sumx + 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_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_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 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_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 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 @@ -44517,13 +44553,12 @@ Compiling zvec_x_b_e_a.F... Compiling zvec_x_b_e_b.F... Compiling zvec_x_b_f.F... -Compiling ccsd_zvec.F... +Compiling zvec_x_c_a.F... Compiling zvec_x_c_b.F... +Compiling ccsd_zvec.F... Compiling wdm_hh_mo_a.F... -Compiling zvec_x_c_a.F... Compiling wdm_hh_mo_b_a_a.F... Compiling wdm_hh_mo_b_a_b.F... -Compiling wdm_hh_mo_b_b_a.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -44540,25 +44575,26 @@ 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling wdm_hh_mo_b_b_a.F... Compiling wdm_hh_mo_b_b_b.F... Compiling wdm_hh_mo_c_a.F... Compiling wdm_hh_mo_c_b_a.F... Compiling wdm_hh_mo_c_b_b.F... Compiling wdm_hh_mo_c_c_a.F... -Compiling wdm_hh_mo_c_d.F... Compiling wdm_hh_mo_c_c_b.F... +Compiling wdm_hh_mo_c_d.F... Compiling wdm_hh_mo_c_e_a.F... Compiling wdm_hh_mo_c_e_b.F... Compiling wdm_hh_mo_c_f_a.F... +Compiling wdm_hh_mo_c_f_b.F... Compiling wdm_hh_mo_d.F... Compiling wdm_hp_mo_a.F... -Compiling wdm_hh_mo_c_f_b.F... -Compiling wdm_hp_mo_b_b_a.F... -Compiling wdm_hp_mo_b_a_b.F... Compiling wdm_hp_mo_b_a_a.F... +Compiling wdm_hp_mo_b_a_b.F... +Compiling wdm_hp_mo_b_b_a.F... Compiling wdm_hp_mo_b_b_b.F... -Compiling wdm_hp_mo_b_d_a.F... Compiling wdm_hp_mo_b_c.F... +Compiling wdm_hp_mo_b_d_a.F... Compiling wdm_hp_mo_b_d_b.F... Compiling wdm_hp_mo_b_e_a.F... Compiling wdm_hp_mo_b_e_b.F... @@ -44590,8 +44626,8 @@ Compiling tce_2pdm_offset.F... Compiling put_2pdm_hhhh.F... Compiling put_2pdm_hhhp.F... -Compiling put_2pdm_hphh.F... Compiling put_2pdm_hhpp.F... +Compiling put_2pdm_hphh.F... Compiling put_2pdm_hphp.F... Compiling put_2pdm_hppp.F... Compiling put_2pdm_pphh.F... @@ -44604,8 +44640,8 @@ Compiling put_1pdm_ph_2.F... Compiling put_1pdm_pp.F... Compiling put_1pwdm_hp.F... -Compiling btrans1.F... Compiling ao_tiles.F... +Compiling btrans1.F... Compiling ao_1prdm_write.F... Compiling tce_gradients_doit.F... Compiling tce_grad_force.F... @@ -44619,53 +44655,58 @@ Compiling eomccsd_1pdm_hh_mo.F... Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_eomccsd_1prdm.F... -Compiling eomccsd_2pdm_hhhp_mo.F... Compiling eomccsd_2pdm_hhhh_mo.F... -Compiling eomccsd_2pdm_hphh_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... -eomccsd_energy.F:96:72: +Compiling eomccsd_2pdm_pphp_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 -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_z1.F... +Compiling eomccsd_z2.F... +Compiling eomccsd_2pdm_pphh_zvec_mo.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -44674,11 +44715,6 @@ 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling eomccsd_2pdm_pphp_mo.F... -Compiling eomccsd_2pdm_pppp_mo.F... -Compiling eomccsd_z1.F... -Compiling eomccsd_z2.F... -Compiling eomccsd_2pdm_pphh_zvec_mo.F... Compiling eomccsd_1pdm_hp_mo.F... Compiling eomccsd_1pdm_ph_mo.F... Compiling eomccsd_x1_grad.F... @@ -44805,22 +44841,6 @@ Compiling ccsd_t_pstat.F... Compiling ccsd_t_dot.F... Compiling ccsd_t_neword.F... -ccsd_t_restart.F:82:21: - - 59 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 82 | 1 size_table,dbl_mb(k_triples_table))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ccsd_t_restart.F:87:23: - - 62 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 87 | 1 size_table,dbl_mb(k_triples_table))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). ccsd2_q.F:55:72: 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -44841,6 +44861,32 @@ 42 | integer k_right,l_right | ^ note: 'k_right' declared here +ccsd_t_restart.F:82:21: + + 59 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 82 | 1 size_table,dbl_mb(k_triples_table))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ccsd_t_restart.F:87:23: + + 62 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 87 | 1 size_table,dbl_mb(k_triples_table))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ccsd2_q.F:58:72: + + 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) + | ^ +Warning: 'k_left' is used uninitialized [-Wuninitialized] +ccsd2_q.F:33:20: + + 33 | integer k_left,l_left + | ^ +note: 'k_left' declared here ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -44871,16 +44917,6 @@ 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) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsd2_q.F:33:20: - - 33 | integer k_left,l_left - | ^ -note: 'k_left' declared here cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -44955,6 +44991,29 @@ 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: + + 143 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_right1' is used uninitialized [-Wuninitialized] +cr_eomccsd_t_gr.F:64:22: + + 64 | integer k_right1,l_right1 !r0*M3(T1,T2) + | ^ +note: 'k_right1' declared here +cr_eomccsd_t_gr.F:153:72: + + 153 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_den0' is used uninitialized [-Wuninitialized] +cr_eomccsd_t_gr.F:66:20: + + 66 | integer k_den0,l_den0 + | ^ +note: 'k_den0' declared here +Compiling cr_eomccsd_t_n2_1_8_1.F... +Compiling offset_cr_eomccsd_t_n2_1_8_1.F... +Compiling cr_eomccsd_t_n2_1_8_2.F... cr_eomccsd_t.F:265:72: 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -44975,9 +45034,6 @@ 85 | integer k_left,l_left | ^ note: 'k_left' declared here -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... @@ -44986,26 +45042,6 @@ 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... -cr_eomccsd_t_gr.F:143:72: - - 143 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right1' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_gr.F:64:22: - - 64 | integer k_right1,l_right1 !r0*M3(T1,T2) - | ^ -note: 'k_right1' declared here -cr_eomccsd_t_gr.F:153:72: - - 153 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den0' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_gr.F:66:20: - - 66 | integer k_den0,l_den0 - | ^ -note: 'k_den0' declared here Compiling cr_eomccsd_t_n2_2_1_4.F... Compiling cr_eomccsd_t_n2_3.F... Compiling cr_eomccsd_t_n2_3_1.F... @@ -45018,8 +45054,8 @@ Compiling offset_cr_eomccsd_t_n2_3_3_1.F... Compiling cr_eomccsd_t_n2_3_3_2.F... Compiling cr_eomccsd_t_n2_3_4.F... -Compiling cr_eomccsd_t_n2_4_1.F... Compiling cr_eomccsd_t_n2_4.F... +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... @@ -45202,81 +45238,46 @@ 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] -emb1.F:80:22: - - 80 | integer k_right1,l_right1 !r0*M3(T1,T2) - | ^ -note: 'k_right1' declared here -emb1.F:303:72: - - 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb1.F:81:22: - - 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) - | ^ -note: 'k_right2' declared here -emb1.F:312:72: - - 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb1.F:79:19: - - 79 | integer k_den,l_den - | ^ -note: 'k_den' declared here -emb1.F:308:72: - - 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:89:20: - - 89 | integer k_den0,l_den0 - | ^ -note: 'k_den0' declared here -emb1.F:321:72: - - 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb1.F:126:20: - - 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe - | ^ -note: 'k_c2vs' declared here -emb1.F:336:72: - - 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb1.F:128:25: - - 128 | integer l_c1v,k_c1v - | ^ -note: 'k_c1v' declared here emb2.F:295:72: 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] +emb1.F:80:22: + + 80 | integer k_right1,l_right1 !r0*M3(T1,T2) + | ^ +note: 'k_right1' declared here emb2.F:82:22: 82 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here +emb1.F:303:72: + + 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_right2' is used uninitialized [-Wuninitialized] emb2.F:308:72: 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] +emb1.F:81:22: + + 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + | ^ +note: 'k_right2' declared here emb2.F:83:22: 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here +emb1.F:312:72: + + 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_den' is used uninitialized [-Wuninitialized] emb2.F:317:72: 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -45287,26 +45288,56 @@ 81 | integer k_den,l_den | ^ note: 'k_den' declared here +emb1.F:79:19: + + 79 | integer k_den,l_den + | ^ +note: 'k_den' declared here emb2.F:313:72: 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] +emb1.F:308:72: + + 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] emb2.F:92:20: 92 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here +emb1.F:89:20: + + 89 | integer k_den0,l_den0 + | ^ +note: 'k_den0' declared here +emb1.F:321:72: + + 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] emb2.F:326:72: 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] +emb1.F:126:20: + + 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + | ^ +note: 'k_c2vs' declared here emb2.F:129:20: 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here +emb1.F:336:72: + + 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_c1v' is used uninitialized [-Wuninitialized] emb2.F:341:72: 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -45317,6 +45348,11 @@ 131 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here +emb1.F:128:25: + + 128 | integer l_c1v,k_c1v + | ^ +note: 'k_c1v' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/emb' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/emb' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.lock @@ -45747,13 +45783,13 @@ Compiling ccsdt_t3_2_3.F... Compiling ccsdt_t3_2_3_1.F... Compiling OFFSET_ccsdt_t3_2_3_1.F... -Compiling ccsdt_t3_2_4.F... Compiling ccsdt_t3_2_3_2.F... +Compiling ccsdt_t3_2_4.F... Compiling ccsdt_t3_2_5.F... Compiling ccsdt_t3_3.F... Compiling ccsdt_t3_3_1.F... -Compiling ccsdt_t3_3_2.F... Compiling OFFSET_ccsdt_t3_3_1.F... +Compiling ccsdt_t3_3_2.F... Compiling ccsdt_t3_3_2_1.F... Compiling OFFSET_ccsdt_t3_3_2_1.F... Compiling ccsdt_t3_3_2_2.F... @@ -45773,14 +45809,14 @@ Compiling ccsdt_t3_5_2_2.F... Compiling ccsdt_t3_5_3.F... Compiling ccsdt_t3_6.F... -Compiling OFFSET_ccsdt_t3_6_1.F... Compiling ccsdt_t3_6_1.F... +Compiling OFFSET_ccsdt_t3_6_1.F... Compiling ccsdt_t3_6_2.F... Compiling ccsdt_t3_6_3.F... Compiling ccsdt_t3_7.F... Compiling ccsdt_t3_8.F... -Compiling OFFSET_ccsdt_t3_8_1.F... Compiling ccsdt_t3_8_1.F... +Compiling OFFSET_ccsdt_t3_8_1.F... Compiling ccsdt_t3_8_1_1.F... Compiling OFFSET_ccsdt_t3_8_1_1.F... Compiling ccsdt_t3_8_1_2.F... @@ -45798,8 +45834,8 @@ 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 ccsdt_t3_9_1.F... @@ -45830,8 +45866,8 @@ 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... @@ -45847,28 +45883,28 @@ Compiling OFFSET_ccsdt_t3a_3_2_1.F... Compiling ccsdt_t3a_3_2_2.F... Compiling ccsdt_t3a_3_3.F... -Compiling ccsdt_t3a_4.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 ccsdt_t3a_5_1.F... Compiling ccsdt_t3a_5.F... +Compiling ccsdt_t3a_5_1.F... Compiling OFFSET_ccsdt_t3a_5_1.F... Compiling ccsdt_t3a_5_2.F... Compiling ccsdt_t3a_5_2_1.F... Compiling OFFSET_ccsdt_t3a_5_2_1.F... -Compiling ccsdt_t3a_5_3.F... Compiling ccsdt_t3a_5_2_2.F... +Compiling ccsdt_t3a_5_3.F... Compiling ccsdt_t3a_6.F... 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_8_1.F... Compiling ccsdt_t3a_8.F... +Compiling ccsdt_t3a_8_1.F... Compiling OFFSET_ccsdt_t3a_8_1.F... Compiling ccsdt_t3a_8_1_1.F... Compiling OFFSET_ccsdt_t3a_8_1_1.F... @@ -45960,13 +45996,13 @@ Compiling ccsdt_lambda1_5_6.F... Compiling ccsdt_lambda1_5_6_1.F... Compiling OFFSET_ccsdt_lambda1_5_6_1.F... -Compiling ccsdt_lambda1_5_7.F... Compiling ccsdt_lambda1_5_6_2.F... +Compiling ccsdt_lambda1_5_7.F... Compiling ccsdt_lambda1_5_8.F... Compiling ccsdt_lambda1_6.F... +Compiling ccsdt_lambda1_6_1.F... Compiling OFFSET_ccsdt_lambda1_6_1.F... Compiling ccsdt_lambda1_6_2.F... -Compiling ccsdt_lambda1_6_1.F... Compiling ccsdt_lambda1_6_2_1.F... Compiling OFFSET_ccsdt_lambda1_6_2_1.F... Compiling ccsdt_lambda1_6_2_2.F... @@ -45979,8 +46015,8 @@ Compiling OFFSET_ccsdt_lambda1_6_3_1.F... Compiling ccsdt_lambda1_6_3_2.F... Compiling ccsdt_lambda1_6_4.F... -Compiling OFFSET_ccsdt_lambda1_6_4_1.F... Compiling ccsdt_lambda1_6_4_1.F... +Compiling OFFSET_ccsdt_lambda1_6_4_1.F... Compiling ccsdt_lambda1_6_4_2.F... Compiling ccsdt_lambda1_6_5.F... Compiling ccsdt_lambda1_6_5_1.F... @@ -45989,12 +46025,12 @@ Compiling ccsdt_lambda1_6_6.F... Compiling ccsdt_lambda1_6_7.F... Compiling ccsdt_lambda1_7.F... -Compiling OFFSET_ccsdt_lambda1_7_1.F... Compiling ccsdt_lambda1_7_1.F... +Compiling OFFSET_ccsdt_lambda1_7_1.F... Compiling ccsdt_lambda1_7_2.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 OFFSET_ccsdt_lambda1_8_2_1.F... @@ -46007,8 +46043,8 @@ 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 OFFSET_ccsdt_lambda1_8_2_3_1.F... Compiling ccsdt_lambda1_8_2_3_1.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... @@ -46057,8 +46093,8 @@ 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_13.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_2.F... @@ -46115,9 +46151,9 @@ Compiling OFFSET_ccsdt_lambda1_14_3_1.F... Compiling ccsdt_lambda1_14_3_2.F... Compiling ccsdt_lambda1_14_3_3.F... +Compiling ccsdt_lambda1_14_3_3_1.F... Compiling OFFSET_ccsdt_lambda1_14_3_3_1.F... Compiling ccsdt_lambda1_14_3_3_2.F... -Compiling 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... @@ -46135,8 +46171,8 @@ Compiling ccsdt_lambda1_14_8_1.F... Compiling OFFSET_ccsdt_lambda1_14_8_1.F... Compiling ccsdt_lambda1_14_8_1_1.F... -Compiling ccsdt_lambda1_14_8_1_2.F... Compiling OFFSET_ccsdt_lambda1_14_8_1_1.F... +Compiling ccsdt_lambda1_14_8_1_2.F... Compiling ccsdt_lambda1_14_9.F... Compiling ccsdt_lambda1_14_9_1.F... Compiling OFFSET_ccsdt_lambda1_14_9_1.F... @@ -46214,8 +46250,8 @@ Compiling ccsdt_lambda1_21_2_1.F... Compiling OFFSET_ccsdt_lambda1_21_2_1.F... Compiling ccsdt_lambda1_21_2_1_1.F... -Compiling ccsdt_lambda2.F... Compiling OFFSET_ccsdt_lambda1_21_2_1_1.F... +Compiling ccsdt_lambda2.F... Compiling ccsdt_lambda2_1.F... Compiling ccsdt_lambda2_2.F... Compiling ccsdt_lambda2_2_1.F... @@ -46265,12 +46301,12 @@ Compiling OFFSET_ccsdt_lambda2_10_2_1.F... Compiling ccsdt_lambda2_10_2_2.F... Compiling ccsdt_lambda2_10_2_2_1.F... -Compiling ccsdt_lambda2_10_2_2_2.F... Compiling OFFSET_ccsdt_lambda2_10_2_2_1.F... +Compiling ccsdt_lambda2_10_2_2_2.F... Compiling ccsdt_lambda2_10_2_3.F... Compiling ccsdt_lambda2_10_2_4.F... -Compiling ccsdt_lambda2_10_3_1.F... Compiling ccsdt_lambda2_10_3.F... +Compiling ccsdt_lambda2_10_3_1.F... Compiling OFFSET_ccsdt_lambda2_10_3_1.F... Compiling ccsdt_lambda2_10_3_2.F... Compiling ccsdt_lambda2_10_3_3.F... @@ -46320,8 +46356,8 @@ Compiling ccsdt_lambda2_12_6.F... Compiling ccsdt_lambda2_12_6_1.F... Compiling OFFSET_ccsdt_lambda2_12_6_1.F... -Compiling ccsdt_lambda2_12_7_1.F... Compiling ccsdt_lambda2_12_7.F... +Compiling ccsdt_lambda2_12_7_1.F... Compiling OFFSET_ccsdt_lambda2_12_7_1.F... Compiling ccsdt_lambda2_13.F... Compiling ccsdt_lambda2_13_1.F... @@ -46620,11 +46656,11 @@ Compiling alpha_2_3_7.F... Compiling alpha_2_3_8_1.F... Compiling alpha_2_3_8.F... -Compiling alpha_2_3_9_1.F... Compiling alpha_2_3_9_1_1.F... +Compiling alpha_2_3_9_1.F... Compiling alpha_2_3_9_2_1.F... -Compiling alpha_2_3_9.F... Compiling alpha_2_3_9_2.F... +Compiling alpha_2_3_9.F... Compiling alpha_2_3.F... Compiling alpha_2_4_1_1.F... Compiling alpha_2_4_1.F... @@ -46685,15 +46721,15 @@ Compiling alpha_2_5_7_1.F... Compiling alpha_2_5_7.F... Compiling alpha_2_5_8_1.F... -Compiling alpha_2_5_9_1.F... Compiling alpha_2_5_8.F... +Compiling alpha_2_5_9_1.F... Compiling alpha_2_5_9.F... Compiling alpha_2_5.F... Compiling alpha_2_6_1_1.F... Compiling alpha_2_6_1.F... Compiling alpha_2_6.F... -Compiling alpha_2_7_1_2_1.F... Compiling alpha_2_7_1_1.F... +Compiling alpha_2_7_1_2_1.F... Compiling alpha_2_7_1_2.F... Compiling alpha_2_7_1.F... Compiling alpha_2_7_2_1.F... @@ -46798,8 +46834,8 @@ Compiling offset_alpha_2_5_10_2_1.F... Compiling offset_alpha_2_5_10_3_1.F... Compiling offset_alpha_2_5_10_4_1.F... -Compiling offset_alpha_2_5_10_6_1.F... Compiling offset_alpha_2_5_10_5_1.F... +Compiling offset_alpha_2_5_10_6_1.F... Compiling offset_alpha_2_5_10_7_1.F... Compiling offset_alpha_2_5_10_8_1_1.F... Compiling offset_alpha_2_5_10_8_1.F... @@ -46823,12 +46859,12 @@ Compiling offset_alpha_2_5_5_1.F... Compiling offset_alpha_2_5_6_1.F... Compiling offset_alpha_2_5_7_1.F... -Compiling offset_alpha_2_5_9_1.F... Compiling offset_alpha_2_5_8_1.F... +Compiling offset_alpha_2_5_9_1.F... Compiling offset_alpha_2_6_1_1.F... Compiling offset_alpha_2_6_1.F... -Compiling offset_alpha_2_7_1_2_1.F... Compiling offset_alpha_2_7_1_1.F... +Compiling offset_alpha_2_7_1_2_1.F... Compiling offset_alpha_2_7_1.F... Compiling offset_alpha_2_7_2_1.F... Compiling offset_alpha_2_7_3_1.F... @@ -46846,8 +46882,8 @@ 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... @@ -46968,6 +47004,7 @@ Compiling tce_mrcc_force_orben.F... Compiling tce_mrcc_diis_init.F... Compiling tce_mrcc_heff.F... +Compiling tce_mrcc_diis.F... tce_subnxtask.F:85:72: 85 | end @@ -46978,7 +47015,6 @@ 1 | integer function nxtasksub(nproc,ichunk,p_handle) | ^ note: '__result_nxtasksub' was declared here -Compiling tce_mrcc_diis.F... Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... Compiling tce_mrcc_gacp.F... @@ -46986,6 +47022,13 @@ 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... tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -46994,13 +47037,6 @@ 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_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... @@ -47241,8 +47277,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mm' Compiling mm_input.F... Compiling mm_data.F... -Compiling mm_vdw.F... Compiling mm_coords.F... +Compiling mm_vdw.F... Compiling mm_bond.F... Compiling mm_bond_coords.F... Compiling mm_link.F... @@ -47566,14 +47602,14 @@ Compiling matvecReal.F... Compiling matvecComplex.F... Compiling dimqm_EqmE.F... -Compiling pphilo.F... Compiling t2.F... +Compiling pphilo.F... Compiling dimqm_fldpot.F... Compiling dimqm_EqmN.F... Compiling dimqm_printAtomicDipoles.F... Compiling dimqm_energy.F... -Compiling dimqm_Dens2Dipoles.F... Compiling dimqm_printDipole.F... +Compiling dimqm_Dens2Dipoles.F... Compiling dimqm_indDipoles.F... Compiling dimqm_printAtoms.F... Compiling dimqm_addop.F... @@ -47593,26 +47629,8 @@ Compiling dim_grid_quadv0.F... Compiling dim_grid_quadv0a.F... Compiling dim_grid_quadv0b.F... -Compiling dimqm_rohf.F... Compiling dimqm_seeding.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)). -Compiling dimqm_addop_uhf.F... -dimqm_printAtomicDipoles.F:63:23: - - 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 2 -...... - 63 | $ elements)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). +Compiling dimqm_rohf.F... qmr_complex.F:215:41: 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) @@ -47621,6 +47639,15 @@ 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) @@ -47635,6 +47662,30 @@ 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_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_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(*)). +dimpar_input.F:265:38: + + 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) + | 2 +...... + 265 | $ mt_int, 1, iexp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -47669,14 +47720,6 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -dimqm_printAtoms.F:39:59: - - 37 | $ elements)) - | 2 - 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) - 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). qmr_seed_real.F:188:37: 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) @@ -47725,14 +47768,6 @@ 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)). -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_real_augment.F:130:62: 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) @@ -47749,6 +47784,7 @@ 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling dimqm_addop_uhf.F... dimqm_broadcast.F:33:32: 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) @@ -47757,6 +47793,14 @@ 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +dimqm_util.F:73:57: + + 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 +...... + 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -47821,14 +47865,6 @@ 121 | $ mt_dbl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(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)). seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -47852,14 +47888,14 @@ 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -dimqm_rohf.F:136:59: +dimqm_lclfld.F:199:21: - 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) - | 2 + 81 | call ga_zero(g_dipel_i) + | 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)). + 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) dim_grid_quadv0.F:279:24: 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) @@ -47873,14 +47909,14 @@ 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) | 1 Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) -dimqm_lclfld.F:199:21: +dimqm_rohf.F:136:59: - 81 | call ga_zero(g_dipel_i) - | 2 + 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) + | 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) + 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, @@ -48079,14 +48115,6 @@ 104 | call ga_brdcst(1038,clusters, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_cdgw_graph.F:200:32: - - 182 | call ga_brdcst(1038,lvars,2*logs,0) - | 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:204:32: 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -48103,6 +48131,14 @@ 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_init.F:83:56: 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) @@ -48279,12 +48315,12 @@ Compiling ygels.F... Compiling ygelss.F... Compiling ygtsv.F... -Compiling ypftri.F... Compiling ypftrf.F... +Compiling ypftri.F... Compiling ytfsm.F... Compiling ygetrf.F... -Compiling ygetrs.F... Compiling ygetri.F... +Compiling ygetrs.F... Compiling ifily.F... Compiling jscal.F... Compiling jaxpy.F... @@ -48301,8 +48337,8 @@ Compiling ysfrk.F... Compiling ysysv.F... Compiling ysytrf.F... -Compiling ysytrs.F... Compiling ysymm.F... +Compiling ysytrs.F... Compiling ysymv.F... Compiling ysyr2k.F... Compiling ytrmm.F... @@ -51944,7 +51980,7 @@ 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.1999052 +Could not open file: tce_mrcc_sublock.F.1988555 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 @@ -52126,10 +52162,10 @@ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo "# 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 @@ -53752,7 +53788,6 @@ 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)) @@ -53769,6 +53804,7 @@ 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)) @@ -53924,10 +53960,10 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' Compiling rtdb_f2c.c... Compiling rtdb.c... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' Compiling rtdb_seq.c... Compiling context.c... Compiling context_f2c.c... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' context.c:135:13: warning: 'context_print' defined but not used [-Wunused-function] 135 | static void context_print() | ^~~~~~~~~~~~~ @@ -54046,38 +54082,6 @@ 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_gwmol.F:82:53: - - 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 -...... - 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_gwmol.F:131:58: - - 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_hessian.F:246:53: - - 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) - | 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_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -54142,6 +54146,22 @@ 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_gwmol.F:82:53: + + 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 +...... + 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_gwmol.F:131:58: + + 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) @@ -54158,6 +54178,22 @@ 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_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_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -54250,8 +54286,8 @@ Compiling sym_num_ops.F... Compiling sym_ops_get.F... Compiling sym_op_get.F... -Compiling sym_geom_prj.F... Compiling sym_pr_all.F... +Compiling sym_geom_prj.F... Compiling cross_prod.F... Compiling sym_op_cname.F... Compiling sym_pr_ops.F... @@ -54263,8 +54299,8 @@ Compiling sym_char_tab.F... Compiling sym_pr_ctab.F... Compiling sym_inv_op.F... -Compiling sym_g_sym.F... Compiling sym_mo_adapt.F... +Compiling sym_g_sym.F... Compiling wrcell.F... Compiling dctr.f... Compiling sym_irrepname.F... @@ -54346,8 +54382,6 @@ Compiling int_2c_ga.F... Compiling ma_solve.F... Compiling ga_local_mdot.F... -Compiling util_cpusec.F... -Compiling util_wallsec.F... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -54356,6 +54390,8 @@ 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +Compiling util_cpusec.F... +Compiling util_wallsec.F... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -54367,9 +54403,6 @@ Compiling gather.f... Compiling scatter.f... Compiling ga_trace_dg.F... -Compiling lcopy.f... -Compiling util_legal.F... -Compiling util_file_name.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -54378,10 +54411,12 @@ 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 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... 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'); @@ -54389,6 +54424,7 @@ fortchar.c:106:10: note: while referencing 'cstring' 106 | char cstring[FC_MAXLEN]; | ^~~~~~~ +Compiling util_file_copy.c... Compiling util_file_unlink.c... Compiling util_system.c... Compiling util_sleep.c... @@ -54408,6 +54444,14 @@ Compiling util_wall_remain.c... Compiling ga_normf.F... Compiling corr_mk_ref.F... +ga_local_mdot.F:148:36: + + 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) + | 2 +...... + 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling nw_inp_from_file.F... Compiling bgj.F... Compiling movecs_ecce.F... @@ -54418,14 +54462,6 @@ Compiling util_cflush.c... Compiling util_ascii_plot.F... Compiling util_length_scale.F... -ga_local_mdot.F:148:36: - - 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) - | 2 -...... - 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling ga_it2.F... Compiling ga_lkain_ext.F... Compiling ma_print.F... @@ -54443,6 +54479,13 @@ Compiling util_eaf_test.F... Compiling util_sf_test.F... Compiling ga_lkain_2cpl3.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; + | ^~~~~~~~ movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -54451,16 +54494,6 @@ 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_io.F... -Compiling util_xyz.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_ma.F... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -54469,12 +54502,25 @@ 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_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... +util_sgroup.F:168:54: + + 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) + | 2 + 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) + 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling util_getppn.c... +Compiling util_units.F... +Compiling util_align.F... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -54483,11 +54529,7 @@ 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_units.F... -Compiling util_align.F... Compiling util_intrsc2008.F... -Compiling util_fadvise.c... -./util_scalapack_info.bash corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -54496,6 +54538,8 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +./util_scalapack_info.bash +Compiling util_fadvise.c... bgj.F:399:60: 69 | & 1, itype)) then @@ -54510,14 +54554,6 @@ Compiling ao_1prdm_write.F... Compiling util_strips.F... Compiling util_poltensor.F... -util_sgroup.F:168:54: - - 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) - | 2 - 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) - 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling util_mygop.F... Compiling util_isnan.c... Compiling util_blasthreads.F... @@ -54526,8 +54562,6 @@ Compiling util_norm2.F... Compiling util_dpofa.F... Compiling util_dgedi.F... -Compiling linux_cpu.c... -Compiling linux_shift.F... util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) @@ -54552,17 +54586,8 @@ 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_random.c... -Compiling erfc.c... -Compiling linux_printaff.c... -util_eaf_test.F:371:30: - - 190 | $ DMAP(iter), - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling linux_cpu.c... +Compiling linux_shift.F... ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -54571,31 +54596,14 @@ 111 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -util_eaf_test.F:371:38: +util_eaf_test.F:371:30: - 191 | $ buf(1), buf_sz)) - | 2 + 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) (REAL(8)/INTEGER(8)). -Compiling linux_setfpucw.c... -util_eaf_test.F:387:29: - - 219 | $ DMAP(iter), - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:387:37: - - 220 | $ buf2(1), buf_sz)) - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). ga_lkain_2cpl3.F:1259:22: 347 | if (odebug) call ga_print(g_a) @@ -54604,6 +54612,14 @@ 1259 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +util_eaf_test.F:371:38: + + 191 | $ buf(1), buf_sz)) + | 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)). ga_lkain_2cpl3.F:1275:22: 347 | if (odebug) call ga_print(g_a) @@ -54620,10 +54636,23 @@ 1301 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' -Making all in md5 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' -Compiling util_version.F... +util_eaf_test.F: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 linux_random.c... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -54640,6 +54669,7 @@ 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) +Compiling erfc.c... util_md.F:257:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -54656,6 +54686,22 @@ 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling 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_lkain_2cpl3.F:1025:14: + + 1025 | if (debug1) then + | ^ +Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] +ga_lkain_2cpl3.F:602:20: + + 602 | logical debug1 + | ^ +note: 'debug1' was declared here Compiling util_scalapack_info.F... util_patch_test.F:626:42: @@ -54713,16 +54759,6 @@ 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)). -ga_lkain_2cpl3.F:1025:14: - - 1025 | if (debug1) then - | ^ -Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] -ga_lkain_2cpl3.F:602:20: - - 602 | logical debug1 - | ^ -note: 'debug1' was declared here util_patch_test.F:403:41: 403 | call ga_matmul_patch('n','n', 1d0, 0d0, @@ -54803,22 +54839,6 @@ 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -ga_extra.F:52:47: - - 44 | call ga_get(g_a, i, i, j, j, number, 1) - | 2 -...... - 52 | call ga_get(g_a, i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_extra.F:54:46: - - 46 | call ga_put(g_a,i, i, j, j, number, 1) - | 2 -...... - 54 | call ga_put(g_a,i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -54891,6 +54911,22 @@ 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +ga_extra.F:52:47: + + 44 | call ga_get(g_a, i, i, j, j, number, 1) + | 2 +...... + 52 | call ga_get(g_a, i, i, j, j, znumber, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_extra.F:54:46: + + 46 | call ga_put(g_a,i, i, j, j, number, 1) + | 2 +...... + 54 | call ga_put(g_a,i, i, j, j, znumber, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). ga_it2.F:1324:60: 596 | if (.not. rtdb_put(rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -54906,6 +54942,56 @@ | ^~~~~~~~~~~~~~~~~~~~~~ /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX64/depend.x -I/usr/lib/x86_64-linux-gnu/mpich/include -I/usr/lib/x86_64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/x86_64-linux-gnu/mpich/include -I/usr/lib/x86_64-linux-gnu/mpich/include > dependencies make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' +ga_lkain_2cpl3_ext.F:5289:72: + + 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)). 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... @@ -54933,6 +55019,7 @@ Compiling dgami.f... Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... +Compiling util_sillysort.F... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -54941,7 +55028,6 @@ 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_sillysort.F... Compiling util_talker.c... Compiling icopy.f... Compiling dsum.f... @@ -54959,62 +55045,20 @@ note: 'rnorm_prev' 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_talker.c: In function 'util_talker_': util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] 23 | int sock = 0, valread; | ^~~~~~~ -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' -ga_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: +util_mirror.F:24:23: - 107 | & converge_precond)) - | 2 + 24 | call nga_inquire(g_a, type, ndim, dims) + | 1 ...... - 123 | & acc)) acc = 1d-4*tol - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). + 85 | call nga_inquire(g_a, type, ndim, dims) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nxtask.F:125:72: 125 | end @@ -55025,14 +55069,6 @@ 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here -util_mirror.F:24:23: - - 24 | call nga_inquire(g_a, type, ndim, dims) - | 1 -...... - 85 | call nga_inquire(g_a, type, ndim, dims) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] dgami.f:351:72: @@ -55128,9 +55164,9 @@ Compiling memreq.c... Compiling memreq_f.c... Compiling mgs5.c... +Compiling mxm25.c... Compiling mxm5x.c... Compiling mxm88.c... -Compiling mxm25.c... Compiling mxm_ll1.c... Compiling onenorm.c... Compiling ortho.c... @@ -55138,8 +55174,6 @@ Compiling pdspevx.c... Compiling pdspgv_c.c... Compiling pdspgvx.c... -Compiling pdsptri.c... -Compiling peigs_cmod.f... 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); @@ -55153,10 +55187,6 @@ | | | | int Integer {aka long int} | %ld -de_sym.c: In function 'un_load': -de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] - 250 | Integer indx, jndx, j, k, icount; - | ^~~~~~ ci_entry.c: In function 'ci_entry_': ci_entry.c:231:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 231 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); @@ -55164,43 +55194,20 @@ | | | | int Integer {aka long int} | %ld -b_ortho.c: In function 'b_ortho': +de_sym.c: In function 'un_load': +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: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 -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} +de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] + 250 | Integer indx, jndx, j, k, icount; + | ^~~~~~ ci_entry.c: In function 'ci_size_': ci_entry.c:321:20: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); @@ -55220,10 +55227,6 @@ | | | | int Integer {aka long int} | %ld -chol_bcst.c: In function 'chol_pipe_bcast': -chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 97 | Integer *junk, k, isize; - | ^~~~~ ci_entry.c:335:37: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 335 | printf(" Peigs: ci_size_ node %d : Mapping problem\n", *me); | ~^ ~~~ @@ -55261,12 +55264,43 @@ | | | | 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} ci_entry.c:408:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 408 | printf(" Peigs: fil_mapvec_ node %d : 2nd argument is NULL i\n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld +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:409:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 409 | printf("fil_mapvec_ %d \n", i); | ~^ ~ @@ -55310,32 +55344,19 @@ | 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: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); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -choleski9.c: In function 'sub_chol0': -mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 77 | Integer me; +mapdif1.c: In function 'mapdif1_': +mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 79 | Integer me; | ^~ -clustrxx4.c: In function 'clustrinv4_': -choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~ -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; - | ^~~~ -choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~~~ -clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~~~ 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); | ~^ ~~~ @@ -55348,6 +55369,67 @@ | | | | int Integer {aka long int} | %ld +ci_entry.c:444:23: warning: the comparison will always evaluate as 'false' for the pointer operand in 'mapvec + (sizetype)((long unsigned int)k * 8)' must not be NULL [-Waddress] + 444 | if ( mapvec + k == NULL ) { + | ^~ +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 +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); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +clustrxx4.c: In function 'clustrinv4_': +memreq.c:197:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 197 | fprintf(stderr, " me = %d error in mapZ in memreq.c \n",me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +memreq_f.c: 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 +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_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 +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; + | ^~~~~~ +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; + | ^~~~~~ pscale.c: In function 'pscale_': pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] 232 | nproc, msize, maxinfo; @@ -55355,26 +55437,40 @@ pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 232 | nproc, msize, maxinfo; | ^~~~~ +memreq.c:105:32: warning: variable 'ptr_mxm25' set but not used [-Wunused-but-set-variable] + 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; + | ^~~~~~~~~ +memreq.c:105:21: warning: variable 'ptr_tred2' set but not used [-Wunused-but-set-variable] + 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; + | ^~~~~~~~~ +memreq.c:104:30: warning: variable 'ptr_clustrinv' set but not used [-Wunused-but-set-variable] + 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, + | ^~~~~~~~~~~~~ pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] 231 | Integer il, linfo, 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 ) { - | ^~ pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 231 | Integer il, linfo, me, | ^~~~~ -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: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 +memreq.c:104:21: warning: variable 'ptr_mgs' set but not used [-Wunused-but-set-variable] + 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, + | ^~~~~~~ +memreq.c:103:58: warning: variable 'ptr_inv_it' set but not used [-Wunused-but-set-variable] + 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, + | ^~~~~~~~~~ +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, + | ^~~~~~~~~~~ +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, + | ^~~~~~~~~~ +memreq.c:103:21: warning: variable 'ptr_dstebz' set but not used [-Wunused-but-set-variable] + 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, + | ^~~~~~~~~~ pstein5.c: In function 'pstein5': +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, + | ^~~~~~~~~ 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", | ~^ @@ -55395,12 +55491,28 @@ | ~~~~~~ | | | 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 +peigs_dlasq1.c: In function 'peigs_dlasq1': +peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 33 | printf(" error in ylasq1 info = %d \n", *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 34 | sprintf( filename, "pdspevx.%d", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 12 | Integer i, j, iii, me, nproc; + | ^~~~~ 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", | ~^ @@ -55421,33 +55533,19 @@ | ~~~~~~ | | | Integer {aka long int} -peigs_dlasq1.c: In function 'peigs_dlasq1': -memreq.c: In function 'memreq_': -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 -memreq_f.c: In function 'fmemreq_': -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 -memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -memreq.c:181:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 181 | fprintf(stderr, " me = %d error in mapB in memreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +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 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", | ~^ @@ -55458,27 +55556,12 @@ | ~~ | | | Integer {aka long int} -peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -memreq.c:197:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 197 | fprintf(stderr, " me = %d error in mapZ in memreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 12 | Integer i, j, iii, me, nproc; - | ^~~~~ +peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] + 39 | fflush(file); + | ^~~~~~~~~~~~ +peigs_dlasq1.c:38:5: note: call to 'fclose' here + 38 | fclose(file); + | ^~~~~~~~~~~~ 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", | ~^ @@ -55489,6 +55572,7 @@ | ~~~~~ | | | Integer {aka long int} +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", | ~^ @@ -55499,76 +55583,69 @@ | ~~~~~~~ | | | Integer {aka long int} -mgscs.c: In function 'mgscs': -mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c: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); - | ^~~~~~~~~~~~ +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; + | ^~~~~ +ortho.c: In function 'ortho': clustrfix.c: In function 'clustrfix_': +ortho.c:162:44: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 163 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +ortho.c:162:54: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 163 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +ortho.c:162:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 163 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} 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 -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; - | ^~~~~~~~~ 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 -memreq.c:105:21: warning: variable 'ptr_tred2' set but not used [-Wunused-but-set-variable] - 105 | ptr_tred2, ptr_mxm25, ptr_pdspevx; - | ^~~~~~~~~ -memreq.c:104:30: warning: variable 'ptr_clustrinv' set but not used [-Wunused-but-set-variable] - 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, - | ^~~~~~~~~~~~~ -memreq.c:104:21: warning: variable 'ptr_mgs' set but not used [-Wunused-but-set-variable] - 104 | ptr_mgs, ptr_clustrinv, ptr_pstein, ptr_pdsptri, - | ^~~~~~~ -memreq.c:103:58: warning: variable 'ptr_inv_it' set but not used [-Wunused-but-set-variable] - 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, - | ^~~~~~~~~~ -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, - | ^~~~~~~~~~~ -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, - | ^~~~~~~~~~ -memreq.c:103:21: warning: variable 'ptr_dstebz' set but not used [-Wunused-but-set-variable] - 103 | ptr_dstebz, ptr_pstebz, ptr_clustrf, ptr_inv_it, - | ^~~~~~~~~~ -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, - | ^~~~~~~~~ -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]); | ~^ ~~~~~~~~~~~~~~~~~~ | | | | 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; - | ^~~~~ +mgscs.c: In function 'mgscs': +mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld clustrfix.c: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]); | ~^ ~~~~~~~~~~~~~~~~~~ @@ -55587,78 +55664,27 @@ clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] 127 | Integer jblk, nblk; | ^~~~ -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; - | ^~~~~ -inverse.c: In function 'inverseL': -inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 225 | Integer length; - | ^~~~~~ -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 -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) - | ^~~~~~~~~~~~ -ortho.c: In function 'ortho': +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; + | ^~~~ exit.c: In function 'g_exit2_': -ortho.c:162:44: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 163 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -ortho.c:162:54: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 163 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} 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 -ortho.c:162:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 163 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} 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 +clustrfix.c: At top level: +clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] + 62 | static Integer clustr_check(c1, cn, imin, imax) + | ^~~~~~~~~~~~ exit.c: In function 'g_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); @@ -55678,7 +55704,80 @@ | | | | 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; + | ^~~~~ +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 ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspev_c.c:287:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); + | ~^ ~~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdspev_c.c:315:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 316 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspev_c.c:315:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 316 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspev_c.c:341:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 342 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspev_c.c:341:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 342 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspev_c.c:357:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 357 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspgv_c.c: In function 'pdspgv': +pdspev_c.c:382:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 382 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspgv_c.c: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", | ~^ @@ -55699,19 +55798,9 @@ | ~~~~~~ | | | Integer {aka long int} -pdspev_c.c: In function 'pdspev': -pdspev_c.c:287:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c:287:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); - | ~^ ~~~~~~ - | | | - | int Integer {aka long int} - | %ld +pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, + | ^~~~~ 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", | ~^ @@ -55732,26 +55821,7 @@ | ~~~~~~ | | | Integer {aka long int} -pdspev_c.c:315:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 316 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspev_c.c:315:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 316 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} +pdspevx.c: In function 'pdspevx': 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", | ~^ @@ -55762,7 +55832,6 @@ | ~~ | | | Integer {aka long int} -pdspevx.c: In function 'pdspevx': 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", | ~^ @@ -55773,57 +55842,24 @@ | ~~~~~~ | | | Integer {aka long int} -pdspev_c.c:341:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 342 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspev_c.c:341:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 342 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_c.c:406:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 406 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld pdspevx.c:353:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 353 | sprintf( filename, "pdspevx.%d", me); | ~^ ~~ | | | | int Integer {aka long int} | %ld -pdspev_c.c:357:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 357 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +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 -pdspev_c.c:382:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 382 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -Compiling pipe_fut.c... 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", | ~^ @@ -55834,9 +55870,6 @@ | ~~ | | | Integer {aka long int} -pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 229 | Integer i, j, k, isize, msize, me, nproc; - | ^~~~~ pdspevx.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -55847,10 +55880,6 @@ | ~~~~~~ | | | Integer {aka long int} -Compiling pmmLSL.c... -pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, - | ^~~~~ pdspevx.c:455:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -55861,6 +55890,9 @@ | ~~ | | | Integer {aka long int} +pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 229 | Integer i, j, k, isize, msize, me, nproc; + | ^~~~~ pdspevx.c:455:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -55903,97 +55935,53 @@ | | | | int Integer {aka long int} | %ld -pdsptri.c: In function 'pdsptri': -pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 351 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdsptri.c:350:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 351 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} pdspevx.c:937:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -pdsptri.c: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} +Compiling pdsptri.c... 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: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 -Compiling pmmLUL.c... -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 +Compiling peigs_cmod.f... 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:573:36: 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 -Compiling pmmlsl2.c... -pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld pdspevx.c:1068:62: 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} pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] 289 | Integer iscale; | ^~~~~~ @@ -56021,30 +56009,10 @@ pdspevx.c:267:14: warning: variable 'nZ2' set but not used [-Wunused-but-set-variable] 267 | isize, nZ2, | ^~~ +Compiling pipe_fut.c... pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ -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", | ~^ @@ -56075,7 +56043,7 @@ | ~~ | | | Integer {aka long int} -Compiling pxerbla.c... +Compiling pmmLSL.c... 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", | ~^ @@ -56104,7 +56072,6 @@ | | | | int Integer {aka long int} | %ld -Compiling qsort.c... pdspgvx.c:710:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ @@ -56135,27 +56102,94 @@ | | | | int Integer {aka long int} | %ld +Compiling pmmLUL.c... +Compiling pmmlsl2.c... +Compiling pxerbla.c... +Compiling qsort.c... Compiling resid.c... Compiling residual.c... Compiling sfnorm.c... Compiling shellsort.c... -Compiling sonenorm.c... -Compiling soluf.c... -Compiling soort.c... -Compiling sort.c... -Compiling sorteig.c... -pipe_fut.c: In function 'pipe_bcst_fut_col': -pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 85 | Integer *junk, *ptr, k, isize; - | ^~~~~ pmmLSL.c: In function 'pmmLSL': pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; | ^~~~~~ +Compiling soluf.c... +pdsptri.c: In function 'pdsptri': +pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 351 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdsptri.c:350:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 351 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +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} pmmLUL.c: In function 'pmmLUL': +pipe_fut.c: In function 'pipe_bcst_fut_col': +pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 85 | Integer *junk, *ptr, k, isize; + | ^~~~~ pmmLUL.c: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:534:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdsptri.c:534:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +Compiling sonenorm.c... +Compiling soort.c... pmmlsl2.c: In function 'pmmlsl2': pmmlsl2.c:91:28: warning: variable 'scratch' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision *d_ptr, *scratch, *buff, **b_ptr, **matrix2; @@ -56163,17 +56197,10 @@ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ +Compiling sort.c... +Compiling sorteig.c... Compiling tred22.c... -sort.c: In function 'G_count': -sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] - 43 | Integer i, j, *k; - | ^ Compiling treesort3.c... -sorteig.c: In function 'sorteig': -Compiling tresid.c... -sorteig.c:61:27: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] - 61 | Integer me, naproc, nvecsZ, indx, jj, isaved, jlast, itmp, - | ^~~~~~ 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); @@ -56181,18 +56208,39 @@ | | | | int Integer {aka long int} | %ld -Compiling util.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; + | ^ +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, + | ^~~~~~ soluf.c: In function 'upperUF_': soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision safeulp; | ^~~~~~~ +Compiling tresid.c... +Compiling util.c... +Compiling xerbla.c... treesort3.c: In function 'reduce_list3': treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] 109 | Integer *junk, k, num_indx; | ^~~~ -Compiling xerbla.c... Compiling mapchk.c... Compiling pdiff.c... +Compiling pgexit.c... +Compiling reducemap.c... +Compiling pstebz10.c... +mapchk.c: In function 'mapchk_': +mapchk.c:59:3: warning: this 'for' clause does not guard... [-Wmisleading-indentation] + 59 | for (indx = 0; indx < *n; indx++ ) + | ^~~ +mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' + 64 | iptr++; + | ^~~~ +Compiling pstebz11.c... +Compiling inv_it4.c... tred22.c: In function 'tred2': tred22.c:328:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 328 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); @@ -56206,25 +56254,16 @@ | | | | int Integer {aka long int} | %ld +Compiling inv_it5.c... +Compiling inv_it3.c... +Compiling peigs_tldlfact.c... tresid.c: In function 'tresid': tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] 118 | DoublePrecision t, derror, normA, ulp, dumb; | ^~~~ -Compiling pgexit.c... -Compiling reducemap.c... -Compiling pstebz10.c... -Compiling pstebz11.c... -mapchk.c: In function 'mapchk_': -mapchk.c:59:3: warning: this 'for' clause does not guard... [-Wmisleading-indentation] - 59 | for (indx = 0; indx < *n; indx++ ) - | ^~~ -mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' - 64 | iptr++; - | ^~~~ -Compiling inv_it4.c... -Compiling inv_it5.c... -Compiling inv_it3.c... xerbla.c: In function 'xerbla': +Compiling r_ritz.c... +Compiling clustrf5.c... 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_()); | ~^ ~~~~~~~~~ @@ -56241,10 +56280,14 @@ | ~~~~~ | | | 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_() ); + | ~^ ~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld pdiff.c: In function 'pdiff': pdiff.c:104:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 104 | fprintf( stderr, " Error in pdiff. me = %d not in proclist. \n", me ); @@ -56272,35 +56315,6 @@ | ~~~~~~~~~ | | | Integer {aka long int} -pstebz11.c: In function 'pstebz11_': -pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] - 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; - | ^~~~~ -pstebz11.c:246:26: warning: variable 'reig' set but not used [-Wunused-but-set-variable] - 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; - | ^~~~ -pstebz11.c:228:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 228 | nproc, msize, maxinfo, *i_work, *proclist; - | ^~~~~ -pstebz11.c:227:30: warning: unused variable 'k' [-Wunused-variable] - 227 | iii, m, nlow, me, ncol, k, nn_procs, - | ^ -pstebz11.c:226:34: warning: unused variable 'ival' [-Wunused-variable] - 226 | nhigh, numeig, irem, isize, ival, linfo, - | ^~~~ -pstebz11.c:225:20: warning: unused variable 'indx' [-Wunused-variable] - 225 | Integer indx, il, iu, ifakeme, itype, - | ^~~~ -pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] - 221 | char msg[35], *cptr; - | ^~~~ -pgexit.c: In function 'pgexit': -pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); - | ~^ ~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld pstebz10.c: In function 'pstebz10_': pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 244 | DoublePrecision eps, tmp; @@ -56328,6 +56342,28 @@ inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; | ^~~~~~ +pstebz11.c: In function 'pstebz11_': +pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] + 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; + | ^~~~~ +pstebz11.c:246:26: warning: variable 'reig' set but not used [-Wunused-but-set-variable] + 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; + | ^~~~ +pstebz11.c:228:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 228 | nproc, msize, maxinfo, *i_work, *proclist; + | ^~~~~ +pstebz11.c:227:30: warning: unused variable 'k' [-Wunused-variable] + 227 | iii, m, nlow, me, ncol, k, nn_procs, + | ^ +pstebz11.c:226:34: warning: unused variable 'ival' [-Wunused-variable] + 226 | nhigh, numeig, irem, isize, ival, linfo, + | ^~~~ +pstebz11.c:225:20: warning: unused variable 'indx' [-Wunused-variable] + 225 | Integer indx, il, iu, ifakeme, itype, + | ^~~~ +pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] + 221 | char msg[35], *cptr; + | ^~~~ 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; @@ -56378,8 +56414,8 @@ Compiling damax.f... Compiling dlaebz2.F... Compiling dstebz3.F... -Compiling neblw2.F... Compiling heapsort.f... +Compiling neblw2.F... Compiling dgetavec.F... Compiling dgetavec2.f... Compiling dgetavec3.f... @@ -56462,11 +56498,6 @@ 84 | integer srcpos | ^ Warning: 'srcpos' may be used uninitialized [-Wmaybe-uninitialized] -mxsubs.F:571:21: - - 571 | ireslt = mxwrit (data,isize,ito,itype) - | ^ -Warning: 'ireslt' may be used uninitialized [-Wmaybe-uninitialized] mxcombv1.F:342:72: 342 | prtnr = nodel(prtlpos+1) @@ -56477,6 +56508,11 @@ 135 | integer prtnr, prtlpos | ^ note: 'prtlpos' was declared here +mxsubs.F:571:21: + + 571 | ireslt = mxwrit (data,isize,ito,itype) + | ^ +Warning: 'ireslt' may be used uninitialized [-Wmaybe-uninitialized] make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/comm' (cd ./ctof; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/ctof' @@ -56496,37 +56532,6 @@ Compiling tresid_f.c... Compiling choleski_f.c... Compiling inverse_f.c... -ortho_f.c: In function 'ortho_': -ortho_f.c:115:46: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | 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} bortho_f.c: In function 'bortho_': bortho_f.c:120:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", @@ -56558,6 +56563,37 @@ | ~~ | | | 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", @@ -56596,6 +56632,17 @@ | ~~ | | | Integer {aka long int} +pdspgv_f.c: In function 'pdspgv_': +pdspgv_f.c:159:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 160 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} pdspgvx_f.c:179:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -56606,6 +56653,22 @@ | ~~~~~~ | | | Integer {aka long int} +pdspgv_f.c:159:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 160 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgv_f.c:172:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 172 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspgvx_f.c:192:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 192 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); | ~^ ~~ @@ -56623,7 +56686,6 @@ | ~~ | | | Integer {aka long int} -pdspgv_f.c: In function 'pdspgv_': 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", | ~^ @@ -56634,38 +56696,12 @@ | ~~~~~~ | | | Integer {aka long int} -pdspgv_f.c:159:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 160 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspgv_f.c:159:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 160 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} pdspevx_f.c:182:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 182 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -pdspgv_f.c:172:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 172 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/ctof' rm -f libpeigs.a ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpeigs.a comm/*.o ctof/*.o src/c/*.o src/f77/*.o @@ -56833,15 +56869,15 @@ note: this is the location of the previous definition Compiling int_l1eov.F... Compiling int_l1epe.F... -Compiling int_l2e2c.F... -Compiling int_l2e3c.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS Warning: "USE_TEXAS" redefined +Compiling int_l2e2c.F... :11:0: note: this is the location of the previous definition +Compiling int_l2e3c.F... Compiling int_lgen1e.F... Compiling int_mem.F... Compiling int_mpolel.F... @@ -56873,37 +56909,8 @@ Compiling intp_1eke.F... Compiling intp_1eov.F... Compiling intp_1epe.F... -intbd_2e4c.F:283:29: - - 227 | call ycopy (numint,eri,1,scr,1) - | 2 -...... - 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -intbd_2e4c.F:293:32: - - 227 | call ycopy (numint,eri,1,scr,1) - | 2 -...... - 293 | call ycopy((3*nint_s),0.0d00,0, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling intp_2e2c.F... Compiling intp_2e3c.F... -Compiling intp_mpole.F... -Compiling intp_1e1cpe.F... -intbdd_2e4c.F:236:25: - - 236 | call ycopy (numint,eri,1,scr,1) - | 1 -...... - 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling intp_2e3ct.F... -Compiling intp_mpolel.F... -Compiling intp_txyz.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -56912,7 +56919,6 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intpd_1e1cpe.F... intd_2e4c.F:286:21: 286 | call ycopy(3,0.0d00,0,roff,1) @@ -56929,17 +56935,53 @@ 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_mpole.F... +intbd_2e4c.F:283:29: + + 227 | call ycopy (numint,eri,1,scr,1) + | 2 +...... + 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +intbd_2e4c.F:293:32: + + 227 | call ycopy (numint,eri,1,scr,1) + | 2 +...... + 293 | call ycopy((3*nint_s),0.0d00,0, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling intp_1e1cpe.F... +Compiling intp_2e3ct.F... +Compiling intp_mpolel.F... +Compiling intp_txyz.F... +Compiling intpd_1e1cpe.F... +intbdd_2e4c.F:236:25: + + 236 | call ycopy (numint,eri,1,scr,1) + | 1 +...... + 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling intpd_1eke.F... Compiling intpd_1eov.F... Compiling intpd_1epe.F... -Compiling intpd_2e3c.F... Compiling intpd_2e2c.F... +Compiling intpd_2e3c.F... Compiling intpd_2e3ct.F... -Compiling intso_1e.F... Compiling intpd_mpolel.F... +Compiling intso_1e.F... +int_init.F:82:47: + + 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then + | 1 +...... + 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling intd_1eso.F... -Compiling int_1epvpe.F... -Compiling int_1epxvpe.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -56948,30 +56990,24 @@ 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)). -int_init.F:82:47: +Compiling int_1epvpe.F... +intd_init.F:368:50: - 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then - | 1 + 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) + | 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)). + 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling int_1epxvpe.F... Compiling int_vstat1e.F... -Compiling int_1eelec.F... Compiling intdd_1eecp1.F... +Compiling int_1eelec.F... Compiling int_giaoh01.F... Compiling int_giaoh11.F... Compiling int_giaol10.F... Compiling int_giaos10.F... Compiling int_giaotv10.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_giaobq10.F... Compiling int_giao_2e.F... Compiling int_pso.F... @@ -57247,8 +57283,8 @@ Compiling hf2d_2a2b.F... Compiling hf2d_3a.F... Compiling hf2d_3a2b.F... -Compiling hf1PRtoAB.f... Compiling hf2d_all.F... +Compiling hf1PRtoAB.f... Compiling hf2PRtoAB.f... Compiling hf2QStoCD.f... Compiling hfd3oi.F... @@ -57431,6 +57467,16 @@ 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 Warning: Type mismatch in argument 'ibl_uniqe' 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 gencon.f:352:72: 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) @@ -57796,91 +57842,6 @@ 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 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 -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) -trobsa.F:292:72: - - 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:329:72: - - 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:348:72: - - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:364:72: - - 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:372:72: - - 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:382:72: - - 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) @@ -58131,96 +58092,81 @@ 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_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: +amshift.F:82:72: - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) | 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 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:141:72: - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + 141 | * bl(indxx),lni*lnj,lnk*lnl) | 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 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:168:72: - 122 | * bl(mxsize),bl(mxpair)) + 168 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:180:72: - 122 | * bl(mxsize),bl(mxpair)) + 180 | * bl(indxx),lni,lnj,lnk,lnl) | 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 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:195:72: - 122 | * bl(mxsize),bl(mxpair)) + 195 | * bl(indxx),lni,lnj,lnk,lnl) | 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 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:219:72: - 122 | * bl(mxsize),bl(mxpair)) + 219 | * bl(indxx),lni,lnj,lnk,lnl) | 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 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:251:72: - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + 251 | * bl(indxx),lni,lnj,lnk,lnl) | 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 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:299:72: - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + 299 | * bl(indxx),lni,lnj,lnk,lnl) | 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 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:341:72: - 1632 | * bl(nklbd),bl(nkled)) + 341 | * bl(indxx),lni,lnj,lnk,lnl) | 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 'indxx' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:292:72: - 1632 | * bl(nklbd),bl(nkled)) + 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) | 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 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:329:72: - 1632 | * bl(nklbd),bl(nkled)) + 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) | 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 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:348:72: - 1632 | * bl(nklbd),bl(nkled)) + 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) | 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 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:364:72: - 1632 | * bl(nklbd),bl(nkled)) + 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) | 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 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:372:72: - 1632 | * bl(nklbd),bl(nkled)) + 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) | 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 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:382:72: - 1632 | * bl(nklbd),bl(nkled)) + 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -58466,6 +58412,16 @@ 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +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:857:72: 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) @@ -58486,11 +58442,46 @@ 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +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:868:72: 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_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) assemblx.F:55:72: 55 | * bl(ibuf2),bl(indx)) @@ -58511,11 +58502,21 @@ 76 | * bl(iaax),bl(ibbx),bl(iccx)) | 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 'nblock1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:81:72: 81 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +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:91:72: 91 | * bl(iaax),bl(ibbx),bl(iccx),bl(iexpo)) @@ -58526,6 +58527,41 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F: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) precalc2.F:34:72: 34 | * nij_uniqe,bl(ij_uniqe_p) ) @@ -58724,6 +58760,31 @@ 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) @@ -58764,31 +58825,6 @@ 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)) @@ -58931,8 +58967,6 @@ Compiling ecp_t2_init2.F... Compiling ecp_t2_p0pow.F... Compiling ecp_t2_p1pow.F... -Compiling ecp_up_k.f... -Compiling ecp_local0.F... ecp_c2snorm.F:42:72: 42 | wa = wa/sqrt(wb*wc) @@ -58943,13 +58977,15 @@ 20 | double precision wa,wb,wc,zero,half | ^ note: 'wa' was declared here +Compiling ecp_up_k.f... +Compiling ecp_local0.F... Compiling ecp_local1.F... Compiling ecp_local2.F... Compiling ecp_locint1.F... Compiling ecp_skipint.F... Compiling ecp_t1_Q3asy.F... -Compiling ecp_t1_Q3pow.F... Compiling ecp_t1_Q3int.F... +Compiling ecp_t1_Q3pow.F... Compiling ecp_t1_Q4int.F... Compiling ecp_t2_init3.f... Compiling ecp_t2_init4.f... @@ -58957,11 +58993,11 @@ Compiling ecp_t2_p4pow.F... Compiling ecp_ind_var.f... Compiling ecp_gradient.F... -Compiling ecp_grad_b.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... -Compiling ecp_hessian.F... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) @@ -59026,27 +59062,18 @@ Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... -Compiling hnd_giaxyz.F... Compiling hnd_giahnd.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] +Compiling hnd_giaxyz.F... 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_jkwrys.F... -Compiling hnd_spdgia.F... -Compiling hnd_pso.F... -Compiling hnd_ops.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -59143,11 +59170,20 @@ 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_wleg.F... +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_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_dso.F... Compiling hnd_init_1eelec.F... +Compiling hnd_init_dso.F... Compiling hnd_init_1emtpl.F... Compiling hnd_init_pso.F... Compiling hnd_init_ops.F... @@ -59378,8 +59414,6 @@ Compiling rohf.F... Compiling rohf_nr_sol.F... Compiling rohf_wrap.F... -Compiling rohf_canon.F... -Compiling rohf_k2cf.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -59396,8 +59430,6 @@ 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_precon.F... -Compiling rohf_shift.F... scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -59414,9 +59446,11 @@ 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_canon.F... +Compiling rohf_k2cf.F... +Compiling rohf_precon.F... +Compiling rohf_shift.F... Compiling rohf_step.F... -Compiling rohf_rotate.F... -Compiling scf_get_info.F... scf_lindep.F:69:51: 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then @@ -59433,7 +59467,6 @@ 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_hscale.F... movecs_proj.F:181:32: 172 | call int_init(rtdb,2,basis_handles) @@ -59442,7 +59475,6 @@ 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling fock_2e_file.F... fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -59491,6 +59523,7 @@ 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rohf_rotate.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -59507,13 +59540,13 @@ 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 rohf_hscale.F... +Compiling fock_2e_file.F... Compiling rohf_hxx.F... Compiling rohf_fock.F... Compiling rohf_fock2g.F... Compiling scf_movecs.F... -Compiling rohf_h1e.F... -Compiling rohf_h2e.F... -Compiling rohf_hessv2.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -59530,6 +59563,7 @@ 134 | & 32, 32, g_movecs)) call errquit('scf_v_g: alpha MOs',0, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rohf_h1e.F... scf_vec_guess.F:141:24: 124 | & 32, 32, g_tmp)) call errquit('scf_v_g: tmp MOs', 0, @@ -59554,7 +59588,6 @@ 164 | $ odensityscreen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling rohf_dens.F... scf_vec_guess.F:295:31: 144 | call ga_copy(g_tmp, g_movecs) @@ -59603,7 +59636,6 @@ 339 | if (.not. ga_destroy(g_tmp)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling movecs_phase.F... scf_vec_guess.F:341:39: 128 | if (.not. ga_destroy(g_movecs)) @@ -59612,12 +59644,21 @@ 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_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... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -59634,7 +59675,6 @@ 92 | $ zero, crohf_g_fcv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling riscf_list.F... rohf_canon.F:96:20: 79 | $ zero, g_movecs) @@ -59667,15 +59707,7 @@ 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 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... rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -59684,11 +59716,7 @@ 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling movecs_pr_anal.F... -Compiling rohf_lagr.F... -Compiling rohf_diis.F... -Compiling rhf_fock.F... -Compiling multipole.F... +Compiling print_integ_list.F... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) @@ -59705,8 +59733,16 @@ 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling movecs_frag.F... +Compiling print_1eints.F... +Compiling riscf_square.F... +Compiling riscf_io.F... +Compiling movecs_pr_anal.F... +Compiling rohf_lagr.F... +Compiling rohf_diis.F... +Compiling rhf_fock.F... +Compiling multipole.F... Compiling ga_mat_to_vec.F... +Compiling movecs_frag.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -59739,8 +59775,16 @@ 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 int_dip_ga.F... Compiling localize.F... +scf_movecs.F:94:40: + + 16 | $ g_movecs)) + | 2 +...... + 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling int_dip_ga.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -59750,15 +59794,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling fock_xc.F... -Compiling fock_j_fit.F... -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_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -59767,64 +59802,21 @@ 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_movecs.F:94:40: +Compiling fock_j_fit.F... +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 rohf_jkfac.F... Compiling uhf_jkfac.F... Compiling rohf_hessv3.F... Compiling fock_2e_cam.F... -Compiling scf_frozemb.F... Compiling ga_get2eri.F... -Compiling print_integrals.F... -Compiling rohf_hessv2_ext.F... -Compiling rohf_hessv3_ext.F... -Compiling uhf_hessv2_ext.F... -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 scf_frozemb.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -59833,7 +59825,6 @@ 293 | $ g_movec, 1, nbf, voff, nmo, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling uhf_precond_ext.F... rohf_hessv2.F:294:14: 290 | $ g_movec, 1, nclosed, 1, nbf, @@ -59890,7 +59881,6 @@ 488 | $ 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 scf_dump_evp_input.F... rohf_hessv2.F:514:33: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -59899,6 +59889,7 @@ 514 | $ g_movec, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling print_integrals.F... rohf_hessv2.F:515:33: 290 | $ g_movec, 1, nclosed, 1, nbf, @@ -59931,7 +59922,6 @@ 551 | $ g_movec, ooff, oend, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cosmo_fock.F... rohf_hessv2.F:552:17: 290 | $ g_movec, 1, nclosed, 1, nbf, @@ -59940,6 +59930,50 @@ 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 rohf_hessv2_ext.F... +Compiling rohf_hessv3_ext.F... +Compiling uhf_hessv2_ext.F... +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 uhf_precond_ext.F... movecs_frag.F:84:63: 56 | $ call errquit('movecs_fragment: no fragment info?',0, @@ -59948,6 +59982,8 @@ 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' @@ -61676,14 +61712,6 @@ 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) @@ -61708,6 +61736,14 @@ 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_frac_mo_so.F:59:9: + + 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) + | 2 +...... + 59 | & dbl_mb(k_occ)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). sym_mo_adapt_so.F:436:30: 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -61715,22 +61751,6 @@ 436 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -movecs_anal_so.F:464:49: - - 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, - | 2 - 463 | $ 0.0d0,g_tmp2) - 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -movecs_anal_so.F:464:56: - - 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, - | 2 - 463 | $ 0.0d0,g_tmp2) - 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -61779,6 +61799,22 @@ 2340 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +movecs_anal_so.F:464:49: + + 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, + | 2 + 463 | $ 0.0d0,g_tmp2) + 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +movecs_anal_so.F:464:56: + + 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, + | 2 + 463 | $ 0.0d0,g_tmp2) + 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -61935,8 +61971,6 @@ Compiling xc_xtpss03.F... Compiling xc_ctpss03.F... Compiling xc_oep.F... -Compiling xc_sic_pert.F... -Compiling xc_sic.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -61945,8 +61979,7 @@ 2530 | call ycopy(nq,0d0,0,crad,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling localize_sic.F... -Compiling xc_optx.F... +Compiling xc_sic_pert.F... xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, @@ -61957,6 +61990,9 @@ 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) +Compiling xc_sic.F... +Compiling localize_sic.F... +Compiling xc_optx.F... Compiling xc_optc.F... Compiling xc_atomblock.F... Compiling xc_replicated.F... @@ -61979,7 +62015,46 @@ Compiling xc_s12x.F... Compiling xc_cams12x.F... Compiling xc_camb88.F... -Compiling xc_att_xc.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_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -62090,49 +62165,8 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here +Compiling xc_att_xc.F... Compiling xc_camxpbe96.F... -Compiling xc_camxlsd.F... -Compiling xc_xwpbe.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_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -62173,10 +62207,11 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss4' 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... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -62187,7 +62222,6 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp1' was declared here -Compiling xc_xmn12.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -62218,10 +62252,52 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp4' was declared here +Compiling xc_xm11.F... +Compiling xc_xmn12.F... Compiling xc_xmn15.F... Compiling xc_csogga.F... Compiling xc_cm11.F... Compiling steric_energy.F... +xc_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 @@ -62336,6 +62412,7 @@ Compiling xc_xpw86.F... Compiling xc_xb86b.F... Compiling xc_xdm.F... +Compiling ts_eval_fnl.F... xc_csogga.F:65:31: 65 | double precision CcA(0:5),CcB(0:5) @@ -62426,58 +62503,19 @@ 65 | double precision CcA(0:5),CcB(0:5) | ^ note: 'ccb[5]' was declared here -Compiling ts_eval_fnl.F... Compiling ts_tf.F... Compiling ts_vw.F... Compiling xc_xn12.F... Compiling xc_xscan.F... Compiling xc_cscan.F... Compiling xc_xscanl.F... -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_cscanl.F... Compiling ts_pc.F... Compiling xc_xncap.F... Compiling xc_xr2scan.F... Compiling xc_xr2scanl.F... +Compiling xc_cr2scan.F... +Compiling xc_cr2scanl.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -62548,6 +62586,7 @@ 202 | CC12 = 6.50814D+01 | ^ note: 'cc12' was declared here +Compiling xc_hcth_extra.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -62638,11 +62677,10 @@ 211 | CC33 = -2.41834D+00 | ^ note: 'cc33' was declared here -Compiling xc_cr2scanl.F... -Compiling xc_cr2scan.F... -Compiling xc_hcth_extra.F... Compiling xc_rhogen_adft.F... Compiling xc_tabcd_adft.F... +Compiling xc_vdw_main.F... +Compiling xc_vdw_util.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -62803,8 +62841,6 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here -Compiling xc_vdw_main.F... -Compiling xc_vdw_util.F... xc_xdm.F:29:56: 25 | & lxdm)) lxdm = 0 @@ -63170,30 +63206,6 @@ 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_invariant.F:235:19: - - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -...... - 235 | call ycopy(9,qrot,1,qin,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_invariant.F:107:22: - - 107 | call ycopy(9,qrot,1,c,1) - | 1 -...... - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_init.F:83:22: - - 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 2 -...... - 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). grid_acc_def.F:336:57: 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -63210,6 +63222,30 @@ 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)) + | 2 +...... + 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +grid_invariant.F:235:19: + + 151 | call ycopy(9,0d0,0,qrot, 1) + | 2 +...... + 235 | call ycopy(9,qrot,1,qin,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +grid_invariant.F:107:22: + + 107 | call ycopy(9,qrot,1,c,1) + | 1 +...... + 151 | call ycopy(9,0d0,0,qrot, 1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -63289,6 +63325,14 @@ 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_quadv0a.F:237:34: + + 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes + | 1 +...... + 274 | call ga_dgop(2015, q_becke , ncenters, '+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -63337,6 +63381,14 @@ 778 | & .false.,0d0,0d0, dbl_mb(k_scr)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +grid_quadv0b.F:806:29: + + 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) + | 2 +...... + 806 | & .false.,0d0,0d0,0d0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 @@ -63347,14 +63399,6 @@ 36 | double precision ass,distnc,distnn,wsum | ^ note: 'ass' was declared here -grid_quadv0b.F:806:29: - - 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) - | 2 -...... - 806 | & .false.,0d0,0d0,0d0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0b.F:830:26: 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) @@ -63363,14 +63407,6 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_quadv0a.F:237:34: - - 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes - | 1 -...... - 274 | call ga_dgop(2015, q_becke , ncenters, '+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0a.F:243:9: 243 | if(oprint_qbecke) then @@ -63496,6 +63532,22 @@ 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +dftg_gridv0b.F:332:22: + + 294 | & natoms, 1,1,1, + | 2 +...... + 332 | N natoms, curatoms, ncuratoms, 1, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dftg_gridv0b.F:574:14: + + 549 | & 0d0,0,3*ncuratoms, + | 2 +...... + 574 | & curatoms, ncuratoms, 1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dftg_gridv0.F:195:9: 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) @@ -63514,22 +63566,6 @@ 33 | . iga_dens, force, 0d0, 0, 1, natoms, | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) -dftg_gridv0b.F:332:22: - - 294 | & natoms, 1,1,1, - | 2 -...... - 332 | N natoms, curatoms, ncuratoms, 1, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dftg_gridv0b.F:574:14: - - 549 | & 0d0,0,3*ncuratoms, - | 2 -...... - 574 | & curatoms, ncuratoms, 1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_gradients.F:544:52: 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) @@ -63666,14 +63702,6 @@ 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_iguess.F:172:64: - - 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) - | 2 -...... - 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_energy.F:163:54: 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -63690,6 +63718,22 @@ 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_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_basis.F:105:29: 61 | call int_init(rtdb, 1, cd_bas_han) @@ -63698,6 +63742,14 @@ 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_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_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -63706,46 +63758,6 @@ 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_davidson.F:262:51: - - 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) - | 2 -...... - 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tddft_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_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -63818,6 +63830,46 @@ 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_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_prod_v.F:161:51: 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) @@ -63826,22 +63878,6 @@ 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -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. @@ -63900,10 +63936,6 @@ 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... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -63912,6 +63944,7 @@ 154 | if (rtdb_get(rtdb,'tddft_grad:debug', mt_log, 1, odebug)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling tddft_grad_grad_2e.F... tddft_gradient.F:475:61: 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -63928,8 +63961,8 @@ 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_compute_energy.F... -Compiling tddft_grad_anti_symmetrize.F... +Compiling tddft_grad_make_2pdm.F... +Compiling tddft_grad_print_result.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -63938,6 +63971,9 @@ 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_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... @@ -63947,17 +63983,6 @@ Compiling tddft_grad_solve_load_x.F... Compiling tddft_grad_solve_save_x.F... Compiling tddft_grad_dxcdmat.F... -Compiling tddft_grad_dfxc.F... -Compiling tddft_grad_quadv0b.F... -tddft_grad_solve_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_dvxc.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -63966,6 +63991,14 @@ 179 | if (.not.rtdb_get(rtdb,'dft:lxfac',mt_log,numfunc,lxfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +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_init.F:201:53: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -63990,6 +64023,9 @@ 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_grad_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: @@ -64071,6 +64107,21 @@ Compiling calc_zora_facs.F... Compiling get_ints_zora.F... Compiling zora_recalc.F... +dft_zora_utils_so.F:284:29: + + 283 | call ga_dgop(20166102, evals, noc, '+') + | 2 + 284 | call ga_dgop(20166103, ener_scal, 1, '+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_zora_utils.F:281:32: + + 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis + | 2 +...... + 281 | & mt_log,1,skip_csAOev)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -64087,34 +64138,6 @@ 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_zora_utils.F:281:32: - - 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis - | 2 -...... - 281 | & mt_log,1,skip_csAOev)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -zora_getv_so.F:282:72: - - 282 | g_dens(1)=g_dens0(1) - | ^ -Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^ -note: 'g_dens0[0]' was declared here -zora_getv_so.F:283:72: - - 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) - | ^ -Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^ -note: 'g_dens0[1]' was declared here dft_zora_EPR.F:47:32: 47 | & mt_log,1,do_prntNMRCS)) ! FA @@ -64133,13 +64156,6 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^ note: 'scf_dbl' was declared here -dft_zora_utils_so.F:284:29: - - 283 | call ga_dgop(20166102, evals, noc, '+') - | 2 - 284 | call ga_dgop(20166103, ener_scal, 1, '+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) zora_getv_sf.F:293:72: 293 | g_dens(1)=g_dens0(1) @@ -64160,6 +64176,52 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here +zora_getv_so.F:282:72: + + 282 | g_dens(1)=g_dens0(1) + | ^ +Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_so.F:62:37: + + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^ +note: 'g_dens0[0]' was declared here +zora_getv_so.F:283:72: + + 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + | ^ +Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_so.F:62:37: + + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^ +note: 'g_dens0[1]' was declared here +dft_zora_NMR.F:1086:37: + + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +...... + 1086 | $ giaoatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_NMR.F:66:32: + + 66 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dft_zora_EPR.F:376:72: + + 376 | factor=(-0.25d0)*coeffpol*ppt + | ^ +Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_EPR.F:339:39: + + 339 | double precision toac(2),coeffpol,toscale + | ^ +note: 'coeffpol' was declared here dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -64216,32 +64278,6 @@ 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_NMR.F:1086:37: - - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -...... - 1086 | $ giaoatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_NMR.F:66:32: - - 66 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_zora_EPR.F:376:72: - - 376 | factor=(-0.25d0)*coeffpol*ppt - | ^ -Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_EPR.F:339:39: - - 339 | double precision toac(2),coeffpol,toscale - | ^ -note: 'coeffpol' was declared here dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -64258,6 +64294,22 @@ 1504 | $ 1,hfineatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dft_zora_EPR-NMR_tools.F:1572:37: + + 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) + | 2 +...... + 1572 | call ga_get(g_z1,1,n1,m1,m1,dcpl_mb(k_z),n1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +dft_zora_EPR-NMR_tools.F:1777:48: + + 530 | call ga_put(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) + | 2 +...... + 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). dft_zora_Hyperfine.F:814:72: 814 | & nexc) @@ -64288,22 +64340,6 @@ 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 @@ -64587,14 +64623,6 @@ 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_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -64653,34 +64681,6 @@ 412 | call rt_tddft_vec_zero (fvec) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). -rt_tddft_calc.F:363:31: - - 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) - | 2 -...... - 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). -rt_tddft_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) @@ -64711,6 +64711,66 @@ 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) + | 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_calc.F:363:31: + + 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) + | 2 +...... + 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +rt_tddft_spatial_potential.F:111:22: + + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 111 | $ mt_int, 3, nq)) call errquit (pname// + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +rt_tddft_spatial_potential.F:115:22: + + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 115 | $ mt_dbl, 3, qmin_au)) call errquit (pname// + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rt_tddft_spatial_potential.F:119:22: + + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -64776,30 +64836,6 @@ 650 | $ charge_tot, trim(outstr)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_spatial_potential.F:111:22: - - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 111 | $ mt_int, 3, nq)) call errquit (pname// - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -rt_tddft_spatial_potential.F:115:22: - - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 115 | $ mt_dbl, 3, qmin_au)) call errquit (pname// - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_spatial_potential.F:119:22: - - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/rt_tddft/rtutils' 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_debug.o rt_tddft_header.o rt_tddft_output.o rt_tddft_calc.o rt_tddft_movecs_gs.o rt_tddft_movecs_import.o rt_tddft_moocc.o rt_tddft_atpoint.o rt_tddft_snapshot.o rt_tddft_geom_mask.o rt_tddft_estimate_rem.o rt_tddft_vec_quad.o rt_tddft_excite.o rt_tddft_checkpoint.o rt_tddft_zora_scale.o rt_tddft_project.o rt_tddft_zdens_tot_movecs.o rt_tddft_restart.o rt_tddft_mocap.o rt_tddft_calc_dip_contribs.o rt_tddft_spatialcap.o rt_tddft_spatial_potential.o rt_tddft_complex_evals.o @@ -65349,10 +65385,10 @@ Compiling stpr_walk.F... Compiling stpr_datestp.f... Compiling distang.F... +Compiling stpr_gh_at.F... Compiling stpr_gen_aux.F... Compiling stpr_filenames.F... Compiling stepper_inp.F... -Compiling stpr_gh_at.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/stepper' stpr_face.F:13:61: @@ -65542,7 +65578,6 @@ 598 | if (.not. rtdb_put(rtdb,'oniom:energy',mt_dbl,1,energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling driver_input.F... opt_drv.F:3480:23: 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) @@ -65582,6 +65617,7 @@ 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling driver_input.F... driver_input.F:60:60: 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) @@ -65956,9 +65992,9 @@ Compiling ccsd_pampt3.F... Compiling ccsd_idx1.F... Compiling ccsd_idx2.F... +Compiling ccsd_tengy.F... Compiling ccsd_idx34.F... Compiling ccsd_trpdrv.F... -Compiling ccsd_tengy.F... Compiling ccsd_trpdrv_nb.F... Compiling ccsd_trpdrv_omp.F... Compiling ccsd_trpdrv_omp_mixprec.F... @@ -65978,8 +66014,14 @@ 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. + | 2 + 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', + 21 | $ MT_INT, 1, maxit)) maxit = 20 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -66044,27 +66086,7 @@ 154 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ccsd_get_param.F:21:22: - - 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. - | 2 - 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', - 21 | $ MT_INT, 1, maxit)) maxit = 20 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ccsd_zsig2.F... -Compiling ccsd_z2pm.F... -Compiling ccsd_tzinta.F... -Compiling ccsd_tzintb.F... -qstat.F:182:34: - - 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') - | 2 -...... - 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_mem.F... +Compiling ccsd_pzamp.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -66081,33 +66103,6 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_pstat.F... -Compiling convert_single_double.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)). -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) @@ -66132,6 +66127,47 @@ 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)). +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)). +qstat.F:182:34: + + 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') + | 2 +...... + 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_zsig1.F... +Compiling ccsd_zsig2.F... +Compiling ccsd_z2pm.F... +Compiling ccsd_tzinta.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)). +Compiling ccsd_tzintb.F... +Compiling ccsd_mem.F... +Compiling ccsd_pstat.F... +Compiling convert_single_double.F... +Compiling ccsd_aosig.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -66337,6 +66373,14 @@ 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +vib_wrtfreq.F:199:50: + + 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) + | 2 +...... + 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). vib_zone_input.F:138:26: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -66361,14 +66405,6 @@ 252 | & mt_log,1,overwrite_files)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -vib_wrtfreq.F:199:50: - - 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) - | 2 -...... - 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -66469,14 +66505,6 @@ 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_orb.F:112:60: - - 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then - | 2 -...... - 112 | if (.not. rtdb_get(rtdb,'mcscf:hessiantype',MT_INT,1,pflg)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mcscf_fock.F:576:40: 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) @@ -66485,6 +66513,14 @@ 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +mcscf_orb.F:112:60: + + 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then + | 2 +...... + 112 | if (.not. rtdb_get(rtdb,'mcscf:hessiantype',MT_INT,1,pflg)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) @@ -66631,19 +66667,20 @@ Compiling pre_links.F... Compiling pre_master.F... Compiling pre_merge.F... -Compiling pre_misfit.F... -Compiling pre_mkfrg.F... -Compiling pre_mklist.F... -Compiling pre_mknoe.F... -Compiling pre_mkrst.F... 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_mkseq.F... -Compiling pre_mksgm.F... -Compiling pre_mktop.F... +pre_charge.F:190:51: + + 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) + | 2 +...... + 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling pre_misfit.F... pre_admin.F:178:72: 178 | return @@ -66654,20 +66691,6 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here -pre_charge.F:190:51: - - 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) - | 2 -...... - 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling pre_modify.F... -Compiling pre_multip.F... -Compiling pre_namiup.F... -Compiling pre_natyps.F... -Compiling pre_nonbon.F... -Compiling pre_nucleic.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -66688,17 +66711,6 @@ 14 | character*1 altloc,chain | ^ note: 'chain[1]{lb: 1 sz: 1}' was declared here -Compiling pre_orient.F... -Compiling pre_params.F... -Compiling pre_parcnv.F... -Compiling pre_paths.F... -Compiling pre_paths2.F... -Compiling pre_pdbseq.F... -Compiling pre_pdbsiz.F... -Compiling pre_protein.F... -Compiling pre_rdgeom.F... -Compiling pre_rstmod.F... -Compiling pre_rdpdb.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -66749,6 +66761,46 @@ 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_mkfrg.F... +Compiling pre_mklist.F... +Compiling pre_mkrst.F... +Compiling pre_mknoe.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... +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_nonbon.F... +Compiling pre_nucleic.F... +Compiling pre_orient.F... +Compiling pre_params.F... +Compiling pre_parcnv.F... +Compiling pre_paths.F... +Compiling pre_paths2.F... +Compiling pre_pdbseq.F... +Compiling pre_pdbsiz.F... +Compiling pre_protein.F... +Compiling pre_rdgeom.F... +Compiling pre_rdpdb.F... +Compiling pre_rstmod.F... Compiling pre_rdrst.F... Compiling pre_rdseq.F... Compiling pre_rdsgm.F... @@ -66756,6 +66808,16 @@ Compiling pre_rename.F... Compiling pre_repeat.F... Compiling pre_rot.F... +pre_ffield.F:264:9: + + 264 | if(icomb.ne.jcomb) then + | ^ +Warning: 'jcomb' may be used uninitialized [-Wmaybe-uninitialized] +pre_ffield.F:39:56: + + 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb + | ^ +note: 'jcomb' was declared here Compiling pre_rotate.F... Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... @@ -66763,6 +66825,15 @@ Compiling pre_select.F... Compiling pre_seqsiz.F... Compiling pre_sgmfil.F... +Compiling pre_sgmndx.F... +Compiling pre_sgmnum.F... +Compiling pre_sgmsiz.F... +Compiling pre_short.F... +Compiling pre_slvnum.F... +Compiling pre_slvrd.F... +Compiling pre_slvsiz.F... +Compiling pre_solvat.F... +Compiling pre_task.F... pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -66779,6 +66850,7 @@ 96 | if(.not.rtdb_get(irtdb,'prep:icount',mt_int,ncount,icount)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling pre_term.F... pre_rtdbin.F:101:52: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -66803,37 +66875,6 @@ 108 | if(.not.rtdb_get(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling pre_sgmndx.F... -Compiling pre_sgmnum.F... -pre_select.F:45:40: - - 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) - | 1 -Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) -Compiling pre_sgmsiz.F... -Compiling pre_short.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_slvnum.F... -Compiling pre_slvrd.F... -Compiling pre_slvsiz.F... -Compiling pre_solvat.F... -Compiling pre_task.F... -Compiling pre_term.F... Compiling pre_third.F... Compiling pre_toprd.F... Compiling pre_topsiz.F... @@ -66842,6 +66883,11 @@ Compiling pre_wrtnam.F... Compiling pre_wrtnoe.F... Compiling pre_wrtpdb.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_wrtpmf.F... Compiling pre_wrtpov.F... Compiling pre_wrtrst.F... @@ -66850,16 +66896,6 @@ Compiling pre_wrttop.F... Compiling pre_wrtxyz.F... Compiling pre_impctr.F... -pre_ffield.F:264:9: - - 264 | if(icomb.ne.jcomb) then - | ^ -Warning: 'jcomb' may be used uninitialized [-Wmaybe-uninitialized] -pre_ffield.F:39:56: - - 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb - | ^ -note: 'jcomb' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/prepar' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/prepar' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libprepar.lock @@ -66988,11 +67024,9 @@ 183 | $ g_dens, 1, nbf, 1, nocc, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Making all in dft make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic' +Making all in dft make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' -Compiling xc_d2expl.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' Compiling hess_anal.F... Compiling hess_init.F... Compiling hess_energyinit.F... @@ -67046,6 +67080,16 @@ 118 | & itol2e))call errquit('hessint:rtdbput failed',1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling xc_d2expl.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' +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_check.F:53:57: 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) @@ -67054,6 +67098,14 @@ 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)) @@ -67070,14 +67122,6 @@ 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) shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -67094,14 +67138,6 @@ 1329 | call ycopy(nfock*idim, 0d0, 0,f_ij(1,1,j), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hess_tidy.F:77:59: - - 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) - | 2 -...... - 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -67125,8 +67161,8 @@ 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic' 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 @@ -67156,8 +67192,8 @@ Compiling prtri.F... Compiling selci_icopy.f... Compiling selci_yacobi.f... -Compiling tred1.f... Compiling tqlrat.f... +Compiling tred1.f... Compiling loadw.F... Compiling rdhint.F... Compiling rdhcon.f... @@ -67175,8 +67211,8 @@ Compiling pkcon.F... Compiling wthcon.f... Compiling wtconf.f... -Compiling idmin.f... Compiling vadd.f... +Compiling idmin.f... Compiling isum.f... Compiling rd1.F... Compiling fcidim.F... @@ -67192,13 +67228,6 @@ Compiling conf.F... Compiling ci.F... Compiling initci.F... -Compiling rdhead.F... -Compiling load.F... -Compiling loada.F... -Compiling mkinta.F... -Compiling pconls.F... -Compiling makeh.F... -Compiling mkindb.f... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -67257,10 +67286,17 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) +Compiling rdhead.F... +Compiling load.F... +Compiling loada.F... +Compiling mkinta.F... +Compiling pconls.F... +Compiling makeh.F... +Compiling mkindb.f... Compiling eij.F... Compiling eijeji.F... -Compiling makehd.F... Compiling makef.F... +Compiling makehd.F... Compiling loadg.F... Compiling getij.F... Compiling makehs.F... @@ -67272,12 +67308,24 @@ Compiling makhdb.F... Compiling eijil.F... Compiling mknsneed.F... -Compiling eijkl.F... -Compiling putinb.F... -Compiling inicij.F... -Compiling ointer.F... -Compiling oeq.f... -Compiling selci_select.F... +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) tqlrat.f:145:72: 145 | h = g * p / r @@ -67288,7 +67336,7 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'b' was declared here -Compiling selci.F... +Compiling eijkl.F... tqlrat.f:108:16: 108 | if (e2(m) .le. c) go to 120 @@ -67299,27 +67347,10 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'c' was declared here -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 putinb.F... +Compiling ointer.F... +Compiling inicij.F... +Compiling oeq.f... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -67363,10 +67394,29 @@ 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 selci_select.F... +Compiling selci.F... +Compiling ptidy.F... +Compiling anal.F... +Compiling mkindx.F... Compiling slect.F... +selci_select.F:45:24: + + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 + 44 | call ga_brdcst(9,iwpt,mitob(1),0) + 45 | call ga_brdcst(10,repnuc,lencib,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +selci_select.F:122:25: + + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 +...... + 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tester.F... -Compiling mkdele.F... -Compiling mkvc.F... ptidy.F:46:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) @@ -67399,28 +67449,16 @@ 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 mkdele.F... +Compiling mkvc.F... Compiling e0mp2.F... Compiling mpdele.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 stool.F... Compiling restk.F... Compiling restin.F... Compiling orbanal.F... +Compiling selci_hpp.F... +Compiling mxma.f... selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -67453,8 +67491,6 @@ 228 | $ mt_dbl, nroot, rootspt)) | 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... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -67869,8 +67905,6 @@ 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)) @@ -67903,14 +67937,6 @@ 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) prop_input.F:419:26: 419 | if (inp_f(iso)) then @@ -67919,6 +67945,14 @@ 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:255:49: + + 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) + | 2 + 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) + 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_elfmap.F:140:35: 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) @@ -67934,7 +67968,7 @@ 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... +Compiling aoresponse.F... hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -67951,8 +67985,8 @@ 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... -Compiling fiao_f1_movecs.F... +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)) @@ -67961,10 +67995,10 @@ 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 aor_r1_tensor_giao.F... +Compiling aoresponse_beta2.F... +Compiling fiao_f1_movecs.F... Compiling aor_r1_tensor.F... -Compiling aor_r1_beta.F... -Compiling aor_r1_beta_anl.F... +Compiling aor_r1_tensor_giao.F... hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) @@ -68005,14 +68039,14 @@ 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_beta.F:568:58: +aoresponse_driver_new.F:256:21: - 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 + 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 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)). + 256 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -68033,25 +68067,9 @@ 45 | integer nblocks | ^ note: 'nblocks' was declared here -aoresponse_driver_new.F:256:21: - - 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 256 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -aoresponse.F:636:58: - - 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 2 -...... - 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling aor_r1_beta.F... +Compiling aor_r1_beta_anl.F... Compiling giao_b1_movecs.F... -Compiling fiao_b1_movecs.F... -Compiling get_vecB1.F... hnd_mtpole.F:485:60: 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) @@ -68060,15 +68078,7 @@ 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... -aoresponse_beta2.F:452:58: - - 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling fiao_b1_movecs.F... hnd_mtpole.F:938:72: 938 | do i = 1, ndens @@ -68079,6 +68089,30 @@ 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here +aoresponse_beta.F:568:58: + + 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +aoresponse.F:636:58: + + 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 2 +...... + 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +aoresponse_beta2.F:452:58: + + 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -68087,37 +68121,47 @@ 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling get_vecB1.F... +Compiling get_vecF1.F... Compiling aor_get_fiaoints.F... +wshldfile.F:296:72: + + 296 | open (lfn, file=fname_shield, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +wshldfile.F:73:17: + + 73 | integer lfn + | ^ +note: 'lfn' was declared here Compiling aor_get_giaoints.F... -fiao_b1_movecs.F:217:26: +giao_b1_movecs.F:355:26: - 159 | & mt_int, 1,ndata)) call + 217 | & mt_int, 1,ndata)) call | 2 ...... - 217 | & mt_log, 1,.true.)) call + 355 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -giao_b1_movecs.F:355:26: +Compiling aoresponse_giao_rhs.F... +fiao_b1_movecs.F:217:26: - 217 | & mt_int, 1,ndata)) call + 159 | & mt_int, 1,ndata)) call | 2 ...... - 355 | & mt_log, 1,.true.)) call + 217 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wshldfile.F:296:72: +whypfile.F:302:72: - 296 | open (lfn, file=fname_shield, status='unknown') + 302 | open (lfn, file=fname_hyp, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wshldfile.F:73:17: +whypfile.F:82:17: - 73 | integer lfn + 82 | integer lfn | ^ note: 'lfn' was declared here -Compiling aoresponse_giao_rhs.F... -Compiling get_alfaorbeta_reim.F... -Compiling CalcPerturbedTDPmat1.F... wgshiftfile.F:316:72: 316 | open (lfn, file=fname_gshift, status='unknown') @@ -68128,17 +68172,10 @@ 85 | integer lfn | ^ note: 'lfn' was declared here -whypfile.F:302:72: - - 302 | open (lfn, file=fname_hyp, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -whypfile.F:82:17: - - 82 | integer lfn - | ^ -note: 'lfn' was declared here +Compiling get_alfaorbeta_reim.F... +Compiling CalcPerturbedTDPmat1.F... Compiling CalcPerturbedTDPmat1_opt.F... +Compiling localization_driver.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -68179,6 +68216,7 @@ 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 ibo_localization.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -68187,8 +68225,6 @@ 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling localization_driver.F... -Compiling ibo_localization.F... aor_get_giaoints.F:269:61: 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -68200,7 +68236,6 @@ Compiling pm_localization.F... Compiling hnd_vec_write.F... Compiling giao_b1_movecs_tools.F... -Compiling aor_r1_beta_anl_tools.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -68211,12 +68246,6 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here -Compiling task_raman.F... -Compiling raman_input.F... -Compiling raman.F... -Compiling waimfile.F... -Compiling hnd_eldmap_grid.F... -Compiling prop_moldenfile.F... aor_r1_tensor.F:391:72: 391 | & g_temp) ! in : scratch GA array @@ -68227,16 +68256,8 @@ 128 | double precision ga_trace_diag,coeffre,coeffim | ^ note: 'coeffim' was declared here -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_grid.F... -Compiling prop_polfromsos.F... +Compiling aor_r1_beta_anl_tools.F... +Compiling task_raman.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -68277,6 +68298,21 @@ 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_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... +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)). hnd_eldmap_grid.F:111:35: 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -68285,6 +68321,14 @@ 111 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +waimfile.F:618:61: + + 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) + | 2 +...... + 618 | $ , MT_DBL,1,etot)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 @@ -68305,14 +68349,24 @@ 367 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here -waimfile.F:618:61: +prop_grid.F:38:55: - 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) - | 2 + 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then + | 2 ...... - 618 | $ , MT_DBL,1,etot)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). + 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)). +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 get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -68333,24 +68387,6 @@ 206 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here -prop_grid.F:38:55: - - 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then - | 2 -...... - 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -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_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -68405,38 +68441,6 @@ 66 | integer n1, n2, nsing, noff | ^ note: 'n2' 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)) - | 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)). giao_b1_movecs_tools.F:78:60: 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) @@ -68465,6 +68469,38 @@ 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: + + 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)). giaofock.F:503:72: 503 | cam_beta1 =factor_cam*cam_beta @@ -68485,6 +68521,36 @@ 366 | integer npol,ntot | ^ note: 'ntot' was declared here +hnd_hyperfine_zora.F:213:10: + + 213 | if (ac_occ(1) .ne. ac_occ(2)) then + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:46: + + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:213:10: + + 213 | if (ac_occ(1) .ne. ac_occ(2)) then + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:46: + + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:569:43: + + 569 | & skew*conv2MHz, + | ^ +Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:37:52: + + 37 | double precision a(6),axs(3,3),eig(3),conv2MHz + | ^ +note: 'conv2mhz' was declared here hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -68533,36 +68599,6 @@ 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 - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:46: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:213:10: - - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:46: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:569:43: - - 569 | & skew*conv2MHz, - | ^ -Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:37:52: - - 37 | double precision a(6),axs(3,3),eig(3),conv2MHz - | ^ -note: 'conv2mhz' was declared here hnd_gshift_zora.F:5074:34: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -71355,9 +71391,9 @@ Making all in shake make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' Compiling center.f... Compiling ion_FixIon.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' Compiling incell1.f... Compiling incell2.f... Compiling incell3.f... @@ -71509,15 +71545,6 @@ 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)) @@ -71560,6 +71587,15 @@ 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 @@ -71617,20 +71653,7 @@ Compiling troullier.c... Compiling xpansion.c... Compiling gaussj.c... -grids.c: In function 'dealloc_Grid': -grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] - 142 | printf(" address: %lx\n", grid); - | ~~^ ~~~~ - | | | - | | double * - | long unsigned int Compiling vanderbilt.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 xpansion2.c... Compiling psp1d.c... Compiling generate_rho_semicore.c... @@ -71641,6 +71664,7 @@ hgh_parse.c:84:19: warning: unused variable 'value' [-Wunused-variable] 84 | int argc,value; | ^~~~~ +Compiling debug.c... hgh_parse.c:84:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 84 | int argc,value; | ^~~~ @@ -71659,47 +71683,52 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ -Compiling debug.c... Compiling rhamann.c... +grids.c: In function 'dealloc_Grid': +grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] + 142 | printf(" address: %lx\n", grid); + | ~~^ ~~~~ + | | | + | | double * + | long unsigned int +grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] + 147 | printf("%lx ", cur->grid); + | ~~^ ~~~~~~~~~ + | | | + | | double * + | long unsigned int Compiling rtroullier.c... -Compiling rpsp.c... -Making all in paw_atom -zora.c: In function 'R_ZORA': -zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] - 45 | L2, L0, +dirac.c: In function 'R_Dirac': +dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] + 43 | 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; - | ^~ pauli.c: In function 'R_Pauli_Fixed_E': +zora.c: In function 'R_ZORA': pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 365 | node, | ^~~~ -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' -dirac.c: In function 'R_Dirac': -dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] - 43 | L2, L0, +zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] + 45 | L2, L0, | ^~ -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_Fixed_E': -dft.c: In function 'R_Screening_Cut': dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; | ^~ +zora.c: In function 'R_ZORA_Fixed_E': +zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] + 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; + | ^~ +dirac.c: In function 'R_Dirac_FixedLogDeriv': +dft.c: In function 'R_Screening_Cut': dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] 140 | int k,NN,n0,n1=0; | ^~ -cpi_parse.c: In function 'cpi_parse_': -cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 99 | int argc,value; - | ^~~~ +dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] + 459 | sum, a, scale, m1scale, + | ^~~~~ +dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] + 459 | sum, a, scale, m1scale, + | ^ carter_parse.c: In function 'carter_parse_': carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; @@ -71707,6 +71736,9 @@ carter_parse.c:89:35: warning: unused variable 'e999' [-Wunused-variable] 89 | double r2well,rcore[10],e99,e999; | ^~~~ +dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] + 457 | L2, L0, + | ^~ carter_parse.c:89:31: warning: unused variable 'e99' [-Wunused-variable] 89 | double r2well,rcore[10],e99,e999; | ^~~ @@ -71737,6 +71769,9 @@ carter_parse.c:80:56: warning: unused variable 'sc_drho' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~ +dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] + 449 | int i, j, iteration, node, Ninf, Ngrid; + | ^~~~ carter_parse.c:80:46: warning: unused variable 'sc_rhol' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~ @@ -71762,25 +71797,16 @@ 74 | double over_fourpi; | ^~~~~~~~~~~ teter_parse.c: In function 'teter_parse_': +cpi_parse.c: In function 'cpi_parse_': +cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 99 | int argc,value; + | ^~~~ teter_parse.c: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; | ^~ -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; - | ^~~~ 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; @@ -71788,20 +71814,6 @@ perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 45 | double onesixth; | ^~~~~~~~ -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; - | ^ 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; @@ -71812,13 +71824,13 @@ 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; - | ^~~~~~~~ +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; + | ^~~~~~~ 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; @@ -71829,47 +71841,54 @@ vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ -atom.c: In function 'solve_Atom': -atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] - 314 | int it, converged, sz; - | ^~ -atom.c: In function 'solve_Scattering_State_Atom': -atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] - 546 | int st; - | ^~ -atom.c: In function 'print_Atom': -atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] - 640 | int i, st; - | ^~ +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; + | ^~~~~~~~ +atom.c: In function 'solve_Atom': +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: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; | ^~~~~~~~ -revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 51 | double onesixth; - | ^~~~~~~~ +atom.c: In function 'solve_Scattering_State_Atom': +atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] + 546 | int 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; | ^~~~~~~~ -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; - | ^ -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; - | ^~~~~~~~~~~ +atom.c: In function 'print_Atom': +atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] + 640 | int i, st; + | ^~ becke_exchange.c: In function 'R_Becke_Exchange': becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; @@ -71877,6 +71896,7 @@ becke_exchange.c:59:13: warning: variable 'G2' set but not used [-Wunused-but-set-variable] 59 | double *G2; | ^~ +lyp_correlation.c: In function 'R_LYP_Correlation': becke_exchange.c:39:41: warning: unused variable 'two_onethird' [-Wunused-variable] 39 | double rho_fourthirds,rho_onethird, two_onethird; | ^~~~~~~~~~~~ @@ -71901,9 +71921,22 @@ becke_exchange.c:36:16: warning: unused variable 'damp' [-Wunused-variable] 36 | double lap,damp,ddamp; | ^~~~ +lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] + 37 | double norm; + | ^~~~ +lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] + 27 | double smallnumber; + | ^~~~~~~~~~~ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ +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; + | ^ 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; @@ -71913,13 +71946,9 @@ 61 | double r1,r2,r3,r5,r7,r9,r11; | ^~~ xpansion2.c: In function 'ddp_xpansion2': -vanderbilt.c: In function 'solve_Vanderbilt': xpansion2.c:89:27: warning: variable 'r10' set but not used [-Wunused-but-set-variable] 89 | double r1,r2,r4,r6,r8,r10; | ^~~ -vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 209 | double al,amesh,Zion; - | ^~~~~ 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; @@ -71928,14 +71957,21 @@ 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; | ^~~~ +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; @@ -71978,13 +72014,6 @@ gaussj.c:27:14: note: 'irow' was declared here 27 | int icol,irow; | ^~~~ -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; - | ^~~~~~~~~ hamann.c: In function 'solve_Hamann': hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 455 | R_Screening_Cut(Vc); @@ -71992,6 +72021,20 @@ 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); @@ -72006,13 +72049,6 @@ xpansion.c:376:12: note: 'ddelta' was declared here 376 | double ddelta; | ^~~~~~ -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, - | ^~ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' pspsolve.c: In function 'pspsolve_': pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] @@ -72045,17 +72081,36 @@ Compiling paw_sdir.c... Compiling paw_my_memory.c... paw_atom.c: In function 'paw_init_paw_atom': -paw_scattering.c: In function 'paw_solve_paw_scattering': paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 316 | double *rgrid; | ^~~~~ -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_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_basis.c: In function 'paw_generate_projectors_blochl': +paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] + 854 | double **test_matrix; + | ^~~~~~~~~~~ +paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] + 843 | double max_phi; + | ^~~~~~~ +paw_basis.c: In function 'paw_scattering_test': +paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 1453 | int Ngrid; + | ^~~~~ paw_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); @@ -72210,35 +72265,9 @@ 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_potential.c: In function 'paw_print_paw_potential_to_file': -paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] - 649 | fclose(fp); - | ^~~~~~~~~~ -paw_potential.c:647:9: note: call to 'fclose' here - 647 | fclose(fp); - | ^~~~~~~~~~ -paw_basis.c: In function 'paw_init_paw_basis': -paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 116 | double *rgrid; - | ^~~~~ -paw_basis.c: In function 'paw_generate_projectors_vanderbilt': -paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] - 645 | double max_phi; - | ^~~~~~~ -paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': -paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 356 | node, - | ^~~~ -paw_basis.c: In function 'paw_generate_projectors_blochl': -paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] - 854 | double **test_matrix; - | ^~~~~~~~~~~ -paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] - 843 | double max_phi; - | ^~~~~~~ -paw_basis.c: In function 'paw_scattering_test': -paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 1453 | int Ngrid; +paw_scattering.c: In function 'paw_solve_paw_scattering': +paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 110 | int Ngrid; | ^~~~~ paw_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] @@ -72247,6 +72276,13 @@ paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] 26 | double tmp; | ^~~ +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_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]); @@ -72325,8 +72361,8 @@ Compiling kerker_G.F... Compiling cpmd_properties.F... Compiling nwpw_rdf.F... -Compiling pair_dist.F... Compiling pair_dist2.F... +Compiling pair_dist.F... Compiling pair_distab.F... Compiling auto_corr.F... Compiling generate_unfolded_xyz.F... @@ -72354,9 +72390,6 @@ Compiling nwpw_kbpp_ray.F... Compiling nwpw_talker.c... Compiling nwpw_expression.F... -Compiling nwpw_emachine.c... -Compiling BA_memory.F... -Compiling btdb.F... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -72364,11 +72397,8 @@ 61 | call Parallel_Brdcst_values(MASTER,9,unita) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling beom.F... -Compiling task_paulsmatrix.F... -Compiling nwpw_cosmo.F... -Compiling nwpw_born.F... -Compiling nwpw_cdft.F... +Compiling nwpw_emachine.c... +Compiling BA_memory.F... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -72377,7 +72407,7 @@ 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 btdb.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -72386,6 +72416,51 @@ 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 beom.F... +Compiling task_paulsmatrix.F... +Compiling nwpw_cosmo.F... +Compiling nwpw_born.F... +Compiling nwpw_cdft.F... +Compiling nwpw_fftpack3d.F... +nwpw_expression.F:79:60: + + 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) + | 2 +...... + 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +nwpw_expression.F:82:58: + + 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) + | 2 +...... + 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +nwpw_expression.F:143:48: + + 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 + | 2 +...... + 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +nwpw_talker.c: In function 'nwpw_talker_': +nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] + 62 | int sock = 0, valread; + | ^~~~~~~ +nwpw_talker.c: In function 'nwpw_listener_': +nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] + 250 | int sock = 0, valread; + | ^~~~~~~ +nwpw_emachine.c: In function 'nwpw_gencode': +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_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) @@ -72442,49 +72517,10 @@ 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; - | ^~~~~~~ -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_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; @@ -72501,14 +72537,6 @@ 65 | > nion,dbl_mb(qcdft(1)))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -nwpw_born.F:156:60: - - 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) - | 2 -...... - 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) @@ -72517,6 +72545,14 @@ 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_born.F:156:60: + + 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) + | 2 +...... + 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -72587,8 +72623,8 @@ Compiling nwpw_xc.F... Compiling nwpw_vosko.F... Compiling nwpw_gga.F... -Compiling nwpw_GaussBessel.F... Compiling nwpw_SpecialKummer.F... +Compiling nwpw_GaussBessel.F... Compiling nwpw_WGaussian.F... Compiling nwpw_gauss_weights.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities' @@ -74102,9 +74138,9 @@ Making all in FEFF6L make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' -Compiling feff6Lib.F... Compiling md_xs_input.F... Compiling md_xs.F... +Compiling feff6Lib.F... md_xs_input.F:125:50: 113 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,icenter) @@ -74291,45 +74327,43 @@ 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... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) | ^ Warning: 'ccc' may be used uninitialized [-Wmaybe-uninitialized] +Compiling nwpwxcP_xc_b97.c... nwpwxc_c_tpss03.F:104:32: 104 | double precision zeta, ccc | ^ note: 'ccc' was declared here -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_x_ssbD_1.F... -Compiling nwpwxc_c_perdew81.F... -Compiling nwpwxc_c_perdew86.F... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': -Compiling nwpwxc_x_pw91.F... nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ +Compiling nwpwxc_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... Compiling nwpwxc_x_scan.F... ./build_dftd3a.sh Compiling nwpwxc_c_scan.F... using existing dftd3.tgz -patching file nwpwxc_vdw3a.F -Compiling nwpwxc_vdw3a.F... 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; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -74427,6 +74461,13 @@ 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) +patching file nwpwxc_vdw3a.F +Compiling nwpwxc_vdw3a.F... +nwpwxc_vdw3b.F:1337:6: + + 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] nwpwxc_vdw3a.F:1785:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -74515,11 +74556,6 @@ 2605 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpwxc_vdw3b.F: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 @@ -74664,6 +74700,29 @@ 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_read.F:89:22: + + 88 | call iread(5,version,1) + | 2 + 89 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:92:22: + + 88 | call iread(5,version,1) + | 2 +...... + 92 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:100:56: + + 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 99 | msglen = 3 + 100 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rho_read.F:104:56: 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) @@ -74672,6 +74731,14 @@ 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:107:56: + + 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Grassman.F:805:21: 142 | call ycopy(2*n*nfft3d,A,1,C,1) @@ -74719,37 +74786,6 @@ 246 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:89:22: - - 88 | call iread(5,version,1) - | 2 - 89 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:92:22: - - 88 | call iread(5,version,1) - | 2 -...... - 92 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:100:56: - - 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 99 | msglen = 3 - 100 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:107:56: - - 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:76:22: 75 | call iread(5,version,1) @@ -74837,69 +74873,6 @@ 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_write.F:105:26: - - 104 | call iwrite(6,version,1) - | 2 - 105 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:108:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 108 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:264:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 264 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:267:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 267 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:425:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 425 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:428:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 428 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:583:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 583 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:586:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 586 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:93:25: 92 | call iread(5,version,1) @@ -75027,6 +75000,69 @@ 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:105:26: + + 104 | call iwrite(6,version,1) + | 2 + 105 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:108:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 108 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:264:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 264 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:267:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 267 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:425:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 425 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:428:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 428 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:583:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 583 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:586:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 586 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -75566,10 +75602,10 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_all.F... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_exc.F... Compiling v_dirac.F... Compiling v_mexc.F... +make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc.F... Compiling v_bwexc_euv.F... Compiling nwpw_meta_gga.F... @@ -75589,8 +75625,8 @@ Compiling pw91c.f... Compiling pbe96x.f... Compiling pbe96c.f... -Compiling m06-l.f... Compiling m06.f... +Compiling m06-l.f... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -75607,6 +75643,66 @@ 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 v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -75707,66 +75803,6 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -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[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' Compiling vdw-DF.F... Compiling vdw_DF_kernel.F... @@ -76868,14 +76904,6 @@ 79 | call ycopy(max_list*max_list,B,1,A,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -pspw_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:83:32: 59 | call yscal(ngras,(-1.0d0),g,1) @@ -76884,6 +76912,14 @@ 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_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:85:40: 26 | call pspw_Grsm_list_store(2*m-1,g) @@ -76924,6 +76960,30 @@ 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_rmmdiis.F:144:41: + + 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) + | 2 +...... + 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_rmmdiis.F:149:25: + + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 +...... + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_rmmdiis.F:149:33: + + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 +...... + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) @@ -76964,30 +77024,6 @@ 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_rmmdiis.F:144:41: - - 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) - | 2 -...... - 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_rmmdiis.F:149:25: - - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 -...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_rmmdiis.F:149:33: - - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 -...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/Grsm_list' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -77116,6 +77152,13 @@ Compiling integrate_kbppv3d_new.f... Compiling integrate_d_stress_new.F... Compiling kbppv3e.F... +Compiling kbppv3e_stress.F... +Compiling integrate_kbppv3e.f... +Compiling integrate_kbppv3e_new.f... +Compiling integrate_kbppv3e_ray.f... +Compiling integrate_e_stress.F... +Compiling integrate_e_stress_new.F... +Compiling integrate_e_stress_ray.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -77124,13 +77167,6 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling kbppv3e_stress.F... -Compiling integrate_kbppv3e.f... -Compiling integrate_kbppv3e_new.f... -Compiling integrate_kbppv3e_ray.f... -Compiling integrate_e_stress.F... -Compiling integrate_e_stress_new.F... -Compiling integrate_e_stress_ray.F... hghppv1.F:121:27: 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -77139,6 +77175,22 @@ 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)). +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) hghppv1.F:359:23: 357 | call iwrite(2,psp_type,1) @@ -77171,30 +77223,6 @@ 380 | if (version.eq.4) call dwrite(2,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:382:23: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 382 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3-stress.F:100:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 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) @@ -77202,35 +77230,12 @@ 322 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_orb.F:103:48: - - 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 103 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_orb.F:275:23: - - 274 | call iwrite(2,version,1) - | 2 - 275 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_orb.F:280:23: - - 276 | call dwrite(2,unita,9) - | 2 -...... - 280 | call dwrite(2,rcut,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_orb.F:281:23: +hghppv1.F:382:23: - 276 | call dwrite(2,unita,9) + 360 | call dwrite(2,unita,9) | 2 ...... - 281 | call dwrite(2,lmbda,1) + 382 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp_formatter.F:78:33: @@ -77265,6 +77270,54 @@ 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3.F:110:48: + + 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3.F:371:23: + + 369 | call iwrite(2,psp_type,1) + | 2 + 370 | call iwrite(2,version,1) + 371 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3.F:374:23: + + 372 | call dwrite(2,unita,9) + | 2 + 373 | call cwrite(2,atom,2) + 374 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:375:23: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 375 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:392:41: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 392 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:393:23: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 393 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -77353,6 +77406,14 @@ 469 | call dwrite(2,rmax,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_orb.F:103:48: + + 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 103 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:470:23: 427 | call dwrite(2,unita,9) @@ -77369,52 +77430,27 @@ 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:110:48: - - 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3.F:371:23: +kbpp_orb.F:275:23: - 369 | call iwrite(2,psp_type,1) + 274 | call iwrite(2,version,1) | 2 - 370 | call iwrite(2,version,1) - 371 | call iwrite(2,ngrid,3) + 275 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3.F:374:23: - - 372 | call dwrite(2,unita,9) - | 2 - 373 | call cwrite(2,atom,2) - 374 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:375:23: +kbpp_orb.F:280:23: - 372 | call dwrite(2,unita,9) + 276 | call dwrite(2,unita,9) | 2 ...... - 375 | call dwrite(2,zv,1) + 280 | call dwrite(2,rcut,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:392:41: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 392 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:393:23: +kbpp_orb.F:281:23: - 372 | call dwrite(2,unita,9) + 276 | call dwrite(2,unita,9) | 2 ...... - 393 | call dwrite(2,rcore,1) + 281 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3d_stress.F:102:27: @@ -77463,46 +77499,6 @@ 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.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) kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -77559,6 +77555,46 @@ 426 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +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) @@ -77655,30 +77691,6 @@ 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) @@ -77686,14 +77698,6 @@ 67 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init_input.F:154:35: - - 144 | > mt_int,1,nup)) - | 2 -...... - 154 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). wvfnc_reformat.F:70:19: 66 | call iread(5,version,1) @@ -77733,6 +77737,14 @@ 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)). +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) @@ -77740,22 +77752,6 @@ 60 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:63:20: - - 59 | call iwrite(6,version,1) - | 2 -...... - 63 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:73:22: - - 61 | call dwrite(6,unita,9) - | 2 -...... - 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_init.F:56:57: 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) @@ -77771,6 +77767,14 @@ 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: + + 59 | call iwrite(6,version,1) + | 2 +...... + 63 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_init.F:118:20: 114 | call iwrite(6,version,1) @@ -77779,6 +77783,14 @@ 118 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_new.F:73:22: + + 61 | call dwrite(6,unita,9) + | 2 +...... + 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_init.F:141:22: 116 | call dwrite(6,unita,9) @@ -77787,14 +77799,52 @@ 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)). -pspw_wannier_input.F:104:60: +wvfnc_expander.F:63:19: - 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) - | 2 + 62 | call iread(5,version,1) + | 2 + 63 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:66:19: + + 62 | call iread(5,version,1) + | 2 ...... - 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)). + 66 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:76:20: + + 75 | call iwrite(6,version,1) + | 2 + 76 | call iwrite(6,dngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:79:20: + + 75 | call iwrite(6,version,1) + | 2 +...... + 79 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:109:23: + + 64 | call dread(5,unita,9) + | 2 +...... + 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_expander.F:116:24: + + 77 | call dwrite(6,unita,9) + | 2 +...... + 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). v_wvfnc_init.F:46:59: 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) @@ -77826,6 +77876,38 @@ 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +v_wvfnc_init_input.F:154:35: + + 144 | > mt_int,1,nup)) + | 2 +...... + 154 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_init_input.F:244:43: + + 234 | > mt_int,1,nup)) + | 2 +...... + 244 | > mt_int,(4*nup+1),up_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:249:45: + + 234 | > mt_int,1,nup)) + | 2 +...... + 249 | > mt_int,(4*ndown+1),down_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:254:35: + + 234 | > mt_int,1,nup)) + | 2 +...... + 254 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). wvfnc_new.F:169:20: 168 | call iwrite(6,version,1) @@ -77873,80 +77955,74 @@ 301 | call dwrite(6,fx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_expander.F:63:19: +wvfnc_convert_restricted.F:60:19: - 62 | call iread(5,version,1) + 59 | call iread(5,version,1) | 2 - 63 | call iread(5,ngrid,3) + 60 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:66:19: +wvfnc_convert_restricted.F:63:19: - 62 | call iread(5,version,1) + 59 | call iread(5,version,1) | 2 ...... - 66 | call iread(5,ne,2) + 63 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:76:20: +wvfnc_convert_restricted.F:78:20: - 75 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 - 76 | call iwrite(6,dngrid,3) + 78 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:79:20: +wvfnc_convert_restricted.F:81:20: - 75 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 ...... - 79 | call iwrite(6,ne,2) + 81 | call iwrite(6,nne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:109:23: +wvfnc_convert_restricted.F:102:23: - 64 | call dread(5,unita,9) + 61 | call dread(5,unita,9) | 2 ...... - 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:116:24: +wvfnc_convert_restricted.F:105:24: - 77 | call dwrite(6,unita,9) + 79 | call dwrite(6,unita,9) | 2 ...... - 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:60:19: +wvfnc_convert_restricted.F:115:19: 59 | call iread(5,version,1) | 2 - 60 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:84:19: - - 83 | call iread(5,version,1) - | 2 - 84 | call iread(5,ngrid,3) +...... + 115 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:63:19: +wvfnc_convert_restricted.F:118:19: 59 | call iread(5,version,1) | 2 ...... - 63 | call iread(5,ne,2) + 118 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:78:20: +wvfnc_ionize.F:84:19: - 77 | call iwrite(6,version,1) - | 2 - 78 | call iwrite(6,ngrid,3) - | 1 + 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: @@ -77963,22 +78039,6 @@ 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_convert_restricted.F:81:20: - - 77 | call iwrite(6,version,1) - | 2 -...... - 81 | call iwrite(6,nne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:102:23: - - 61 | call dread(5,unita,9) - | 2 -...... - 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_ionize.F:105:20: 101 | call iwrite(6,version,1) @@ -77995,22 +78055,6 @@ 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_convert_restricted.F:105:24: - - 79 | call dwrite(6,unita,9) - | 2 -...... - 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:115:19: - - 59 | call iread(5,version,1) - | 2 -...... - 115 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_ionize.F:134:26: 103 | call dwrite(6,unita,9) @@ -78019,14 +78063,6 @@ 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:118:19: - - 59 | call iread(5,version,1) - | 2 -...... - 118 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -78137,21 +78173,26 @@ 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_wannier2.F:236:28: +makenodefunctions.F:113:72: - 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), - | 2 + 113 | call psi_derivative_f(itype,gx,gy,gz,psir) + | 1 +Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) +makenodefunctions.F:133:28: + + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 ...... - 236 | call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d), + 133 | call Pack_c_copy(1,psir,psiout(shift1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_wannier2.F:237:28: +makenodefunctions.F:133:33: - 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) - | 2 + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 ...... - 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) - | 1 + 133 | call Pack_c_copy(1,psir,psiout(shift1)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_expand_cell.F:61:19: @@ -78199,6 +78240,50 @@ 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)). +pspw_wannier2.F:236:28: + + 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), + | 2 +...... + 236 | call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_wannier2.F:237:28: + + 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) + | 2 +...... + 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +expand_cell.F:51:44: + + 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) + | 2 +...... + 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +silvestrelli_overlap_old.F:53:72: + + 53 | psic = rgrid(1) + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap_old.F:38:22: + + 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis + | ^ +note: 'rgrid' declared here +silvestrelli_overlap.F:60:72: + + 60 | psis = rgrid(1) + n2ft3d + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap.F:41:22: + + 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + | ^ +note: 'rgrid' declared here band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -78309,55 +78394,6 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -makenodefunctions.F:113:72: - - 113 | call psi_derivative_f(itype,gx,gy,gz,psir) - | 1 -Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) -makenodefunctions.F:133:28: - - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 -...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -makenodefunctions.F:133:33: - - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 -...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -silvestrelli_overlap_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) - | 2 -...... - 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -silvestrelli_overlap.F:60:72: - - 60 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:41:22: - - 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^ -note: 'rgrid' declared here silvestrelli_overlap.F:187:72: 187 | psis = rgrid(1) + n2ft3d @@ -78393,12 +78429,12 @@ Compiling psi_lmbda3.f... Compiling psi_lmbda_omp.F... Compiling fei_output.F... -Compiling dipole_motion.F... cpsdv5.F:790:2: 790 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] +Compiling dipole_motion.F... Compiling pspw_et.F... Compiling runsocket.F... Compiling inner_loop.F... @@ -78553,9 +78589,6 @@ Compiling cgminimizeABC.F... Compiling bfgsminimize.F... Compiling bfgsminimize2.F... -Compiling bfgsminimize3.F... -Compiling bfgsminimizeABC.F... -Compiling bybminimize0.F... pspw_energy.F:65:51: 49 | > runme)) @@ -78572,6 +78605,9 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling bfgsminimize3.F... +Compiling bfgsminimizeABC.F... +Compiling bybminimize0.F... Compiling bybminimize.F... Compiling bybminimize2.F... Compiling sdminimize.F... @@ -78587,36 +78623,28 @@ 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cgsdv5.F:709:25: - - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 709 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:712:25: +mmmdv1.F:719:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 712 | > 3,cdipole) + 719 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:724:25: +mmmdv1.F:729:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 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: +mmmdv1.F:732:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 727 | > 6,lstress) + 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: @@ -78663,65 +78691,65 @@ 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: +cgsdv5.F:709:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1056 | > 3,dipole) + 709 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1059:25: +cgsdv5.F:712:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1059 | > 3,cdipole) + 712 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1069:25: +cgsdv5.F:724:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1069 | > 9,stress) + 724 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1072:25: +cgsdv5.F:727:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1072 | > 6,lstress) + 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:719:25: +cgoptimize1.F:716:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,dipole) + 716 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:729:25: +cgoptimize1.F:719:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 719 | > 3,cdipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgoptimize1.F:729:25: + + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 729 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mmmdv1.F:732:25: +cgoptimize1.F:732:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 732 | > 6,lstress) @@ -78759,36 +78787,44 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:716:25: +cgmontecarlov1.F:769:27: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 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 ...... - 716 | > 3,dipole) + 1056 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:719:25: +cgmontecarlov1.F:1059:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,cdipole) + 1059 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:729:25: +cgmontecarlov1.F:1069:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 729 | > 9,stress) + 1069 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgoptimize1.F:732:25: +cgmontecarlov1.F:1072:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 732 | > 6,lstress) + 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kp_structure.F:28:33: @@ -78817,16 +78853,6 @@ 45 | real*8 Enew,Eold,alpha | ^ note: 'enew' was declared here -cgsdv5.F:648:13: - - 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ - | ^ -Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] -cgsdv5.F:61:20: - - 61 | real*8 EV,EVQ,pi,rs - | ^ -note: 'evq' was declared here cgoptimize1.F:429:13: 429 | if (opt_algorithm.eq.0) then @@ -78837,6 +78863,16 @@ 75 | integer opt_algorithm | ^ note: 'opt_algorithm' was declared here +cgsdv5.F:648:13: + + 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ + | ^ +Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] +cgsdv5.F:61:20: + + 61 | real*8 EV,EVQ,pi,rs + | ^ +note: 'evq' was declared here cgmontecarlov1.F:832:72: 832 | > dbl_mb(ion_rion_ptr())) @@ -78860,8 +78896,8 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' -Compiling analysis_input.F... make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' +Compiling analysis_input.F... Compiling analysis.F... Compiling orb_pop.F... Compiling orb_pop_kawai.F... @@ -79012,16 +79048,6 @@ 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)) @@ -79078,6 +79104,16 @@ 798 | call ycopy(6,all_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +update_unitcell.F:31:72: + + 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) + | ^ +Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] +update_unitcell.F:15:19: + + 15 | integer r1(2),nion,nionplus3 + | ^ +note: 'r1' declared here force_fd.F:47:72: 47 | > BA_alloc_get(mt_dbl,(3*nion),'r1',r1(2),r1(1)) @@ -79111,9 +79147,9 @@ Making all in pspw_LJ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_qmmm_input.F... Compiling pspw_qmmm.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_2qmmm.F... Compiling pspw_springs.F... pspw_qmmm_input.F:170:47: @@ -79215,9 +79251,9 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.a pspw_LJ.o +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' @@ -81359,6 +81395,8 @@ Compiling integrate_kbpp_e_band_stress_local.F... Compiling integrate_kbpp_e_band_stress_local_new.F... Compiling integrate_kbpp_e_band_stress_ray.F... +Compiling integrate_kbpp_e_band_stress_nonlocal.F... +Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... kbpp_band_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -81390,8 +81428,6 @@ 246 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_e_band_stress_nonlocal.F... -Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... kbpp_band_stress.F:106:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -81454,22 +81490,29 @@ 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.F:125:48: +kbpp_e_band_stress.F:117:48: - 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) + 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... - 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) + 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.F:126:49: +kbpp_e_band_stress.F:118:49: - 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) | 2 ...... - 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band_stress.F:336:23: + + 335 | call iwrite(2,version,1) + | 2 + 336 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -81478,38 +81521,6 @@ 123 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -kbpp_e_band.F:386:23: - - 384 | call iwrite(2,psp_type,1) - | 2 - 385 | call iwrite(2,version,1) - 386 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:389:23: - - 387 | call dwrite(2,unita,9) - | 2 - 388 | call cwrite(2,atom,2) - 389 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:390:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 390 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:405:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 405 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hghpp_band.F:374:23: 372 | call iwrite(2,psp_type,1) @@ -81518,22 +81529,6 @@ 374 | 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_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) hghpp_band.F:377:23: 375 | call dwrite(2,unita,9) @@ -81550,6 +81545,14 @@ 378 | 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: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) hghpp_band.F:395:23: 375 | call dwrite(2,unita,9) @@ -81558,6 +81561,14 @@ 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: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:472:25: 375 | call dwrite(2,unita,9) @@ -81566,13 +81577,38 @@ 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_stress.F:336:23: +kbpp_e_band.F:386:23: - 335 | call iwrite(2,version,1) + 384 | call iwrite(2,psp_type,1) | 2 - 336 | call iwrite(2,ngrid,3) + 385 | call iwrite(2,version,1) + 386 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:389:23: + + 387 | call dwrite(2,unita,9) + | 2 + 388 | call cwrite(2,atom,2) + 389 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:390:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 390 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:405:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 405 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -83448,8 +83484,8 @@ 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... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis/APC' Compiling orb_pop_borb.F... band_analysis.F:161:40: @@ -83524,8 +83560,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' Compiling ofpw_energy.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' Compiling task_ofpw.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw' Compiling ofpw_minimizer.F... Compiling ofpw_cgsd_energy.F... @@ -83661,37 +83697,6 @@ 89 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:73:22: - - 72 | call iread(5,version,1) - | 2 - 73 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:76:22: - - 72 | call iread(5,version,1) - | 2 -...... - 76 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:84:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 83 | msglen = 3 - 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:90:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:60:19: 59 | call iread(5,version,1) @@ -83738,6 +83743,37 @@ 106 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +chi_read.F:73:22: + + 72 | call iread(5,version,1) + | 2 + 73 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:76:22: + + 72 | call iread(5,version,1) + | 2 +...... + 76 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:84:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 83 | msglen = 3 + 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:90:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/lib/chi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/lib/chi' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libofpw.lock @@ -83884,71 +83920,72 @@ Compiling spssf2.F... Compiling dpssf3.F... Compiling spssf3.F... -Compiling dpssf4.F... Compiling spssf4.F... +Compiling dpssf4.F... Compiling dpssf5.F... Compiling spssf5.F... Compiling drfftb.F... Compiling srfftb.F... Compiling drfftf.F... Compiling srfftf.F... -dpssb3.F:46:41: +Compiling drffti.F... +Compiling srffti.F... +Compiling drftb1.F... +Compiling srftb1.F... +dpssb2.F:25:41: - 33 | do 103 i=2,ido,2 + 20 | do 103 i=2,ido,2 | 2 ...... - 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 + 25 | ch(i,k,2) = wa1(i-1)*ti2+wa1(i)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:47:43: +dpssb2.F:26:43: - 33 | do 103 i=2,ido,2 + 20 | do 103 i=2,ido,2 | 2 ...... - 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 + 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:48:41: +dpssb3.F:46:41: 33 | do 103 i=2,ido,2 | 2 ...... - 48 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 + 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb3.F:49:43: +dpssb3.F:47:43: 33 | do 103 i=2,ido,2 | 2 ...... - 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 + 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb2.F:25:41: +dpssb3.F:48:41: - 20 | do 103 i=2,ido,2 + 33 | do 103 i=2,ido,2 | 2 ...... - 25 | ch(i,k,2) = wa1(i-1)*ti2+wa1(i)*tr2 + 48 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb2.F:26:43: +dpssb4.F:51:43: - 20 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 + 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) -Compiling drffti.F... -Compiling srffti.F... -Compiling drftb1.F... -dpssb4.F:51:43: +dpssb3.F:49:43: - 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 + 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:52:41: @@ -83991,9 +84028,6 @@ 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 srftb1.F... -Compiling drftf1.F... -Compiling srftf1.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -84002,110 +84036,110 @@ 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:82:41: +dpssf2.F:25:41: - 54 | do 103 i=2,ido,2 + 20 | do 103 i=2,ido,2 | 2 ...... - 82 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 + 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:83:43: +dpssf2.F:26:43: - 54 | do 103 i=2,ido,2 + 20 | do 103 i=2,ido,2 | 2 ...... - 83 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 + 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:84:41: +dpssb5.F:82:41: 54 | do 103 i=2,ido,2 | 2 ...... - 84 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 + 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:85:43: +dpssf3.F:44:41: - 54 | do 103 i=2,ido,2 + 31 | do 103 i=2,ido,2 | 2 ...... - 85 | ch(i-1,k,4) = wa3(i-1)*dr4-wa3(i)*di4 + 44 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf3.F:45:43: + + 31 | do 103 i=2,ido,2 + | 2 +...... + 45 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:86:41: +dpssf3.F:46:41: - 54 | do 103 i=2,ido,2 + 31 | do 103 i=2,ido,2 | 2 ...... - 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 + 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) -dpssb5.F:87:43: +dpssf3.F:47:43: - 54 | do 103 i=2,ido,2 + 31 | do 103 i=2,ido,2 | 2 ...... - 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 + 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) -dpssb5.F:88:41: +dpssb5.F:83:43: 54 | do 103 i=2,ido,2 | 2 ...... - 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 - | 1 + 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) -dpssf2.F:25:41: +dpssb5.F:84:41: - 20 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 + 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) -dpssf2.F:26:43: +dpssb5.F:85:43: - 20 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 + 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) -dpssf3.F:44:41: +dpssb5.F:86:41: - 31 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 44 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 + 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) -dpssf3.F:45:43: +dpssb5.F:87:43: - 31 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 45 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 + 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) -dpssf3.F:46:41: +dpssb5.F:88:41: - 31 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 46 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 + 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) -dpssf3.F:47:43: - - 31 | do 103 i=2,ido,2 - | 2 -...... - 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf4.F:51:43: 34 | do 103 i=2,ido,2 @@ -84138,6 +84172,14 @@ 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf5.F:76:43: + + 49 | do 103 i=2,ido,2 + | 2 +...... + 76 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf4.F:55:43: 34 | do 103 i=2,ido,2 @@ -84154,14 +84196,6 @@ 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) -dpssf5.F:76:43: - - 49 | do 103 i=2,ido,2 - | 2 -...... - 76 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf5.F:77:41: 49 | do 103 i=2,ido,2 @@ -84218,12 +84252,12 @@ 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 srfti1.F... +Compiling drftf1.F... +Compiling srftf1.F... Compiling drfti1.F... +Compiling srfti1.F... Compiling dradb2.F... Compiling sradb2.F... -Compiling dradb3.F... -Compiling sradb3.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -84232,6 +84266,15 @@ 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 dradb3.F... dcfti1.F:19:72: 19 | if (j.gt.4) ntry = ntry + 2 @@ -84242,6 +84285,8 @@ 18 | if (j.le.4) ntry = ntryh(j) | ^ note: 'ntry' was declared here +Compiling sradb3.F... +Compiling dradb4.F... scfti1.F:14:72: 14 | 103 ntry = ntry+2 @@ -84252,14 +84297,8 @@ 12 | 102 ntry = ntryh(j) | ^ note: 'ntry' was declared here -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 sradb4.F... +Compiling dradb5.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -84292,27 +84331,7 @@ 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradb4.F... -Compiling sradb4.F... -Compiling dradb5.F... Compiling sradb5.F... -Compiling dradbg.F... -Compiling dradf2.F... -Compiling sradbg.F... -Compiling sradf2.F... -Compiling dradf3.F... -Compiling sradf3.F... -Compiling dradf4.F... -srfti1.F:16:72: - - 16 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -srfti1.F:14:10: - - 14 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -84361,6 +84380,9 @@ 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradbg.F... +Compiling sradbg.F... +Compiling dradf2.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -84425,6 +84447,22 @@ 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradf2.F... +srfti1.F:16:72: + + 16 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +srfti1.F:14:10: + + 14 | 102 ntry = ntryh(j) + | ^ +note: 'ntry' was declared here +Compiling dradf3.F... +Compiling sradf3.F... +Compiling dradf4.F... +Compiling sradf4.F... +Compiling dradf5.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -84440,9 +84478,40 @@ 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 sradf4.F... -Compiling dradf5.F... Compiling sradf5.F... +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) + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradf3.F:34:44: + + 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) +Compiling dradfg.F... +Compiling sradfg.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -84490,39 +84559,6 @@ 41 | ci4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradfg.F... -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) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf3.F:34:44: - - 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) -Compiling sradfg.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -84617,8 +84653,8 @@ Compiling prffti.F... Compiling chk3d.F... Compiling mfftc1.F... -Compiling mcfftr.F... Compiling mfftr1.F... +Compiling mcfftr.F... Compiling mrfftr.F... Compiling pfft1i.F... Compiling pfft1.F... @@ -84704,6 +84740,23 @@ Compiling ana_xaver.F... Compiling ana_covar.F... Compiling analyz.F... +ana_report.F:135:58: + + 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) + | ^ +Warning: 'timf' may be used uninitialized [-Wmaybe-uninitialized] +ana_report.F:71:40: + + 71 | real*8 ctime,ptime,dtime,timi,timf + | ^ +note: 'timf' was declared here +ana_tag.F:124:29: + + 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) + | 2 + 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -84719,13 +84772,14 @@ 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_tag.F:124:29: +ana_rdtop.F:165:29: - 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) + 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) | 2 - 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) + 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)/CHARACTER(*)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -84733,24 +84787,6 @@ 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -ana_report.F:135:58: - - 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) - | ^ -Warning: 'timf' may be used uninitialized [-Wmaybe-uninitialized] -ana_report.F:71:40: - - 71 | real*8 ctime,ptime,dtime,timi,timf - | ^ -note: 'timf' was declared here -ana_rdtop.F:165:29: - - 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) - | 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) @@ -85488,9 +85524,9 @@ Compiling potset_nwchem.F... Compiling trans.F... Compiling tranf.F... +Compiling rotx.F... Compiling drdy_center.F... Compiling moiten.F... -Compiling rotx.F... Compiling pot2.F... Compiling rotmat.F... Compiling rotg.F... @@ -85515,9 +85551,6 @@ Compiling fdiag.F... Compiling potsp.F... Compiling projct.F... -Compiling pythag.F... -Compiling getstr.F... -Compiling io.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -85526,17 +85559,12 @@ 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 pythag.F... +Compiling getstr.F... +Compiling io.F... Compiling sumout.F... Compiling wfiles.F... Compiling nwc_gen.F... -drdy_nwc_get.F:24:55: - - 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) - | 2 -...... - 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -85553,6 +85581,14 @@ 89 | call ycopy(3*n3,0.d0,0,velocities,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +drdy_nwc_get.F:24:55: + + 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) + | 2 +...... + 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/drdy' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libdrdy.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libdrdy.a atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o @@ -85650,8 +85686,8 @@ Compiling task_qmmm_dynamics.F... Compiling qmmm_output.F... Compiling mm_utils.F... -Compiling qmmm_pes.F... Compiling qmmm_input.F... +Compiling qmmm_pes.F... Compiling qmmm_property.F... Compiling task_qmmm_fep.F... Compiling task_qmmm_abc.F... @@ -85697,14 +85733,6 @@ 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_pes.F:112:28: - - 104 | + 1,ncycles)) - | 2 -...... - 112 | + 2,rb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -85758,13 +85786,13 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -qmmm_check_forces.F:100:56: +qmmm_pes.F:112:28: - 47 | > mt_int,1,nregion)) - | 2 + 104 | + 1,ncycles)) + | 2 ...... - 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) - | 1 + 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: @@ -85790,30 +85818,24 @@ 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_optimize.F:173:32: +qmmm_check_forces.F:100:56: - 166 | > mt_dbl,1,etol)) - | 2 + 47 | > mt_int,1,nregion)) + | 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: + 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_utils.F:105:72: - 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: + 105 | do i=1,im + | ^ +Warning: 'im' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_utils.F:101:16: - 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)). + 101 | integer im + | ^ +note: 'im' was declared here task_qmmm_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) @@ -85846,30 +85868,30 @@ 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -qmmm_esp.F:182:36: +task_qmmm_optimize.F:173:32: - 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) - | 2 + 166 | > mt_dbl,1,etol)) + | 2 ...... - 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_cons.F:230:28: + 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: - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 + 166 | > mt_dbl,1,etol)) + | 2 ...... - 230 | + mt_int,nr,int_mb(i_ires))) + 687 | + 2,rb)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmmm_esp.F:605:34: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_qmmm_optimize.F:608:58: - 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) - | 2 + 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) + | 1 ...... - 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)). + 767 | + 1,r)) + | 2 +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 @@ -85890,6 +85912,30 @@ 786 | integer in,nf,nf0 | ^ note: 'nf0' was declared here +qmmm_esp.F:182:36: + + 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) + | 2 +...... + 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +qmmm_esp.F:605:34: + + 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) + | 2 +...... + 605 | > mt_dbl,n,dbl_mb(i_epot))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +qmmm_cons.F:230:28: + + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 +...... + 230 | + mt_int,nr,int_mb(i_ires))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_qmmm_energy.F:1051:32: 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) @@ -86069,16 +86115,6 @@ 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_utils.F:105:72: - - 105 | do i=1,im - | ^ -Warning: 'im' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_utils.F:101:16: - - 101 | integer im - | ^ -note: 'im' was declared here task_qmmm_abc.F:355:34: 250 | > mt_dbl,1,eref)) then @@ -86236,22 +86272,6 @@ 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_input.F:67:55: - - 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) - | 2 -...... - 67 | if (.not.rtdb_put(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmd_input.F:406:52: - - 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then - | 2 -...... - 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmd_driver.F:135:55: 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) @@ -86260,14 +86280,6 @@ 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -qmd_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_namd_input.F:46:52: 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -86276,6 +86288,22 @@ 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmd_tdks_enmo.F:302:49: + + 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) + | 2 +...... + 302 | if(.not.rtdb_put(rtdb,'dft:noscf',mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +qmd_tdks_enmo.F:43:51: + + 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,en(1))) + | 1 +...... + 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_main.F:109:52: 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) @@ -86284,6 +86312,14 @@ 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +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_namd_init.F:72:49: 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -86300,21 +86336,21 @@ 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_tdks_enmo.F:302:49: +qmd_input.F:67:55: - 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) - | 2 + 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) + | 2 ...... - 302 | if(.not.rtdb_put(rtdb,'dft:noscf',mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -qmd_tdks_enmo.F:43:51: + 67 | if (.not.rtdb_put(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmd_input.F:406:52: - 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,en(1))) - | 1 + 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then + | 2 ...... - 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) - | 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)). 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' @@ -86606,8 +86642,8 @@ Compiling add_block.F... Compiling tce_tidy.F... Compiling sf_test.F... -Compiling hbar.F... Compiling tce_mo2e.F... +Compiling hbar.F... Compiling tce_mo1e_offset.F... Compiling tce_mo2e_offset.F... Compiling tce_e_offset.F... @@ -86639,8 +86675,6 @@ 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... put_block.F:64:72: 64 | filename = filenames(j) @@ -86651,9 +86685,6 @@ 21 | integer i,j | ^ note: 'j' was declared here -Compiling tce_t2_offset.F... -Compiling tce_t3_offset.F... -Compiling tce_t4_offset.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -86667,7 +86698,7 @@ 21 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_x1_offset.F... +Compiling tce_eom_ydiagon.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -86676,8 +86707,16 @@ 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_x2_offset.F... -Compiling tce_x3_offset.F... +Compiling tce_t1_offset.F... +Compiling tce_t2_offset.F... +Compiling tce_t3_offset.F... +add_block.F:29:17: + + 29 | integer i,j + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_t4_offset.F... +Compiling tce_x1_offset.F... deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -86688,25 +86727,22 @@ 22 | integer i,j | ^ note: 'j' was declared here -Compiling tce_y1_offset.F... +Compiling tce_x2_offset.F... +Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... -add_block.F:29:17: - - 29 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_y1_offset.F... Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... Compiling tce_mbpt2.F... Compiling tce_restricted.F... -Compiling get_hash_block.F... Compiling tce_hash.F... +Compiling get_hash_block.F... Compiling put_hash_block.F... Compiling add_hash_block.F... Compiling tce_residual_t3a.F... -Compiling tce_x3a_offset.F... Compiling tce_t3a_offset.F... +Compiling tce_x3a_offset.F... Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... Compiling tce_ao2e_cholesky_2d.F... @@ -86718,11 +86754,6 @@ Compiling tce_mo2e_offset_intorb.F... Compiling tce_mo2e_offset_size.F... Compiling tce_mo2e_trans.F... -Compiling atpart_nalength.F... -Compiling tce_mo2e_zones_4a_disk_ga.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop.F... -Compiling tce_mo2e_zones_4a_disk_2s_new.F... -Compiling tce_restart.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -86731,6 +86762,11 @@ 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 atpart_nalength.F... +Compiling tce_mo2e_zones_4a_disk_ga.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop.F... +Compiling tce_mo2e_zones_4a_disk_2s_new.F... +Compiling tce_restart.F... Compiling tce_restart_triples.F... Compiling tce_restart_quadruples.F... Compiling tce_dens_hh_offset.F... @@ -86750,8 +86786,8 @@ Compiling tce_multipole_create.F... Compiling tce_reference_check.F... Compiling tce_fourindex_cleanup.F... -Compiling tce_multipole_destroy.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... @@ -86770,12 +86806,6 @@ 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_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... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -86836,14 +86866,16 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here +Compiling tce_create_y3.F... +Compiling tce_create_y4.F... +Compiling tce_clone_x1.F... +Compiling tce_clone_x2.F... +Compiling tce_clone_x3.F... +Compiling tce_clone_x4.F... Compiling tce_clone_y1.F... Compiling tce_clone_y2.F... Compiling tce_clone_y3.F... Compiling tce_clone_y4.F... -Compiling tce_t1_offset_new.F... -Compiling tce_t2_offset_new.F... -Compiling tce_t3_offset_new.F... -Compiling tce_t4_offset_new.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -86894,6 +86926,10 @@ 21 | INTEGER size_last | ^ note: 'size_last' was declared here +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... @@ -86901,17 +86937,13 @@ Compiling tce_y1_offset_new.F... Compiling tce_y2_offset_new.F... Compiling tce_y3_offset_new.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' Compiling tce_y4_offset_new.F... Compiling tce_ccsd_driver.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' -Making all in diis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling tce_ccsdt_driver.F... Compiling tce_ccsdtq_driver.F... Compiling tce_ccsd_perturbative.F... -Compiling tce_ccsd_lambda_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... @@ -86933,12 +86965,14 @@ Compiling tce_ao2e_disk.F... Compiling tce_mo2e_disk.F... Compiling tce_mo2e_disk_2eorb.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' Compiling tce_mo2e_incore_2eorb.F... +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' 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... tce_mo2e_zones_4a_disk_ga.F:574:72: 574 | key_end(i)=ibuba @@ -86949,8 +86983,6 @@ 78 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_mo2e_2emet4.F... -Compiling tce_mo2e_2emet4_n5.F... tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -87001,8 +87033,9 @@ 471 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling get_hash_block_ma.F... -Compiling ccsd_energy_loc.F... +Compiling tce_mo2e_2emet3.F... +Compiling tce_mo2e_2emet3_n5.F... +Compiling tce_mo2e_2emet4.F... get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -87063,6 +87096,17 @@ 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here +Compiling tce_mo2e_2emet4_n5.F... +Compiling get_hash_block_ma.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_energy_loc.F... Compiling cc2_energy.F... tce_init_new.F:121:51: @@ -87104,22 +87148,11 @@ 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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_lambda.F... Compiling ccsd_lr_alpha.F... Compiling ccsd_qr_beta.F... Compiling tce_dgeev.F... Compiling tce_schmidt.F... -Compiling tensor_read_write.F... -Compiling tce_diis_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_act.F... tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -87130,6 +87163,17 @@ 84 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +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 tensor_read_write.F... tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -87140,6 +87184,7 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^ note: 'maxwrk' was declared here +Compiling tce_diis_act.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -87156,22 +87201,11 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -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_zones_4a_disk_ga_act.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... Compiling tce_t2a_offset.F... Compiling tce_x2a_offset.F... Compiling new_ga4ind_N5.F... -Compiling new4ind_N5_osu.F... -Compiling tce_mo2e_zones_4a_disk_ga_N5.F... tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a @@ -87182,6 +87216,8 @@ 387 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +Compiling new4ind_N5_osu.F... +Compiling tce_mo2e_zones_4a_disk_ga_N5.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... Compiling tce_eom_xguess.F... Compiling tce_eom_yguess.F... @@ -87196,23 +87232,22 @@ 42 | logical rohf | ^ note: 'rohf' was declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -tce_mo2e_2emet3_n5.F:602:72: +tce_mo2e_2emet3.F:572:72: - 602 | key_end(i)=ibuba + 572 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3_n5.F:76:34: +tce_mo2e_2emet3.F:76:34: 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_2emet3.F:572:72: +tce_mo2e_2emet3_n5.F:602:72: - 572 | key_end(i)=ibuba + 602 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3.F:76:34: +tce_mo2e_2emet3_n5.F:76:34: 76 | integer imaxp12,istart,ibuba,sumx | ^ @@ -87237,6 +87272,12 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +new_ga4ind_N5.F:2049:39: + + 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, + | 1 +Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -87247,11 +87288,16 @@ 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -new_ga4ind_N5.F:2049:39: +tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: - 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, - | 1 -Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) + 753 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: + + 91 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here Compiling tce_diis.F... Compiling tce_diis_init.F... Compiling tce_diis_switch.F... @@ -87266,25 +87312,22 @@ Compiling tce_jacobi_l4.F... Compiling tce_jacobi_x1.F... Compiling tce_jacobi_x2.F... -Compiling tce_jacobi_x4.F... Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_x4.F... Compiling tce_jacobi_y1.F... Compiling tce_jacobi_y2.F... Compiling tce_jacobi_y3.F... Compiling tce_jacobi_y4.F... -Compiling tce_jacobi_t3a.F... -tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: +tce_mo2e_zones_4a_disk_ga_N5.F:700:72: - 738 | key_end(i)=ibuba + 700 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: +tce_mo2e_zones_4a_disk_ga_N5.F:86:34: - 91 | integer imaxp12,istart,ibuba,sumx + 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -87315,68 +87358,61 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -tce_mo2e_hybrid_2eorb_split.F:262:11: +Compiling tce_jacobi_t3a.F... +Compiling tce_jacobi_x3a.F... +Compiling t2_2_y2.F... +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - 262 | if(size_4af.le.size_max2) then + 261 | if(size_4af.le.size_max2) then | ^ Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_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 -tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: +tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: - 753 | key_end(i)=ibuba + 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: +tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -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_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 make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -tce_mo2e_zones_4a_disk_ga_N5.F:700:72: - - 700 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_N5.F:86:34: - - 86 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here 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 @@ -87451,7 +87487,6 @@ Compiling wdm_hh_mo_a.F... Compiling wdm_hh_mo_b_a_a.F... Compiling wdm_hh_mo_b_a_b.F... -Compiling wdm_hh_mo_b_b_a.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -87460,7 +87495,6 @@ 325 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling wdm_hh_mo_b_b_b.F... tce_gradient.F:940:54: 319 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) @@ -87469,6 +87503,8 @@ 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling 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_b_b.F... @@ -87485,16 +87521,16 @@ Compiling wdm_hp_mo_b_a_b.F... Compiling wdm_hp_mo_b_b_a.F... Compiling wdm_hp_mo_b_b_b.F... -Compiling wdm_hp_mo_b_d_a.F... Compiling wdm_hp_mo_b_c.F... +Compiling wdm_hp_mo_b_d_a.F... Compiling wdm_hp_mo_b_d_b.F... Compiling wdm_hp_mo_b_e_a.F... Compiling wdm_hp_mo_b_e_b.F... Compiling wdm_hp_mo_b_f.F... Compiling wdm_hp_mo_c.F... Compiling wdm_pp_mo_a.F... -Compiling wdm_pp_mo_b_a_b.F... Compiling wdm_pp_mo_b_a_a.F... +Compiling wdm_pp_mo_b_a_b.F... Compiling wdm_pp_mo_b_b_a.F... Compiling wdm_pp_mo_b_b_b.F... Compiling wdm_pp_mo_b_c.F... @@ -87526,8 +87562,8 @@ Compiling put_2pdm_pphp.F... Compiling put_2pdm_pppp.F... Compiling tce_1pdm_offset.F... -Compiling put_1pdm_hp.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... @@ -87554,9 +87590,6 @@ Compiling eomccsd_2pdm_hphp_mo.F... Compiling eomccsd_2pdm_hppp_mo.F... Compiling eomccsd_2pdm_pphh_mo.F... -Compiling eomccsd_2pdm_pppp_mo.F... -Compiling eomccsd_2pdm_pphp_mo.F... -Compiling eomccsd_z1.F... eomccsd_energy.F:96:72: 96 | cpu=cpu+util_cpusec() @@ -87567,6 +87600,7 @@ 26 | double precision cpu, wall | ^ note: 'cpu' declared here +Compiling eomccsd_2pdm_pphp_mo.F... eomccsd_energy.F:97:72: 97 | wall=wall+util_wallsec() @@ -87577,8 +87611,18 @@ 26 | double precision cpu, wall | ^ note: 'wall' declared here +Compiling eomccsd_2pdm_pppp_mo.F... +Compiling eomccsd_z1.F... Compiling eomccsd_z2.F... Compiling eomccsd_2pdm_pphh_zvec_mo.F... +tce_grad_force.F:202:63: + + 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 2 + 201 | $ ocdfit = .false. + 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). eomccsd_left.F:96:72: 96 | cpu=cpu+util_cpusec() @@ -87601,14 +87645,6 @@ note: 'wall' declared here Compiling eomccsd_1pdm_hp_mo.F... Compiling eomccsd_1pdm_ph_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_x1_grad.F... Compiling eomccsd_x2_grad.F... Compiling tce_eom_xdiagon_grad.F... @@ -87733,24 +87769,24 @@ Compiling ccsd_t_pstat.F... Compiling ccsd_t_dot.F... Compiling ccsd_t_neword.F... -ccsdt2_q.F:77:72: - - 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] ccsd2_q.F:55:72: 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:32:21: +ccsdt2_q.F:77:72: - 32 | integer k_right,l_right + 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) + | ^ +Warning: 'k_right' is used uninitialized [-Wuninitialized] +ccsdt2_q.F:42:21: + + 42 | integer k_right,l_right | ^ note: 'k_right' declared here ccsd_t_restart.F:82:21: @@ -87885,9 +87921,6 @@ 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) @@ -87908,7 +87941,8 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -Compiling cr_eomccsd_t_n2_2_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: 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -87929,6 +87963,8 @@ 85 | integer k_left,l_left | ^ note: 'k_left' declared here +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... @@ -87945,8 +87981,8 @@ Compiling cr_eomccsd_t_n2_3_3_1.F... Compiling offset_cr_eomccsd_t_n2_3_3_1.F... Compiling cr_eomccsd_t_n2_3_3_2.F... -Compiling cr_eomccsd_t_n2_3_4.F... Compiling cr_eomccsd_t_n2_4.F... +Compiling cr_eomccsd_t_n2_3_4.F... 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... @@ -87957,9 +87993,9 @@ 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 cr_eomccsd_t_n2_4_2_1.F... -Compiling cr_eomccsd_t_n2_4_1_4.F... Compiling offset_cr_eomccsd_t_n2_4_2_1.F... Compiling cr_eomccsd_t_n2_4_2_2.F... Compiling cr_eomccsd_t_n2_4_2_2_1.F... @@ -87967,8 +88003,8 @@ Compiling cr_eomccsd_t_n2_4_2_2_2.F... Compiling cr_eomccsd_t_n2_4_2_3.F... Compiling cr_eomccsd_t_n2_4_2_4.F... -Compiling cr_eomccsd_t_n2_5_1.F... Compiling cr_eomccsd_t_n2_5.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 cr_eomccsd_t_n2_5_2_1.F... @@ -87983,8 +88019,8 @@ 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 offset_cr_eomccsd_t_n2_5_4_1.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_2.F... Compiling cr_eomccsd_t_n2_5_5.F... Compiling cr_eomccsd_t_n2_5_5_1.F... @@ -88007,44 +88043,44 @@ 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' @@ -88135,66 +88171,26 @@ 82 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here -emb2.F:308:72: - - 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb2.F:83:22: - - 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) - | ^ -note: 'k_right2' declared here -emb2.F:317:72: - - 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb2.F:81:19: - - 81 | integer k_den,l_den - | ^ -note: 'k_den' declared here -emb2.F:313:72: - - 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:92:20: - - 92 | integer k_den0,l_den0 - | ^ -note: 'k_den0' declared here -emb2.F:326:72: - - 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb2.F:129:20: - - 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe - | ^ -note: 'k_c2vs' declared here -emb2.F:341:72: - - 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb2.F:131:25: - - 131 | integer l_c1v,k_c1v - | ^ -note: 'k_c1v' declared here emb1.F:288:72: 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:308:72: + + 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_right2' is used uninitialized [-Wuninitialized] emb1.F:80:22: 80 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here +emb2.F:83:22: + + 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + | ^ +note: 'k_right2' declared here emb1.F:303:72: 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88205,6 +88201,16 @@ 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here +emb2.F:317:72: + + 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_den' is used uninitialized [-Wuninitialized] +emb2.F:81:19: + + 81 | integer k_den,l_den + | ^ +note: 'k_den' declared here emb1.F:312:72: 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88220,11 +88226,21 @@ 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:313:72: + + 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] emb1.F:89:20: 89 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here +emb2.F:92:20: + + 92 | integer k_den0,l_den0 + | ^ +note: 'k_den0' declared here emb1.F:321:72: 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88235,6 +88251,11 @@ 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here +emb2.F:326:72: + + 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] emb1.F:336:72: 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88245,6 +88266,21 @@ 128 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here +emb2.F:129:20: + + 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + | ^ +note: 'k_c2vs' declared here +emb2.F:341:72: + + 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_c1v' is used uninitialized [-Wuninitialized] +emb2.F:131:25: + + 131 | integer l_c1v,k_c1v + | ^ +note: 'k_c1v' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/emb' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/emb' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -88685,8 +88721,8 @@ Compiling ccsdt_t3_3_2_1.F... Compiling OFFSET_ccsdt_t3_3_2_1.F... Compiling ccsdt_t3_3_2_2.F... -Compiling ccsdt_t3_3_4.F... Compiling ccsdt_t3_3_3.F... +Compiling ccsdt_t3_3_4.F... Compiling ccsdt_t3_4.F... Compiling ccsdt_t3_4_1.F... Compiling OFFSET_ccsdt_t3_4_1.F... @@ -88703,8 +88739,8 @@ Compiling ccsdt_t3_6.F... Compiling ccsdt_t3_6_1.F... Compiling OFFSET_ccsdt_t3_6_1.F... -Compiling ccsdt_t3_6_3.F... Compiling ccsdt_t3_6_2.F... +Compiling ccsdt_t3_6_3.F... Compiling ccsdt_t3_7.F... Compiling ccsdt_t3_8.F... Compiling ccsdt_t3_8_1.F... @@ -88760,8 +88796,8 @@ Compiling ccsdt_t3a_2.F... Compiling ccsdt_t3a_2_1.F... Compiling OFFSET_ccsdt_t3a_2_1.F... -Compiling ccsdt_t3a_2_3.F... Compiling ccsdt_t3a_2_2.F... +Compiling ccsdt_t3a_2_3.F... Compiling ccsdt_t3a_2_3_1.F... Compiling OFFSET_ccsdt_t3a_2_3_1.F... Compiling ccsdt_t3a_2_3_2.F... @@ -88792,30 +88828,30 @@ Compiling ccsdt_t3a_6.F... Compiling ccsdt_t3a_6_1.F... Compiling OFFSET_ccsdt_t3a_6_1.F... -Compiling ccsdt_t3a_6_3.F... Compiling ccsdt_t3a_6_2.F... +Compiling ccsdt_t3a_6_3.F... Compiling ccsdt_t3a_7.F... Compiling ccsdt_t3a_8.F... Compiling ccsdt_t3a_8_1.F... Compiling OFFSET_ccsdt_t3a_8_1.F... -Compiling OFFSET_ccsdt_t3a_8_1_1.F... Compiling ccsdt_t3a_8_1_1.F... +Compiling OFFSET_ccsdt_t3a_8_1_1.F... Compiling ccsdt_t3a_8_1_2.F... Compiling ccsdt_t3a_8_1_2_1.F... Compiling OFFSET_ccsdt_t3a_8_1_2_1.F... Compiling ccsdt_t3a_8_1_2_2.F... -Compiling ccsdt_t3a_8_1_4.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_2_2.F... +Compiling OFFSET_ccsdt_t3a_8_2_1.F... Compiling ccsdt_t3a_8_3.F... Compiling ccsdt_t3a_8_3_1.F... -Compiling ccsdt_t3a_8_3_2.F... Compiling OFFSET_ccsdt_t3a_8_3_1.F... -Compiling ccsdt_t3a_8_5.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... @@ -88919,8 +88955,8 @@ Compiling ccsdt_lambda1_7.F... Compiling ccsdt_lambda1_7_1.F... Compiling OFFSET_ccsdt_lambda1_7_1.F... -Compiling ccsdt_lambda1_8.F... Compiling ccsdt_lambda1_7_2.F... +Compiling ccsdt_lambda1_8.F... Compiling ccsdt_lambda1_8_1.F... Compiling OFFSET_ccsdt_lambda1_8_1.F... Compiling ccsdt_lambda1_8_2.F... @@ -88949,8 +88985,8 @@ Compiling ccsdt_lambda1_8_4.F... Compiling ccsdt_lambda1_8_4_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 ccsdt_lambda1_8_4_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_4_2_1.F... Compiling ccsdt_lambda1_8_5.F... Compiling ccsdt_lambda1_8_5_1.F... @@ -88993,8 +89029,8 @@ Compiling ccsdt_lambda1_8_13_3.F... Compiling ccsdt_lambda1_8_14.F... Compiling ccsdt_lambda1_8_14_1.F... -Compiling ccsdt_lambda1_8_14_2.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... @@ -89039,8 +89075,8 @@ Compiling OFFSET_ccsdt_lambda1_14_1.F... Compiling ccsdt_lambda1_14_2.F... Compiling ccsdt_lambda1_14_3.F... -Compiling OFFSET_ccsdt_lambda1_14_3_1.F... Compiling ccsdt_lambda1_14_3_1.F... +Compiling OFFSET_ccsdt_lambda1_14_3_1.F... Compiling ccsdt_lambda1_14_3_2.F... Compiling ccsdt_lambda1_14_3_3.F... Compiling ccsdt_lambda1_14_3_3_1.F... @@ -89128,11 +89164,11 @@ Compiling ccsdt_lambda1_20.F... Compiling ccsdt_lambda1_20_1.F... Compiling OFFSET_ccsdt_lambda1_20_1.F... -Compiling OFFSET_ccsdt_lambda1_20_1_1.F... Compiling ccsdt_lambda1_20_1_1.F... +Compiling OFFSET_ccsdt_lambda1_20_1_1.F... Compiling ccsdt_lambda1_21.F... -Compiling OFFSET_ccsdt_lambda1_21_1.F... Compiling ccsdt_lambda1_21_1.F... +Compiling OFFSET_ccsdt_lambda1_21_1.F... Compiling ccsdt_lambda1_21_1_1.F... Compiling OFFSET_ccsdt_lambda1_21_1_1.F... Compiling ccsdt_lambda1_21_1_1_1.F... @@ -89163,8 +89199,8 @@ Compiling ccsdt_lambda2_5_2_2.F... Compiling ccsdt_lambda2_5_3.F... Compiling ccsdt_lambda2_5_4.F... -Compiling ccsdt_lambda2_6_1.F... Compiling ccsdt_lambda2_6.F... +Compiling ccsdt_lambda2_6_1.F... Compiling OFFSET_ccsdt_lambda2_6_1.F... Compiling ccsdt_lambda2_6_2.F... Compiling ccsdt_lambda2_6_3.F... @@ -89896,8 +89932,6 @@ Compiling tce_mrcc_force_orben.F... Compiling tce_mrcc_diis_init.F... Compiling tce_mrcc_heff.F... -Compiling tce_mrcc_diis.F... -Compiling tce_mrcc_jacobi_t1.F... tce_subnxtask.F:85:72: 85 | end @@ -89908,6 +89942,8 @@ 1 | integer function nxtasksub(nproc,ichunk,p_handle) | ^ note: '__result_nxtasksub' was declared here +Compiling tce_mrcc_diis.F... +Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... Compiling tce_mrcc_gacp.F... Compiling tce_mrcc_daxfile.F... @@ -89916,14 +89952,6 @@ Compiling tce_jacobi_sub_t2.F... Compiling tce_mrcc_c1.F... Compiling tce_mrcc_c1_offset.F... -tce_mrcc_tile.F:180:50: - - 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tce_mrcc_c2.F... Compiling tce_mrcc_c2_offset.F... Compiling tce_mrcc_mul_1.F... @@ -89954,22 +89982,14 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -tce_mrcc_heff.F:1274:58: +tce_mrcc_tile.F:180:50: - 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) - | 2 + 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 ...... - 1274 | if (.not.rtdb_get(rtdb,'mrcc:rootmuc'//ds,mt_dbl,1,dvalue)) - | 1 + 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -tce_mrcc_heff.F:1454:46: - - 1224 | call ga_brdcst(Msg_Vec_EVal+21,dbl_mb(k_sqc), - | 2 -...... - 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). tce_mrcc_create_cas1.F:109:14: 109 | if(k.le.(id+ia)) iacounts(k) = 1 @@ -90000,6 +90020,22 @@ 24 | integer id,ia,ib | ^ note: 'id' was declared here +tce_mrcc_heff.F:1274:58: + + 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) + | 2 +...... + 1274 | if (.not.rtdb_get(rtdb,'mrcc:rootmuc'//ds,mt_dbl,1,dvalue)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +tce_mrcc_heff.F:1454:46: + + 1224 | call ga_brdcst(Msg_Vec_EVal+21,dbl_mb(k_sqc), + | 2 +...... + 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-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 @@ -90523,7 +90559,6 @@ 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)) @@ -90562,7 +90597,6 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). -Compiling dimqm_addop_uhf.F... dimpar_input.F:265:38: 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) @@ -90579,14 +90613,6 @@ 89 | if(.not. rtdb_get(rtdb,'dimqm:lfirst',mt_log, 1, lfirst)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dimqm_main.F:191:58: - - 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) - | 2 -...... - 191 | if (.not. rtdb_put(rtdb, 'dimqm:edimqm', MT_DBL, 1, edimqm)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dimqm_printAtoms.F:39:59: 37 | $ elements)) @@ -90595,6 +90621,14 @@ 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(*)). +dimqm_main.F:191:58: + + 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) + | 2 +...... + 191 | if (.not. rtdb_put(rtdb, 'dimqm:edimqm', MT_DBL, 1, edimqm)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dimqm_main.F:220:58: 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) @@ -90608,6 +90642,7 @@ 244 | $ call errquit("dimqm_main: can't free l_muold", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling dimqm_util.F... dimqm_main.F:246:72: 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) @@ -90637,6 +90672,14 @@ 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +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)). qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -90653,22 +90696,6 @@ 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)). -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)). -qmr_seed_real.F:188:37: - - 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) - | 2 -...... - 188 | $ mt_dbl, 1,sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). seeded_qmr_real_augment.F:130:62: 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) @@ -90685,6 +90712,15 @@ 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling dimqm_addop_uhf.F... +dimqm_broadcast.F:33:32: + + 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) + | 2 +...... + 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -90749,14 +90785,6 @@ 121 | $ mt_dbl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dimqm_broadcast.F:33:32: - - 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) - | 2 -...... - 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -90780,6 +90808,14 @@ 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +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)) @@ -91000,6 +91036,21 @@ 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) + | 2 + 104 | call ga_brdcst(1038,clusters, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +gw_analytic_newton.F:204:32: + + 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 +...... + 204 | call ga_brdcst(1038,lvars,2*logs,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). gw_analytic_graph.F:141:32: 128 | call ga_brdcst(1038,converged,logs,0) @@ -91016,21 +91067,6 @@ 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gw_analytic_newton.F:104:28: - - 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 104 | call ga_brdcst(1038,clusters, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_analytic_newton.F:204:32: - - 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 204 | call ga_brdcst(1038,lvars,2*logs,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). gw_init.F:83:56: 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) @@ -91186,8 +91222,8 @@ Compiling yswap.F... Compiling ygebak.F... Compiling ygebal.F... -Compiling ynrm2.F... Compiling ylacpy.F... +Compiling ynrm2.F... Compiling ylascl.F... Compiling ylange.F... Compiling ytrevc.F... @@ -91214,8 +91250,8 @@ Compiling ygetri.F... Compiling ygetrs.F... Compiling ifily.F... -Compiling jscal.F... Compiling jaxpy.F... +Compiling jscal.F... Compiling jgemm.F... Compiling jheev.F... Compiling jcopy.F... @@ -94872,7 +94908,7 @@ 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.2844231 +Could not open file: tce_mrcc_sublock.F.2766642 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 @@ -96010,8 +96046,8 @@ dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.2.3-8_amd64.deb'. dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.2.3-8_amd64.deb'. dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.3-8_amd64.deb'. -dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-8_all.deb'. dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.3-8_amd64.deb'. +dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-8_all.deb'. dpkg-genbuildinfo --build=binary -O../nwchem_7.2.3-8_amd64.buildinfo dpkg-genchanges --build=binary -O../nwchem_7.2.3-8_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -96019,12 +96055,14 @@ 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/1234677/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1234677/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/855861 and its subdirectories -I: Current time: Thu May 21 21:24:38 -12 2026 -I: pbuilder-time-stamp: 1779441878 +I: removing directory /srv/workspace/pbuilder/1234677 and its subdirectories +I: Current time: Sat Apr 19 19:09:07 +14 2025 +I: pbuilder-time-stamp: 1745039347