Diff of the two buildlogs: -- --- b1/build.log 2025-04-19 04:17:13.242546887 +0000 +++ b2/build.log 2025-04-19 07:26:01.801573970 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Fri Apr 18 13:06:26 -12 2025 -I: pbuilder-time-stamp: 1745024786 +I: Current time: Sat May 23 00:40:39 +14 2026 +I: pbuilder-time-stamp: 1779446439 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/3132294/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1618180/tmp/hooks/D01_modify_environment starting +debug: Running on codethink03-arm64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 May 22 10:41 /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/1618180/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1618180/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='arm64' - DEBIAN_FRONTEND='noninteractive' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=arm64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='arm64' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - INVOCATION_ID='4b3a7331fb98464393e71ea6a698e05e' - 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='3132294' - PS1='# ' - PS2='> ' + INVOCATION_ID=7c3d6fd62ee044f7bd6481144a93f996 + LANG=C + LANGUAGE=nl_BE:nl + LC_ALL=C + MACHTYPE=aarch64-unknown-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=1618180 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.Z9QYezEw/pbuilderrc_B3H9 --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.Z9QYezEw/b1 --logfile b1/build.log nwchem_7.2.3-8.dsc' - SUDO_GID='109' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://192.168.101.4:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.Z9QYezEw/pbuilderrc_tltM --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.Z9QYezEw/b2 --logfile b2/build.log nwchem_7.2.3-8.dsc' + SUDO_GID=109 + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://192.168.101.4:3128 I: uname -a - Linux codethink04-arm64 6.1.0-33-cloud-arm64 #1 SMP Debian 6.1.133-1 (2025-04-10) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-33-cloud-arm64 #1 SMP Debian 6.1.133-1 (2025-04-10) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Mar 4 11:20 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/3132294/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Mar 4 2025 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/1618180/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -291,7 +323,7 @@ Get: 142 http://deb.debian.org/debian unstable/main arm64 python3.13-dev arm64 3.13.3-2 [508 kB] Get: 143 http://deb.debian.org/debian unstable/main arm64 python3-dev arm64 3.13.3-1 [26.1 kB] Get: 144 http://deb.debian.org/debian unstable/main arm64 libscalapack-mpich-dev arm64 2.2.2-1 [11.1 kB] -Fetched 120 MB in 1s (90.0 MB/s) +Fetched 120 MB in 1s (231 MB/s) Preconfiguring packages ... Selecting previously unselected package libpython3.13-minimal:arm64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19954 files and directories currently installed.) @@ -762,8 +794,8 @@ Setting up tzdata (2025b-2) ... Current default time zone: 'Etc/UTC' -Local time is now: Sat Apr 19 01:11:40 UTC 2025. -Universal Time is now: Sat Apr 19 01:11:40 UTC 2025. +Local time is now: Fri May 22 10:42:16 UTC 2026. +Universal Time is now: Fri May 22 10:42:16 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20240727.1) ... @@ -912,7 +944,11 @@ 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/1618180/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/1618180/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 @@ -934,19 +970,19 @@ `hostname` at `date` > nwchem_config.h echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h +echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h +echo "CONFIG_LIBS = " >> nwchem_config.h cp census.skeleton ../stubs.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG -echo "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG @@ -9192,10 +9228,10 @@ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG @@ -10792,8 +10828,8 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/basis' Making libraries in geom make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/geom' -Compiling geom_input.F... Compiling geom.F... +Compiling geom_input.F... Compiling geom_input2.F... Compiling geom_3d.F... Compiling geom_2d.F... @@ -10802,8 +10838,16 @@ Compiling geom_checksum.F... Compiling geom_print_ecce.F... Compiling geom_freeze.F... -Compiling geom_getsym.F... Compiling geom_fragment.F... +Compiling geom_getsym.F... +geom_freeze.F:54:49: + + 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then + | 2 +...... + 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). geom_numcore.F:107:51: 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then @@ -10821,14 +10865,6 @@ | 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/geom' -geom_freeze.F:54:49: - - 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then - | 2 -...... - 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). geom_getsym.F:87:16: 87 | if (ncenter_before_auto .gt. ncenter) call errquit @@ -11113,8 +11149,8 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/input' Making libraries in pstat make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/pstat' -Compiling pstat_term.F... Compiling pstat_init.F... +Compiling pstat_term.F... Compiling pstat_alloc.F... Compiling pstat_on.F... Compiling pstat_off.F... @@ -11243,20 +11279,20 @@ Compiling task.F... Compiling task_input.F... Compiling task_shell_input.F... -task_dynamics.F:94:61: +task_thermo.F:80:61: - 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... - 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + 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_thermo.F:80:61: +task_dynamics.F:94:61: - 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... - 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_et.F:46:57: @@ -11347,16 +11383,9 @@ 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)). Compiling task_num_grad.F... Compiling task_vscf.F... +Compiling task_property.F... task_hessian.F:302:72: 302 | end @@ -11367,8 +11396,16 @@ 166 | logical status, ignore, numerical, analytic | ^ note: 'status' was declared here -Compiling task_property.F... +task.F:180:50: + + 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) + | 1 +...... + 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling task_dntmc.F... +Compiling task_bsse.F... task_dntmc.F:77:61: 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11377,15 +11414,6 @@ 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_optimize.F:160:63: - - 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling task_bsse.F... Compiling task_jefftce.F... task_vscf.F:98:52: @@ -11403,7 +11431,16 @@ 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_optimize.F:160:63: + + 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling task_ncc.F... +Compiling task_rfcf.F... task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -11420,8 +11457,6 @@ 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling task_rfcf.F... -Compiling task_gwmol.F... task_rfcf.F:117:61: 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11430,6 +11465,7 @@ 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)). +Compiling task_gwmol.F... task_gwmol.F:82:53: 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -11523,28 +11559,28 @@ 59 | if (lgth.gt.0) then | ^ Warning: 'lgth' is used uninitialized [-Wuninitialized] +Compiling sym_grp_name.F... gensym_extra.F:32:22: 32 | integer iop,lgth,unitf,print_level,i,j | ^ note: 'lgth' was declared here -Compiling sym_grp_name.F... Compiling sym_ap_cart.F... Compiling sym_cent_map.F... +Compiling sym_num_ops.F... sym_vec_sym.F:99:36: 99 | integer isphcart, i_nbf_per_sh | ^ Warning: 'i_nbf_per_sh' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sym_num_ops.F... Compiling sym_ops_get.F... Compiling sym_op_get.F... +Compiling sym_pr_all.F... gensym.f:314:13: 314 | isym=nops*3 | ^ Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sym_pr_all.F... Compiling sym_geom_prj.F... Compiling cross_prod.F... Compiling sym_op_cname.F... @@ -11560,6 +11596,7 @@ Compiling sym_mo_adapt.F... Compiling sym_g_sym.F... Compiling wrcell.F... +Compiling dctr.f... sym_bs_irrep.F:165:72: 165 | n = n + nbf_per_ir(ir) @@ -11570,7 +11607,6 @@ 25 | integer class, op, ir, itrace, i | ^ note: 'itrace' was declared here -Compiling dctr.f... Compiling sym_irrepname.F... Compiling sym_abelian.F... Compiling sym_mol.F... @@ -11613,8 +11649,9 @@ 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_ran_fill.F... +Compiling ga_list.F... ga_iter_diag.F:377:72: 377 | end @@ -11625,7 +11662,6 @@ 83 | logical converged | ^ note: 'converged' was declared here -Compiling ga_list.F... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -11637,6 +11673,10 @@ Compiling ga_it_proj.F... Compiling ga_screen.F... Compiling ga_get_diag.F... +Compiling fortchar.c... +Compiling seq_output.F... +Compiling ga_mat2col.F... +Compiling util_ch_brd.F... util_sgroup.F:168:54: 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) @@ -11645,21 +11685,14 @@ 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling fortchar.c... -Compiling seq_output.F... -Compiling ga_mat2col.F... +Compiling two_ind_trn.F... fortchar.c: In function 'fcrcv_': -Compiling util_ch_brd.F... fortchar.c:125:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] 125 | } while ( clength == lenbuf && cstring[clength] != '\0'); | ~~~~~~~^~~~~~~~~ fortchar.c:106:10: note: while referencing 'cstring' 106 | char cstring[FC_MAXLEN]; | ^~~~~~~ -Compiling two_ind_trn.F... -Compiling util_pname.F... -Compiling sread.F... -Compiling swrite.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -11668,8 +11701,12 @@ 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 util_pname.F... +Compiling sread.F... +Compiling swrite.F... Compiling banner.f... Compiling util_print.F... +Compiling util_module_avail.F... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -11678,7 +11715,6 @@ 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_module_avail.F... cp util_v_stub.F util_version.F Compiling util_nwchem_version.F... Compiling util_ga_version.F... @@ -11714,7 +11750,6 @@ note: 'dosplit' was declared here Compiling scatter.f... Compiling ga_trace_dg.F... -Compiling lcopy.f... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) @@ -11723,6 +11758,7 @@ 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling lcopy.f... Compiling util_legal.F... Compiling util_file_name.F... Compiling util_io_unit.F... @@ -11731,7 +11767,6 @@ Compiling util_file_copy.c... Compiling util_file_unlink.c... Compiling util_system.c... -Compiling util_sleep.c... util_legal.F:335:16: 335 | do while (next_line(ibegin,iend,ilen,',',newchr(1:len_newchr))) @@ -11742,9 +11777,7 @@ 316 | integer len_newchr | ^ note: 'len_newchr' was declared here -Compiling util_rtdb_state.F... -Compiling ecce_print.c... -Compiling util_random.F... +Compiling util_sleep.c... util_system.c: In function 'util_system_': util_system.c:40:16: warning: unused variable 'Siginit' [-Wunused-variable] 40 | void (*Siginit)(); @@ -11752,7 +11785,12 @@ util_system.c:39:9: warning: unused variable 'i' [-Wunused-variable] 39 | int i; | ^ +Compiling util_rtdb_state.F... +Compiling ecce_print.c... +Compiling util_random.F... Compiling util_job.F... +Compiling util_getenv.F... +Compiling util_getarg.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; @@ -11760,8 +11798,6 @@ util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ -Compiling util_getenv.F... -Compiling util_getarg.F... Compiling util_nwchemrc.F... Compiling util_md.F... Compiling util_md_c.c... @@ -11776,7 +11812,14 @@ Compiling bgj.F... Compiling movecs_ecce.F... Compiling get_density.F... -Compiling moeig_read.F... +movecs_ecce.F:122:38: + + 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) + | 2 + 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) + 122 | call ecce_print1(csym, mt_int, sym, nmo) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -11809,14 +11852,9 @@ 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) -corr_mk_ref.F:384:14: - - 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 384 | $ NFrzVir) ) Then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling moeig_read.F... +Compiling util_debug.c... +Compiling util_erf.F... nw_inp_from_file.F:46:72: 46 | end @@ -11827,6 +11865,14 @@ 1 | logical function nw_inp_from_character(rtdb, string) | ^ note: '__result_nw_inp_from_characte' was declared here +corr_mk_ref.F:384:14: + + 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 384 | $ NFrzVir) ) Then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). bgj.F:399:60: 69 | & 1, itype)) then @@ -11835,16 +11881,8 @@ 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -movecs_ecce.F:122:38: - - 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) - | 2 - 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) - 122 | call ecce_print1(csym, mt_int, sym, nmo) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling util_debug.c... -Compiling util_erf.F... +Compiling util_cflush.c... +Compiling util_ascii_plot.F... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -11853,8 +11891,6 @@ 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling util_cflush.c... -Compiling util_ascii_plot.F... Compiling util_length_scale.F... Compiling ga_it2.F... Compiling ga_lkain_ext.F... @@ -11862,6 +11898,7 @@ Compiling freeze_input.F... Compiling ga_extra.F... Compiling util_test.F... +Compiling util_ga_test.F... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -11870,13 +11907,11 @@ 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_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... ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -11957,6 +11992,7 @@ 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling util_test_eig.F... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -12021,7 +12057,6 @@ 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling util_dra_test.F... ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) @@ -12110,6 +12145,9 @@ 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +Compiling util_dra_test.F... +Compiling util_eaf_test.F... +Compiling util_sf_test.F... util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) @@ -12134,9 +12172,6 @@ 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_eaf_test.F... -Compiling util_sf_test.F... -Compiling ga_lkain_2cpl3.F... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -12169,6 +12204,7 @@ 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 ga_lkain_2cpl3.F... Compiling util_io.F... Compiling util_xyz.F... Compiling util_ma.F... @@ -12213,20 +12249,20 @@ Compiling util_units.F... Compiling util_align.F... Compiling util_intrsc2008.F... -./util_scalapack_info.bash Compiling util_fadvise.c... +./util_scalapack_info.bash Compiling ga_conjg.F... Compiling nwmolden.F... Compiling ao_1prdm_read.F... Compiling ao_1prdm_write.F... Compiling util_strips.F... Compiling util_poltensor.F... +Compiling util_mygop.F... ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then | ^ Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] -Compiling util_mygop.F... ga_lkain_2cpl3.F:602:20: 602 | logical debug1 @@ -12321,11 +12357,17 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling md5wrap.c... Compiling md5.c... -/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include > dependencies 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]) | ^~~~~~~~~~~~~~~~~~~~~~ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include > dependencies +Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o md5.o +echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a +/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' Compiling ga_matpow.F... Compiling util_pack.F... Compiling dabssum.F... @@ -12334,8 +12376,6 @@ Compiling ifill.f... Compiling mabyte_fill.F... Compiling zfill.f... -Compiling ga_it_lsolve.F... -Compiling ga_it_orth.F... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -12344,12 +12384,15 @@ 134 | call ifill(ndo, 0, unpacked(i2-base), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). +Compiling ga_it_lsolve.F... +Compiling ga_it_orth.F... Compiling ga_orthog.F... Compiling idamin.f... Compiling util_jacobi.F... Compiling util_rsg.f... -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 stpr_sjacobi.F... +Compiling util_memcpy.c... +Compiling ga_accback.c... ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -12360,21 +12403,11 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^ note: 'rnorm_prev' was declared here -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... -echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' Compiling ga_copy_dz.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' -Compiling dgami.f... -Compiling util_eri_cholesky.F... -Compiling util_test_cholesky.F... nxtask.F:125:72: 125 | end @@ -12385,8 +12418,13 @@ 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here -Compiling util_sillysort.F... +Compiling dgami.f... +Compiling util_eri_cholesky.F... nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] +Compiling util_test_cholesky.F... +Compiling util_sillysort.F... +Compiling util_talker.c... +Compiling icopy.f... util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -12395,15 +12433,13 @@ 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_talker.c... -Compiling icopy.f... Compiling dsum.f... +Compiling dgefa.f... +Compiling zsum.f... util_talker.c: In function 'util_talker_': util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] 23 | int sock = 0, valread; | ^~~~~~~ -Compiling dgefa.f... -Compiling zsum.f... dgami.f:351:72: 351 | DCSEVL = 0.5D0*(B0-B2) @@ -12466,10 +12502,6 @@ Compiling pstein4.c... Compiling pstein5.c... Compiling peigs_dlasq1.c... -Compiling b_ortho.c... -Compiling chol_bcst.c... -Compiling choleski9.c... -Compiling ci_entry.c... pscale.c: In function 'pscale_': pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] 232 | nproc, msize, maxinfo; @@ -12484,25 +12516,19 @@ 231 | Integer il, linfo, me, | ^~~~~ clustrfix.c: In function 'clustrfix_': -mgscs.c: In function 'mgscs': 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 -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:365:30: 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 +mgscs.c: In function 'mgscs': 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]); | ~^ ~~~~~~~~~~~~~~~~~~ @@ -12515,6 +12541,12 @@ | | | | int Integer {aka long int} | %ld +mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 139 | DoublePrecision eps, xj1, xj2; | ^~~ @@ -12535,6 +12567,113 @@ 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_': +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; + | ^~~~~~ +Compiling b_ortho.c... +Compiling chol_bcst.c... +pstein5.c: In function 'pstein5': +pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 233 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 233 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 300 | printf( " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 301 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pstein5.c:300:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 300 | printf( " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 301 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~ + | | + | Integer {aka long int} +pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~ + | | + | Integer {aka long int} +pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~~~ + | | + | Integer {aka long int} +Compiling choleski9.c... +peigs_dlasq1.c: In function 'peigs_dlasq1': +Compiling ci_entry.c... +peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 33 | printf(" error in ylasq1 info = %d \n", *info ); + | ~^ ~~~~~ + | | | + | 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; + | ^~~~~ 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", @@ -12566,20 +12705,25 @@ | ~~ | | | Integer {aka long int} -clustrxx4.c: In function 'clustrinv4_': +peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] + 39 | fflush(file); + | ^~~~~~~~~~~~ +peigs_dlasq1.c:38:5: note: call to 'fclose' here + 38 | fclose(file); + | ^~~~~~~~~~~~ chol_bcst.c: In function 'chol_pipe_bcast': chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 97 | Integer *junk, k, isize; | ^~~~~ -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; - | ^~~~~~ +Compiling conjug22.c... +Compiling de_sym.c... +choleski9.c: In function 'sub_chol0': +choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~ +choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~~~ 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); @@ -12698,9 +12842,6 @@ | | | | int Integer {aka long int} | %ld -peigs_dlasq1.c: In function 'peigs_dlasq1': -Compiling conjug22.c... -pstein5.c: In function 'pstein5': ci_entry.c:427:42: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 427 | printf(" Peigs: fil_mapvec_ node %d : 3rd argument error. \n", *me); | ~^ ~~~ @@ -12731,127 +12872,26 @@ | | | | int Integer {aka long int} | %ld -peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 33 | printf(" error in ylasq1 info = %d \n", *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld 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 ) { | ^~ -peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 34 | sprintf( filename, "pdspevx.%d", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld ci_entry.c: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 -peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 12 | Integer i, j, iii, me, nproc; - | ^~~~~ ci_entry.c: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:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] - 39 | fflush(file); - | ^~~~~~~~~~~~ -choleski9.c: In function 'sub_chol0': -pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 233 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 233 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 300 | printf( " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 301 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pstein5.c:300:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 300 | printf( " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 301 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~ - | | - | Integer {aka long int} -pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~~~~ - | | - | Integer {aka long int} -pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~~~~~~ - | | - | Integer {aka long int} -peigs_dlasq1.c:38:5: note: call to 'fclose' here - 38 | fclose(file); - | ^~~~~~~~~~~~ -choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~ -choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~~~ -Compiling de_sym.c... Compiling exit.c... +de_sym.c: In function 'un_load': +de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] + 250 | Integer indx, jndx, j, k, icount; + | ^~~~~~ 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; @@ -12860,11 +12900,8 @@ 94 | Integer i, me, nvecsA, nvecsB, linfo, id; | ^~~~~ Compiling exit2.c... -de_sym.c: In function 'un_load': -de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] - 250 | Integer indx, jndx, j, k, icount; - | ^~~~~~ Compiling forLL.c... +Compiling forLU.c... exit.c: In function 'g_exit2_': exit.c:78:35: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 78 | fprintf(stderr, "G_EXIT2: Node %d Error. A routine called g_exit2_, \n", me); @@ -12897,7 +12934,8 @@ | | | | int Integer {aka long int} | %ld -Compiling forLU.c... +Compiling gmax.c... +Compiling inverse.c... exit2.c: In function 'l_exit_': exit2.c:61:39: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); @@ -12911,9 +12949,9 @@ | | | | int Integer {aka long int} | %ld -Compiling gmax.c... -Compiling inverse.c... Compiling lu_mxm2.c... +Compiling mapdif.c... +Compiling mapdif1.c... inverse.c: In function 'pipe_bcst_prev_col': inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 91 | Integer *junk, *ptr, k, isize; @@ -12922,24 +12960,21 @@ inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] 225 | Integer length; | ^~~~~~ -Compiling mapdif.c... -Compiling mapdif1.c... +Compiling matmax.c... mapdif.c: In function 'mapdif_': +mapdif1.c: In function 'mapdif1_': +mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 79 | Integer me; + | ^~ mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 77 | Integer me; | ^~ -Compiling matmax.c... Compiling mdif2b.c... Compiling mdiff1.c... -mapdif1.c: In function 'mapdif1_': -mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 79 | Integer me; - | ^~ Compiling mdiff2.c... Compiling memreq.c... Compiling memreq_f.c... Compiling mgs5.c... -Compiling mxm25.c... memreq.c: In function 'memreq_': memreq.c:181:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 181 | fprintf(stderr, " me = %d error in mapB in memreq.c \n",me); @@ -12953,6 +12988,19 @@ | | | | int Integer {aka long int} | %ld +memreq_f.c: In function 'fmemreq_': +memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld memreq.c:109:59: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 109 | Integer nvecsA, nvecsQ, nvecsQ_max, nvecsZ, nvecsZ_max, nvecsB; | ^~~~~~ @@ -12983,26 +13031,13 @@ memreq.c:100:41: warning: variable 'd_clustrf' set but not used [-Wunused-but-set-variable] 100 | d_dstebz, d_pstebz, d_clustrf, d_inv_it, | ^~~~~~~~~ -memreq_f.c: In function 'fmemreq_': -memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +Compiling mxm25.c... Compiling mxm5x.c... Compiling mxm88.c... Compiling mxm_ll1.c... Compiling onenorm.c... Compiling ortho.c... Compiling pdspev_c.c... -Compiling pdspevx.c... ortho.c: In function 'ortho': ortho.c:162:44: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", @@ -13034,8 +13069,6 @@ | ~~ | | | Integer {aka long int} -Compiling pdspgv_c.c... -Compiling pdspgvx.c... pdspev_c.c: In function 'pdspev': pdspev_c.c:287:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); @@ -13104,7 +13137,118 @@ pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, | ^~~~~ +Compiling pdspevx.c... +Compiling pdspgv_c.c... +Compiling pdspgvx.c... +pdspevx.c: In function 'pdspevx': +Compiling pdsptri.c... +pdspevx.c:353:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 353 | sprintf( filename, "pdspevx.%d", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 414 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspevx.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 414 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspevx.c:455:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 456 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspevx.c:455:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 456 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspevx.c:482:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 482 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 483 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspevx.c:482:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 482 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 483 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspevx.c:498:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 498 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:523:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 523 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:937:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspevx.c:937:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +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 +pdspevx.c:1068:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld pdspgv_c.c: In function 'pdspgv': +pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] + 289 | Integer iscale; + | ^~~~~~ 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", | ~^ @@ -13125,6 +13269,15 @@ | ~~~~~~ | | | Integer {aka long int} +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; + | ^~~~ 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", | ~^ @@ -13145,6 +13298,18 @@ | ~~~~~~ | | | 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, + | ^~~~~~ 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", | ~^ @@ -13155,6 +13320,9 @@ | ~~ | | | Integer {aka long int} +pdspevx.c:267:14: warning: variable 'nZ2' set but not used [-Wunused-but-set-variable] + 267 | isize, nZ2, + | ^~~ 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", | ~^ @@ -13165,6 +13333,9 @@ | ~~~~~~ | | | Integer {aka long int} +pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 266 | nproc, itmp, + | ^~~~~ 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 ); | ~^ ~~ @@ -13180,7 +13351,7 @@ pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 229 | Integer i, j, k, isize, msize, me, nproc; | ^~~~~ -Compiling pdsptri.c... +Compiling pipe_fut.c... pdspgvx.c: In function 'pdspgvx': pdspgvx.c:422:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -13248,185 +13419,51 @@ | | | | int Integer {aka long int} | %ld -pdspevx.c: In function 'pdspevx': pdspgvx.c:557:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 557 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -pdspevx.c: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 +Compiling pmmLSL.c... pdspgvx.c:710:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -pdspevx.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} pdspgvx.c:710:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld -pdspevx.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} pdspgvx.c:740:38: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -pdspevx.c:455:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 456 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -Compiling peigs_cmod.f... pdspgvx.c:740:66: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld -pdspevx.c:455:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 456 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspevx.c:482:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 482 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 483 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} pdspgvx.c:828:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -pdspevx.c:482:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 482 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 483 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} pdspgvx.c:828:61: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld -pdspevx.c:498:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 498 | fprintf( stderr, " %s me = %d mapA,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:523:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 523 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:937:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:937:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:1068:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:1068:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] - 289 | Integer iscale; - | ^~~~~~ -pdspevx.c:288:54: warning: variable 'anrm' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:48: warning: variable 'rmax' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:42: warning: variable 'rmin' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~~ -pdspevx.c:288:37: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; - | ^~~ -pdspevx.c:278:21: warning: variable 'fnormA' set but not used [-Wunused-but-set-variable] - 278 | DoublePrecision fnormA; - | ^~~~~~ -pdspevx.c:268:39: warning: variable 'nvecsZ2' set but not used [-Wunused-but-set-variable] - 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, - | ^~~~~~~ -pdspevx.c:268:7: warning: variable 'mapZ_0' set but not used [-Wunused-but-set-variable] - 268 | mapZ_0, nvecsQ, nvecsA, nvecsZ, nvecsZ2, - | ^~~~~~ -pdspevx.c:267:14: warning: variable 'nZ2' set but not used [-Wunused-but-set-variable] - 267 | isize, nZ2, - | ^~~ -pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 266 | nproc, itmp, - | ^~~~~ -Compiling pipe_fut.c... +Compiling pmmLUL.c... pdsptri.c: In function 'pdsptri': -Compiling pmmLSL.c... pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -13491,16 +13528,21 @@ | | | | int Integer {aka long int} | %ld -Compiling pmmLUL.c... Compiling pmmlsl2.c... -pipe_fut.c: In function 'pipe_bcst_fut_col': -pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 85 | Integer *junk, *ptr, k, isize; - | ^~~~~ pmmLSL.c: In function 'pmmLSL': pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; | ^~~~~~ +pmmLUL.c: In function 'pmmLUL': +pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; + | ^~~~~~ +pipe_fut.c: In function 'pipe_bcst_fut_col': +pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 85 | Integer *junk, *ptr, k, isize; + | ^~~~~ +Compiling pxerbla.c... +Compiling qsort.c... 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; @@ -13508,12 +13550,6 @@ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ -Compiling pxerbla.c... -pmmLUL.c: In function 'pmmLUL': -pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; - | ^~~~~~ -Compiling qsort.c... Compiling resid.c... Compiling residual.c... Compiling sfnorm.c... @@ -13527,26 +13563,26 @@ Compiling shellsort.c... Compiling soluf.c... Compiling sonenorm.c... -soluf.c: In function 'upperUF_': -soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] - 91 | DoublePrecision safeulp; - | ^~~~~~~ Compiling soort.c... 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... +soluf.c: In function 'upperUF_': +soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] + 91 | DoublePrecision safeulp; + | ^~~~~~~ sorteig.c: In function 'sorteig': sorteig.c:61:27: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 61 | Integer me, naproc, nvecsZ, indx, jj, isaved, jlast, itmp, | ^~~~~~ -Compiling treesort3.c... -tred22.c: In function 'tred2': Compiling tresid.c... +sort.c: In function 'G_count': +sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] + 43 | Integer i, j, *k; + | ^ Compiling util.c... +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); | ~^ ~~ @@ -13561,12 +13597,10 @@ | %ld Compiling xerbla.c... Compiling mapchk.c... -Compiling pgexit.c... -Compiling pdiff.c... -treesort3.c: In function 'reduce_list3': -treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] - 109 | Integer *junk, k, num_indx; - | ^~~~ +tresid.c: In function 'tresid': +tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] + 118 | DoublePrecision t, derror, normA, ulp, dumb; + | ^~~~ 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++ ) @@ -13574,11 +13608,11 @@ mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' 64 | iptr++; | ^~~~ -tresid.c: In function 'tresid': -tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] - 118 | DoublePrecision t, derror, normA, ulp, dumb; - | ^~~~ xerbla.c: In function 'xerbla': +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; + | ^~~~ 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_()); | ~^ ~~~~~~~~~ @@ -13595,14 +13629,10 @@ | ~~~~~ | | | Integer {aka long int} -pgexit.c: In function 'pgexit': -pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); - | ~^ ~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld +Compiling pdiff.c... +Compiling pgexit.c... Compiling reducemap.c... +Compiling pstebz10.c... pdiff.c: In function 'pdiff': pdiff.c:104:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 104 | fprintf( stderr, " Error in pdiff. me = %d not in proclist. \n", me ); @@ -13630,34 +13660,16 @@ | ~~~~~~~~~ | | | Integer {aka long int} -Compiling pstebz10.c... Compiling pstebz11.c... +pgexit.c: In function 'pgexit': +pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); + | ~^ ~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld Compiling inv_it4.c... Compiling inv_it5.c... -Compiling inv_it3.c... -pstebz11.c: In function 'pstebz11_': -pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] - 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; - | ^~~~~ -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; - | ^~~~ -Compiling peigs_tldlfact.c... pstebz10.c: In function 'pstebz10_': pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 244 | DoublePrecision eps, tmp; @@ -13674,7 +13686,7 @@ pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ -Compiling clustrf5.c... +Compiling inv_it3.c... inv_it4.c: In function 'inv_it4': inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] 78 | DoublePrecision xj, sep; @@ -13682,11 +13694,52 @@ inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; | ^~~~~~ -Compiling r_ritz.c... +Compiling peigs_tldlfact.c... +pstebz11.c: In function 'pstebz11_': +pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] + 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; + | ^~~~~ +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; + | ^~~~ inv_it5.c: In function 'inv_it5': inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] 72 | DoublePrecision xj, sep; | ^~~ +Compiling clustrf5.c... +clustrf5.c: In function 'clustrf5_': +clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] + 188 | DoublePrecision ortol, xj, sepfine; + | ^~~~~ +pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] + 512 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +Compiling r_ritz.c... +pstebz10.c:223:5: note: 'nhigh' was declared here + 223 | nhigh, numeig, isize, linfo, + | ^~~~~ +pstebz10.c:512:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] + 512 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz10.c:224:13: note: 'nlow' was declared here + 224 | iii, m, nlow, me, nn_procs, + | ^~~~ +Compiling gdot.F... pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -13699,11 +13752,6 @@ pstebz11.c:227:14: note: 'nlow' was declared here 227 | iii, m, nlow, me, ncol, k, nn_procs, | ^~~~ -clustrf5.c: In function 'clustrf5_': -clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] - 188 | DoublePrecision ortol, xj, sepfine; - | ^~~~~ -Compiling gdot.F... r_ritz.c: In function 'r_ritz_': r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; @@ -13711,18 +13759,6 @@ r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; | ^~~~ -pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] - 512 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz10.c:223:5: note: 'nhigh' was declared here - 223 | nhigh, numeig, isize, linfo, - | ^~~~~ -pstebz10.c:512:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] - 512 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz10.c:224:13: note: 'nlow' was declared here - 224 | iii, m, nlow, me, nn_procs, - | ^~~~ clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] 451 | sep = xj - xjm; | ~~~~^~~~~~~~~~ @@ -13734,15 +13770,15 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/src/c' (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 damax.f... +Compiling inverm.F... Compiling dlaebz2.F... Compiling dstebz3.F... Compiling heapsort.f... Compiling neblw2.F... +Compiling dgetavec.F... Compiling dgetavec2.f... Compiling dgetavec3.f... -Compiling dgetavec.F... Compiling types1.f... Compiling xerbl2.f... Compiling menode.f... @@ -13811,17 +13847,12 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/src/f77' (cd ./comm; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/comm' -Compiling mxbrod.F... Compiling mxcombv1.F... +Compiling mxbrod.F... Compiling mxsubs.F... Compiling sum.F... Compiling maxx.F... Compiling peigs_dgop.F... -mxbrod.F:84:20: - - 84 | integer srcpos - | ^ -Warning: 'srcpos' may be used uninitialized [-Wmaybe-uninitialized] mxcombv1.F:342:72: 342 | prtnr = nodel(prtlpos+1) @@ -13832,6 +13863,11 @@ 135 | integer prtnr, prtlpos | ^ note: 'prtlpos' was declared here +mxbrod.F:84:20: + + 84 | integer srcpos + | ^ +Warning: 'srcpos' may be used uninitialized [-Wmaybe-uninitialized] mxsubs.F:571:21: 571 | ireslt = mxwrit (data,isize,ito,itype) @@ -13850,38 +13886,8 @@ Compiling pdspevx_f.c... Compiling pdspgv_f.c... Compiling pdspgvx_f.c... -bortho_f.c: In function 'bortho_': -bortho_f.c:120:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 121 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -bortho_f.c:120:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 121 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -bortho_f.c:120:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 121 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} Compiling resid_f.c... +Compiling residual_f.c... ortho_f.c: In function 'ortho_': ortho_f.c:115:46: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 115 | "Error in routine ortho_. m (=%d) < n (=%d). me = %d \n", @@ -13913,7 +13919,34 @@ | ~~ | | | Integer {aka long int} -Compiling residual_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_': 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", @@ -13941,7 +13974,37 @@ | | | | int Integer {aka long int} | %ld -pdspevx_f.c: In function 'pdspevx_': +bortho_f.c:120:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 121 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +bortho_f.c:120:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 121 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +bortho_f.c:120:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 121 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +pdspgv_f.c: In function 'pdspgv_': pdspgvx_f.c: In function 'pdspgvx_': pdspgvx_f.c:179:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -13969,33 +14032,6 @@ | | | | int Integer {aka long int} | %ld -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_': 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", | ~^ @@ -14168,14 +14204,6 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/api' Compiling cando_sp.F... Compiling exact_mem.F... -Compiling exactd_mem.F... -Compiling int_1cg.F... -Compiling int_1e3ov.F... -Compiling int_1estv.F... -Compiling int_2e2c.F... -Compiling int_2e3c.F... -Compiling int_acc.F... -Compiling int_canon.F... cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -14183,6 +14211,12 @@ :11:0: note: this is the location of the previous definition +Compiling exactd_mem.F... +Compiling int_1cg.F... +Compiling int_1e3ov.F... +Compiling int_1estv.F... +Compiling int_2e2c.F... +Compiling int_2e3c.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS @@ -14190,11 +14224,21 @@ :11:0: note: this is the location of the previous definition +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... +exact_mem.F:71:54: + + 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) + | 2 +...... + 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling int_l1eall.F... Compiling int_l1eh1.F... Compiling int_l1eke.F... @@ -14213,17 +14257,18 @@ Compiling int_lgen1e.F... Compiling int_mem.F... Compiling int_mpolel.F... -exact_mem.F:71:54: - - 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) - | 2 -...... - 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling int_mpole.F... Compiling int_nint.F... Compiling int_pgen1e.F... +Compiling int_projpole.F... +Compiling int_term.F... +Compiling intd_1eh1.F... +Compiling intd_1eov.F... +int_projpole.F:168:72: + + 168 | if (Li.eq.-1) i_gen = i_gen_save + | ^ +Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] int_mpole.F:315:72: 315 | if (Li.eq.-1) i_gen = i_gen_save @@ -14244,21 +14289,12 @@ 103 | integer i_gen_save, j_gen_save | ^ note: 'j_gen_save' was declared here -Compiling int_projpole.F... -Compiling int_term.F... -Compiling intd_1eh1.F... -Compiling intd_1eov.F... -Compiling intd_1eke.F... -int_projpole.F:168:72: - - 168 | if (Li.eq.-1) i_gen = i_gen_save - | ^ -Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] int_projpole.F:88:24: 88 | integer i_gen_save | ^ note: 'i_gen_save' was declared here +Compiling intd_1eke.F... Compiling int_1er.F... Compiling intd_2e2c.F... Compiling intd_2e3c.F... @@ -14292,16 +14328,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling intbd_2e4c.F... Compiling intbdd_init4c.F... -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 intbdd_2e4c.F... -Compiling intd_mpolel.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -14318,6 +14344,16 @@ 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 intbdd_2e4c.F... +intd_init.F:368:50: + + 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) + | 2 +...... + 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling intd_mpolel.F... Compiling intdd_1eh1.F... Compiling intdd_1eov.F... intbdd_2e4c.F:236:25: @@ -14332,11 +14368,6 @@ Compiling intdd_2e4c.F... Compiling intdd_2e3c.F... Compiling intdd_init.F... -Compiling intp_1eke.F... -Compiling intp_1eov.F... -Compiling intp_1epe.F... -Compiling intp_2e2c.F... -Compiling intp_2e3c.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -14345,13 +14376,14 @@ 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling intp_1eke.F... +Compiling intp_1eov.F... +Compiling intp_1epe.F... +Compiling intp_2e2c.F... +Compiling intp_2e3c.F... Compiling intp_mpole.F... Compiling intp_1e1cpe.F... Compiling intp_2e3ct.F... -Compiling intp_mpolel.F... -Compiling intp_txyz.F... -Compiling intpd_1e1cpe.F... -Compiling intpd_1eke.F... intp_mpole.F:203:72: 203 | if (Li.eq.-1) i_gen = i_gen_save @@ -14372,9 +14404,10 @@ 83 | integer i_gen_save, j_gen_save | ^ note: 'j_gen_save' was declared here -Compiling intpd_1eov.F... -Compiling intpd_1epe.F... -Compiling intpd_2e2c.F... +Compiling intp_mpolel.F... +Compiling intp_txyz.F... +Compiling intpd_1e1cpe.F... +Compiling intpd_1eke.F... intp_mpolel.F:202:10: 202 | if ((num_int+l_int*ij_int_x).gt.lmpint) then @@ -14385,6 +14418,9 @@ 121 | integer l_int, ij_int, ij_int_x, num_int | ^ note: 'num_int' declared here +Compiling intpd_1eov.F... +Compiling intpd_1epe.F... +Compiling intpd_2e2c.F... Compiling intpd_2e3c.F... Compiling intpd_2e3ct.F... Compiling intpd_mpolel.F... @@ -14446,8 +14482,6 @@ Compiling hf2mkr.F... Compiling hf2oi.f... Compiling hf3OIs.f... -Compiling hfabc.f... -Compiling hfctr3.f... hf1.F:190:72: 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod @@ -14458,6 +14492,8 @@ 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd | ^ note: 'npp' declared here +Compiling hfabc.f... +Compiling hfctr3.f... Compiling hferi.F... Compiling hferi_gen.F... Compiling hfkei.f... @@ -14932,6 +14968,26 @@ 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) +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) spec_calcint.F:1404:72: 1404 | * isbl_size,isbl_point) @@ -14942,6 +14998,26 @@ 1404 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' 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) spec_calcint.F:1455:72: 1455 | * isbl_size,isbl_point) @@ -14962,6 +15038,11 @@ 1459 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +amshift.F:341:72: + + 341 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:893:72: 893 | * isbl_size,isbl_point) @@ -15067,6 +15148,36 @@ 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:84:72: + + 84 | * bl(nblock1),nbl1,nbl2,nbl4) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: + + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: + + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -15077,6 +15188,21 @@ 1456 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument '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:1473:72: 1473 | * bl(indx), ijenx,klenx) @@ -15097,16 +15223,6 @@ 1519 | * bl(indx), ij3b,kl3b) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:82:72: - - 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:141:72: - - 141 | * bl(indxx),lni*lnj,lnk*lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1531:72: 1531 | * bl(indx)) @@ -15117,21 +15233,16 @@ 1543 | * bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:168:72: - - 168 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1555:72: 1555 | * bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:180:72: +spec_block.F:41:72: - 180 | * bl(indxx),lni,lnj,lnk,lnl) + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1567:72: 1567 | * bl(indx)) @@ -15142,41 +15253,26 @@ 1582 | * lck,lcij,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:195:72: - - 195 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -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: +spec_block.F:41:72: - 251 | * bl(indxx),lni,lnj,lnk,lnl) + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1593:72: 1593 | * lcl,lcij,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -amshift.F: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:1604:72: 1604 | * lci,lckl,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1615:72: 1615 | * lcj,lckl,bl(indx)) @@ -15187,6 +15283,21 @@ 1626 | * lcij,lckl,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) assemblx.F:680:72: 680 | * bl(idx1),bl(indx), ijenx,klenx) @@ -15222,51 +15333,16 @@ 733 | * bl(idx2),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:84:72: - - 84 | * bl(nblock1),nbl1,nbl2,nbl4) - | 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: +spec_block.F:1632:72: - 122 | * bl(mxsize),bl(mxpair)) + 1632 | * bl(nklbd),bl(nkled)) | 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 'nije' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: - 122 | * bl(mxsize),bl(mxpair)) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) assemblx.F:733:72: 733 | * bl(idx2),bl(indx), ijenx,klenx) @@ -15287,26 +15363,11 @@ 761 | * bl(idx2),bl(indx), ij3b,kl3b) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 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) assemblx.F:761:72: 761 | * bl(idx2),bl(indx), ij3b,kl3b) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) assemblx.F:773:72: 773 | * bl(idx1),bl(idx2),bl(indx)) @@ -15412,21 +15473,11 @@ 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) assemblx.F:857:72: 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -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) assemblx.F:857:72: 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) @@ -15437,16 +15488,6 @@ 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument '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) assemblx.F:868:72: 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) @@ -15466,11 +15507,6 @@ 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) assemblx.F:55:72: @@ -15882,8 +15918,6 @@ Compiling shells.F... Compiling time.f... Compiling zeroint.F... -Compiling missing.f... -Compiling texas_stubs.F... zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) @@ -15924,13 +15958,6 @@ 101 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -texas_stubs.F:7:0: - - 7 | #define USE_TEXAS -Warning: "USE_TEXAS" redefined -:11:0: - -note: this is the location of the previous definition zeroint.F:116:72: 116 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) @@ -15991,7 +16018,16 @@ 269 | * bl(ibut2 ),lsss,lsss,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) +Compiling missing.f... +Compiling texas_stubs.F... Compiling uniq_pairs.F... +texas_stubs.F:7:0: + + 7 | #define USE_TEXAS +Warning: "USE_TEXAS" redefined +:11:0: + +note: this is the location of the previous definition uniq_pairs.F:73:72: 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) @@ -16054,7 +16090,6 @@ note: 'factab' was declared here Compiling transfor.F... Compiling gencon.f... -Compiling derivat.F... gencon.f:352:72: 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) @@ -16070,6 +16105,7 @@ 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +Compiling derivat.F... Compiling convert.f... Compiling test_calc2.f... spec_destiny.F:341:72: @@ -16114,36 +16150,6 @@ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here Compiling screened_op.F... Compiling trobsa.F... -precalc2.F:579:72: - - 579 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:488:24: - - 488 | est_ip=1.d0 - | ^ -note: 'est_ip' was declared here -precalc2.F:579:72: - - 579 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:517:24: - - 517 | est_jp=1.d0 - | ^ -note: 'est_jp' was declared here -precalc2.F:584:72: - - 584 | factab=factab*contrij - | ^ -Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:562:25: - - 562 | factab=abs( est_is*est_js ) - | ^ -note: 'factab' was declared here trobsa.F:292:72: 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) @@ -16174,6 +16180,36 @@ 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) | 1 Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:579:72: + + 579 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:488:24: + + 488 | est_ip=1.d0 + | ^ +note: 'est_ip' was declared here +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) @@ -16442,7 +16478,6 @@ Compiling hnd_txyz.F... Compiling hnd_initd.F... Compiling hnd_d1emem.F... -Compiling hnd_stvintd.F... hnd_sxyz.F:18:52: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz @@ -16458,6 +16493,7 @@ 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^ Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hnd_stvintd.F... Compiling hnd_dderij.F... Compiling hnd_sd_ij.F... Compiling hnd_tvd_ij.F... @@ -16483,7 +16519,6 @@ Compiling hnd_giao_2emem.F... Compiling hnd_giagnm.F... Compiling hnd_giaspd.F... -Compiling hnd_jkbcdf.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -16580,6 +16615,7 @@ 135 | 2 b00(ig,m )*gnm(ig,3,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... Compiling hnd_giahnd.F... @@ -16648,6 +16684,7 @@ Compiling zora_input.F... Compiling x2c_input.F... Compiling rel_oneld.F... +Compiling rel_oneld_cosmo.F... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ @@ -16656,7 +16693,6 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_oneld_cosmo.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ @@ -16739,6 +16775,9 @@ Compiling pdfded.F... Compiling tracd.F... Compiling cmergd.F... +Compiling densid.F... +Compiling densid_z.F... +Compiling oeigd.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -16747,9 +16786,8 @@ 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling densid.F... -Compiling densid_z.F... -Compiling oeigd.F... +Compiling shalfd.F... +Compiling trafsd.F... jacod.F:141:72: 141 | f(iebr) = tt*sx - f(iebr)*cx @@ -16760,8 +16798,6 @@ 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt | ^ note: 'tt' was declared here -Compiling shalfd.F... -Compiling trafsd.F... Compiling creded.F... Compiling square.F... Compiling tramad.F... @@ -16828,6 +16864,7 @@ 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling ga_orth_mos.F... scf_lindep.F:69:51: 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then @@ -16836,8 +16873,6 @@ 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ga_orth_mos.F... -Compiling schwarz_tidy.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -16854,6 +16889,7 @@ 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling schwarz_tidy.F... Compiling int2e_balance.F... Compiling vectors.F... Compiling scf_sym_scr.F... @@ -16861,8 +16897,6 @@ Compiling mull_pop.F... Compiling matrix_exp.F... Compiling scf_pstat.F... -Compiling schwarz_max.F... -Compiling movecs_proj.F... int_1e_ga.F:706:72: 706 | ocache=ocache_save @@ -16873,9 +16907,7 @@ 625 | logical ocache_save | ^ note: 'ocache_save' was declared here -Compiling movecs_rotate.F... -Compiling movecs_molden.F... -Compiling ao_fock_2e.F... +Compiling schwarz_max.F... int_1e_ga.F:423:72: 423 | ocache=ocache_save @@ -16886,7 +16918,19 @@ 208 | logical ocache_save | ^ note: 'ocache_save' was declared here +Compiling movecs_proj.F... +Compiling movecs_rotate.F... +Compiling movecs_molden.F... +Compiling ao_fock_2e.F... Compiling movecs_lock.F... +movecs_proj.F:181:32: + + 172 | call int_init(rtdb,2,basis_handles) + | 2 +...... + 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling fock_2e.F... mull_pop.F:162:44: @@ -16904,14 +16948,8 @@ 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -movecs_proj.F:181:32: - - 172 | call int_init(rtdb,2,basis_handles) - | 2 -...... - 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling fock_2e_et.F... +Compiling fock_2e_a.F... movecs_lock.F:77:26: 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) @@ -16928,6 +16966,7 @@ 111 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling print_aoints.F... fock_2e.F:111:55: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -16960,7 +16999,6 @@ 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling fock_2e_et.F... fock_2e.F:131:56: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -16969,8 +17007,6 @@ 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling fock_2e_a.F... -Compiling print_aoints.F... Compiling fock_2e_b.F... Compiling fock_upd_blk.F... Compiling fock_2e_cdf.F... @@ -16980,14 +17016,8 @@ Compiling rohf_nr_sol.F... Compiling rohf_wrap.F... Compiling rohf_canon.F... -rohf.F:135:14: - - 135 | $ int_mb(k_irs), nmo) - | 1 -...... - 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling rohf_k2cf.F... +Compiling rohf_precon.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -17084,7 +17114,65 @@ 341 | if (.not. ga_destroy(g_tmp2)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_k2cf.F... +Compiling rohf_shift.F... +Compiling rohf_step.F... +Compiling rohf_rotate.F... +rohf.F:135:14: + + 135 | $ int_mb(k_irs), nmo) + | 1 +...... + 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +rohf_canon.F:90:17: + + 79 | $ zero, g_movecs) + | 2 +...... + 90 | $ zero, g_tmp) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_canon.F:92:17: + + 79 | $ zero, g_movecs) + | 2 +...... + 92 | $ zero, crohf_g_fcv) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_canon.F:96:20: + + 79 | $ zero, g_movecs) + | 2 +...... + 96 | $ zero, g_tmp) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_canon.F:98:20: + + 79 | $ zero, g_movecs) + | 2 +...... + 98 | $ zero, crohf_g_fcp) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_canon.F:100:20: + + 79 | $ zero, g_movecs) + | 2 +...... + 100 | $ zero, g_tmp) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_canon.F:102:20: + + 79 | $ zero, g_movecs) + | 2 +...... + 102 | $ zero, crohf_g_fpv) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) @@ -17141,9 +17229,10 @@ 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_precon.F... -Compiling rohf_shift.F... -Compiling rohf_step.F... +Compiling scf_get_info.F... +Compiling rohf_hscale.F... +Compiling fock_2e_file.F... +Compiling rohf_hxx.F... rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -17152,59 +17241,6 @@ 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)). -rohf_canon.F:90:17: - - 79 | $ zero, g_movecs) - | 2 -...... - 90 | $ zero, g_tmp) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_canon.F:92:17: - - 79 | $ zero, g_movecs) - | 2 -...... - 92 | $ zero, crohf_g_fcv) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_canon.F:96:20: - - 79 | $ zero, g_movecs) - | 2 -...... - 96 | $ zero, g_tmp) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_canon.F:98:20: - - 79 | $ zero, g_movecs) - | 2 -...... - 98 | $ zero, crohf_g_fcp) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_canon.F:100:20: - - 79 | $ zero, g_movecs) - | 2 -...... - 100 | $ zero, g_tmp) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_canon.F:102:20: - - 79 | $ zero, g_movecs) - | 2 -...... - 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_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... @@ -17242,6 +17278,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rohf_h2e.F... +Compiling rohf_hessv2.F... scf_movecs.F:94:40: 16 | $ g_movecs)) @@ -17250,7 +17287,6 @@ 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_hessv2.F... Compiling rohf_dens.F... Compiling movecs_phase.F... Compiling riscf_fock.F... @@ -17264,6 +17300,8 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling riscf_init.F... Compiling riscf_list.F... +Compiling riscf_tidy.F... +Compiling riscf_trans.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -17352,6 +17390,7 @@ 532 | $ 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 do_riscf.F... rohf_hessv2.F:533:17: 290 | $ g_movec, 1, nclosed, 1, nbf, @@ -17376,15 +17415,9 @@ 552 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling riscf_tidy.F... -Compiling riscf_trans.F... -Compiling do_riscf.F... Compiling riscf_dovecs.F... -riscf_list.F:101:40: - - 101 | logical function riscf_del_3c_ints (handle) - | ^ -Warning: '__result_riscf_del_3c_ints' may be used uninitialized [-Wmaybe-uninitialized] +Compiling rohf_scat.F... +Compiling uhf.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -17393,13 +17426,14 @@ 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 rohf_scat.F... -Compiling uhf.F... +riscf_list.F:101:40: + + 101 | logical function riscf_del_3c_ints (handle) + | ^ +Warning: '__result_riscf_del_3c_ints' may be used uninitialized [-Wmaybe-uninitialized] Compiling uhf_hessv.F... Compiling fock_2e_rep.F... Compiling uhf_hessv2.F... -Compiling print_integ_list.F... -Compiling print_1eints.F... rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -17440,8 +17474,9 @@ 279 | & ga_create_atom_blocked(geom, all_bas_han, 'rohf: cdens') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling print_integ_list.F... +Compiling print_1eints.F... Compiling riscf_square.F... -Compiling riscf_io.F... riscf_square.F:75:57: 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) @@ -17450,6 +17485,12 @@ 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 riscf_io.F... +Compiling movecs_pr_anal.F... +Compiling rohf_lagr.F... +Compiling rohf_diis.F... +Compiling rhf_fock.F... +Compiling multipole.F... vectors.F:997:72: 997 | end @@ -17460,11 +17501,6 @@ 873 | logical function movecs_converged(rtdb, basis, scftype, filename) | ^ note: '__result_movecs_converged' was declared here -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_diis.F:164:23: @@ -17490,7 +17526,6 @@ Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) Compiling localize.F... Compiling int_dip_ga.F... -Compiling fock_xc.F... movecs_frag.F:84:63: 56 | $ call errquit('movecs_fragment: no fragment info?',0, @@ -17499,14 +17534,69 @@ 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling fock_xc.F... Compiling fock_j_fit.F... +fock_xc.F:117:54: + + 103 | & calc_type)) then + | 2 +...... + 117 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +fock_xc.F:194:28: + + 194 | = dft_npatch(g_dens,i,nbf_ao,geom,ao_bas_han) + | 1 +Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) +fock_xc.F:205:44: + + 205 | int_mb(igxcd+i-1)=dft_npatch(g_dens,i+nfock_xc-1, + | 1 +Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) +fock_xc.F:359:33: + + 359 | call nga_copy_patch('N',g_xc,alo,ahi, + | 1 +...... + 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_xc.F:360:12: + + 360 | & g_xc,blo,bhi) + | 1 +...... + 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_xc.F:366:33: + + 366 | call nga_copy_patch('N',g_xc,alo,ahi, + | 1 +...... + 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_xc.F:367:12: + + 367 | & g_xc,blo,bhi) + | 1 +...... + 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rohf_jkfac.F... +Compiling uhf_jkfac.F... +Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... fock_j_fit.F:17:45: 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) | 1 Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) -Compiling uhf_jkfac.F... +Compiling ga_get2eri.F... +Compiling scf_frozemb.F... uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -17515,6 +17605,14 @@ 2010 | call movecs_fix_phase(g_u) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +fock_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) uhf.F:1696:11: 361 | if (.not.rtdb_get(rtdb, 'scf:noscf', mt_log, 1, noscf)) @@ -17523,6 +17621,7 @@ 1696 | $ max_precond_sub)) max_precond_sub = 10 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling print_integrals.F... uhf.F:813:23: 397 | call ga_print(g_movecs) @@ -17531,6 +17630,46 @@ 813 | call ga_print(g_a_dens) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +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) uhf.F:814:23: 397 | call ga_print(g_movecs) @@ -17579,6 +17718,7 @@ 1229 | call ga_print(cuhf_g_falpha) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling rohf_hessv2_ext.F... uhf.F:1230:23: 397 | call ga_print(g_movecs) @@ -17595,109 +17735,60 @@ 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 rohf_hessv3.F... -Compiling fock_2e_cam.F... -fock_xc.F:117:54: +Compiling rohf_hessv3_ext.F... +rohf_hessv3.F:862:54: - 103 | & calc_type)) then - | 2 + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 ...... - 117 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) + 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -fock_xc.F:194:28: - - 194 | = dft_npatch(g_dens,i,nbf_ao,geom,ao_bas_han) - | 1 -Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) -fock_xc.F:205:44: - - 205 | int_mb(igxcd+i-1)=dft_npatch(g_dens,i+nfock_xc-1, - | 1 -Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) -fock_xc.F:359:33: - - 359 | call nga_copy_patch('N',g_xc,alo,ahi, - | 1 -...... - 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_xc.F:360:12: - - 360 | & g_xc,blo,bhi) - | 1 -...... - 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_xc.F:366:33: - - 366 | call nga_copy_patch('N',g_xc,alo,ahi, - | 1 -...... - 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_xc.F:367:12: - - 367 | & g_xc,blo,bhi) - | 1 -...... - 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ga_get2eri.F... -Compiling scf_frozemb.F... -fock_2e_cam.F:118:49: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:863:54: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 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: + 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: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 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: + 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: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 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: + 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: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 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: + 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: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 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: + 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: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling print_integrals.F... + 69 | $ pflg, g_movecs, oskel, noskew, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -17776,66 +17867,10 @@ 867 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:862:54: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:863:54: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:882:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 882 | & g_tmp2,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:883:56: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:888:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 888 | & g_tmp3,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:890:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 890 | & g_dpv,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:69:17: - - 69 | $ pflg, g_movecs, oskel, noskew, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -Compiling rohf_hessv2_ext.F... -Compiling rohf_hessv3_ext.F... Compiling uhf_hessv2_ext.F... Compiling uhf_precond_ext.F... Compiling scf_dump_evp_input.F... Compiling cosmo_fock.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' rohf_hessv2_ext.F:102:72: 102 | chunk(1) = dims(1) @@ -17846,7 +17881,7 @@ 53 | integer dims(3),chunk(3), | ^ note: 'dims' declared here -Making all in fast +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' scf_dump_evp_input.F:74:72: 74 | & action="write",status="replace") @@ -17857,6 +17892,7 @@ 18 | integer :: funit | ^ note: 'funit' declared here +Making all in fast make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' rohf_hessv3_ext.F:88:11: @@ -17888,17 +17924,39 @@ 3758 | & dims(3),chunk(3) | ^ note: 'dims' declared here +uhf_hessv2_ext.F:2458:72: + + 2458 | chunk(1) = dims(1) + | ^ +Warning: 'dims' is used uninitialized [-Wuninitialized] +uhf_hessv2_ext.F:2418:21: + + 2418 | & dims(3),chunk(3) + | ^ +note: 'dims' declared here Compiling fock_2e_task.F... Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' Compiling fock_labscal.F... -Compiling fock_scale.F... Compiling fock_2e_c.F... +Compiling fock_scale.F... Compiling fock_densc.F... Compiling schwarz_atom.F... Compiling comp4_ext.F... Compiling schwarz_sh.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' +Compiling int2e_file.F... +Compiling ao_replicated.F... +uhf_hessv2_ext.F:343:72: + + 343 | chunk(1) = dims(1) + | ^ +Warning: 'dims' is used uninitialized [-Wuninitialized] +uhf_hessv2_ext.F:303:21: + + 303 | & dims(3),chunk(3) + | ^ +note: 'dims' declared here fock_2e_lab.F:1609:46: 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, @@ -17919,28 +17977,6 @@ 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) -uhf_hessv2_ext.F:2458:72: - - 2458 | chunk(1) = dims(1) - | ^ -Warning: 'dims' is used uninitialized [-Wuninitialized] -uhf_hessv2_ext.F:2418:21: - - 2418 | & dims(3),chunk(3) - | ^ -note: 'dims' declared here -Compiling int2e_file.F... -Compiling ao_replicated.F... -uhf_hessv2_ext.F:343:72: - - 343 | chunk(1) = dims(1) - | ^ -Warning: 'dims' is used uninitialized [-Wuninitialized] -uhf_hessv2_ext.F:303:21: - - 303 | & dims(3),chunk(3) - | ^ -note: 'dims' declared here ao_replicated.F:988:72: 988 | do i = ilo, ihi @@ -17963,8 +17999,8 @@ note: 'ihi' declared here Compiling xlm_poles.F... Compiling cheby.F... -Compiling anlfit.F... Compiling fastj.F... +Compiling anlfit.F... Compiling cart_trans.F... Compiling gauleg.f... Compiling solver.F... @@ -17972,6 +18008,7 @@ Compiling pot_shell.F... Compiling fastj_direct.F... Compiling fastj_range.f... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' solver.F:1030:15: 1029 | do j = 0,lmax @@ -17979,16 +18016,6 @@ 1030 | yp(j,i) = yy | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -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 solver.F:1031:15: 1029 | do j = 0,lmax @@ -18023,6 +18050,8 @@ 999 | n4=n5 | ^ note: 'n5' was declared here +Compiling potential.F... +Compiling sint.F... fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -18039,18 +18068,16 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -anlfit.F:615:72: +sint.F:146:72: - 615 | D(1)=PTWO - | ^ -Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] -anlfit.F:598:42: + 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) +sint.F:25:72: - 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) - | ^ -note: 'ptwo' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' -Compiling potential.F... + 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -18067,17 +18094,26 @@ 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling sint.F... -sint.F:146:72: +anlfit.F:615:72: - 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) -sint.F:25:72: + 615 | D(1)=PTWO + | ^ +Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] +anlfit.F:598:42: - 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) + 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) + | ^ +note: 'ptwo' was declared here +anlfit.F:615:72: + + 615 | D(1)=PTWO + | ^ +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 @@ -18220,8 +18256,8 @@ Compiling grad_force.F... Compiling grad1.F... Compiling scf_gradient.F... -Compiling grad_inp.F... Compiling grad_dens.F... +Compiling grad_inp.F... Compiling ga_reorder.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gradients' grad_inp.F:45:62: @@ -18240,8 +18276,8 @@ 252 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling grad2.F... Compiling grad_getdens.F... +Compiling grad2.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gradients' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gradients' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libgradients.lock @@ -18255,8 +18291,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/moints' Compiling atwtest.F... Compiling direct_mp2.F... -Compiling moints_1e.F... Compiling mointdriver.F... +Compiling moints_1e.F... Compiling moints_dbg.F... Compiling moints_gsh1.F... Compiling moints_mem.F... @@ -18273,15 +18309,6 @@ 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/moints' -mointdriver.F:96:28: - - 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) - | 2 -...... - 96 | $ 1, odisk)) odisk = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). moints_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -18314,6 +18341,15 @@ 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)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/moints' sifs1.F:1371:13: 911 | & fcore, ibitv, ierr ) @@ -18542,29 +18578,10 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/input_dft' Compiling dft_inpana.F... Compiling dft_rdinput.F... -Compiling tol_inp.F... Compiling dft_input.F... +Compiling tol_inp.F... Compiling grid_inp.F... Compiling xc_inp.F... -Compiling conv_inp.F... -Compiling cdft_inp.F... -Compiling occup_input.F... -cdft_inp.F:71:54: - - 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) - | 2 -...... - 71 | if (.not. rtdb_get(rtdb,'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cdft_inp.F:89:53: - - 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_conv)) - | 2 -...... - 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)) @@ -18573,30 +18590,6 @@ 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)) - | 2 -...... - 191 | if (.not. rtdb_put(rtdb, 'dft:ncydp', mt_int, 1, ncydp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -conv_inp.F:391:61: - - 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) - | 2 -...... - 391 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -conv_inp.F:407:61: - - 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) - | 2 -...... - 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_inp.F:144:60: 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) @@ -18605,22 +18598,7 @@ 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)) - | 2 - 195 | & call errquit(pname//'rtdb_put failed', 1201, RTDB_ERR) - 196 | if (.not. rtdb_put(rtdb,'focc:occup',mt_int,2,nfocc_in)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -occup_input.F:199:23: - - 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) - | 2 -...... - 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)). +Compiling conv_inp.F... dft_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) @@ -18677,6 +18655,56 @@ 928 | if (.not.rtdb_put(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cdft_inp.F... +Compiling occup_input.F... +dft_rdinput.F:99:52: + + 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 99 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, rcharge))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_rdinput.F:209:23: + + 110 | & mt_log, 1, nodamping)) + | 2 +...... + 209 | & mt_int, 1, iterations)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +conv_inp.F:191:55: + + 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) + | 2 +...... + 191 | if (.not. rtdb_put(rtdb, 'dft:ncydp', mt_int, 1, ncydp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +cdft_inp.F:71:54: + + 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) + | 2 +...... + 71 | if (.not. rtdb_get(rtdb,'dft:ipop', mt_int, 1, ipop)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +conv_inp.F:391:61: + + 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) + | 2 +...... + 391 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +conv_inp.F:407:61: + + 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) + | 2 +...... + 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_inpana.F:1093:28: 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) @@ -18693,22 +18721,30 @@ 1114 | if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_rdinput.F:99:52: +cdft_inp.F:89:53: - 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 + 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_conv)) + | 2 ...... - 99 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, rcharge))then + 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)). +occup_input.F:196:52: + + 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) + | 2 + 195 | & call errquit(pname//'rtdb_put failed', 1201, RTDB_ERR) + 196 | if (.not. rtdb_put(rtdb,'focc:occup',mt_int,2,nfocc_in)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_rdinput.F:209:23: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +occup_input.F:199:23: - 110 | & mt_log, 1, nodamping)) - | 2 + 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) + | 2 ...... - 209 | & mt_int, 1, iterations)) + 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). xc_inp.F:4094:55: 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) @@ -18729,15 +18765,18 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft' Compiling dft_swapab.F... Compiling dft_main0d.F... -Compiling dft_scf.F... Compiling print_irrep_occp.F... +Compiling dft_scf.F... Compiling dft_fockbld.F... Compiling dft_scfutil.F... Compiling dft_symbr.F... Compiling dft_pstat.F... -Compiling fukui.F... Compiling dft_canorg.F... +Compiling fukui.F... +Compiling dft_dump_info.F... Compiling dft_diagn.F... +Compiling dft_fant.F... +Compiling dft_printinfo.F... dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -18786,9 +18825,36 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_dump_info.F... -Compiling dft_fant.F... -Compiling dft_printinfo.F... +Compiling dft_fock_efield.F... +dft_main0d.F:118:59: + + 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) + | 2 +...... + 118 | if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, .false.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +dft_main0d.F:140:50: + + 134 | if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb)) + | 2 +...... + 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dft_scfutil.F:109:72: + + 109 | & 1, 1, nbf_ao, 1, 1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +dft_scfutil.F:153:58: + + 151 | & frac_occ )) frac_occ=.false. + | 2 + 152 | c + 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dft_fockbld.F:207:72: 207 | & time2_ke-time1_ke @@ -18829,36 +18895,11 @@ 82 | double precision time1_pot,time2_pot | ^ note: 'time2_pot' was declared here -dft_main0d.F:118:59: - - 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) - | 2 -...... - 118 | if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, .false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_main0d.F:140:50: - - 134 | if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb)) - | 2 -...... - 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_scfutil.F:109:72: +dft_fock_efield.F:95:72: - 109 | & 1, 1, nbf_ao, 1, 1) + 95 | $ call errquit (pname//"invalid negative exp_cutoff") | 1 -Warning: More actual than formal arguments in procedure call at (1) -dft_scfutil.F:153:58: - - 151 | & frac_occ )) frac_occ=.false. - | 2 - 152 | c - 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling dft_fock_efield.F... +Warning: Missing actual argument for argument '_formal_7' at (1) dft_canorg.F:221:53: 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. @@ -18869,16 +18910,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling dft_frac_mo.F... Compiling dft_nwmolden.F... -dft_diagn.F:172:72: - - 172 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 - | ^ -Warning: 'time1' may be used uninitialized [-Wmaybe-uninitialized] -dft_diagn.F:53:28: - - 53 | double precision time1,time2 - | ^ -note: 'time1' was declared here 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) @@ -18887,6 +18918,17 @@ 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling dft_spinflip.F... +Compiling dft_quickguess.F... +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)). +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft' dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -18983,6 +19025,11 @@ 2444 | if (.not. rtdb_get(rtdb,'dft:owstart',mt_int,2,owstart)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_diagn.F:172:72: + + 172 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 + | ^ +Warning: 'time1' may be used uninitialized [-Wmaybe-uninitialized] dft_scf.F:2446:51: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -18991,22 +19038,11 @@ 2446 | if (.not. rtdb_get(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_fock_efield.F:95:72: - - 95 | $ call errquit (pname//"invalid negative exp_cutoff") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling dft_spinflip.F... -Compiling dft_quickguess.F... -dft_nwmolden.F:98:30: +dft_diagn.F:53:28: - 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)). -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft' + 53 | double precision time1,time2 + | ^ +note: 'time1' was declared here dft_canorg.F:468:72: 468 | dft_nonzvecs=max(noc,dft_nonzvecs) @@ -19098,8 +19134,6 @@ Compiling dft_cscf.F... Compiling dft_cg_answer.F... Compiling dft_cg_info.F... -Compiling dft_cg_guess.F... -Compiling dft_cg_solve.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -19108,22 +19142,11 @@ 39 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling dft_cg_guess.F... +Compiling dft_cg_solve.F... Compiling dft_get_conv_info.F... Compiling dft_roks_energy.F... Compiling dft_roks_fock.F... -Compiling dft_roks_hessv_2e.F... -Compiling dft_roks_hessv.F... -Compiling dft_roks_hessv_xx.F... -Compiling dft_roks_nr_solve.F... -dft_cg_solve.F:120:11: - - 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. - | 2 -...... - 120 | & ssmear))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling dft_roks_search_precond.F... dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -19148,6 +19171,9 @@ 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling dft_roks_hessv_2e.F... +Compiling dft_roks_hessv.F... +Compiling dft_roks_hessv_xx.F... dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -19156,7 +19182,6 @@ 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling dft_roks_step_energy.F... dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then @@ -19165,7 +19190,55 @@ 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)). -Compiling dft_uks_energy.F... +Compiling dft_roks_nr_solve.F... +dft_cg_solve.F:120:11: + + 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. + | 2 +...... + 120 | & ssmear))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_roks_hessv_2e.F:265:72: + + 265 | & time2_2e-time1_2e + | ^ +Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_hessv_2e.F:38:31: + + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^ +note: 'time1_2e' was declared here +dft_roks_hessv_2e.F:265:72: + + 265 | & time2_2e-time1_2e + | ^ +Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_hessv_2e.F:38:41: + + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^ +note: 'time2_2e' was declared here +dft_roks_hessv_2e.F:371:72: + + 371 | & time2_xc-time1_xc + | ^ +Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_hessv_2e.F:38:51: + + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^ +note: 'time1_xc' was declared here +dft_roks_hessv_2e.F:371:72: + + 371 | & time2_xc-time1_xc + | ^ +Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_hessv_2e.F:38:61: + + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^ +note: 'time2_xc' was declared here dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -19174,6 +19247,7 @@ 384 | 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 dft_roks_search_precond.F... dft_roks_fock.F:384:46: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -19206,9 +19280,10 @@ 450 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling dft_roks_step_energy.F... +Compiling dft_uks_energy.F... Compiling dft_uks_hessv_2e.F... Compiling dft_uks_hessv.F... -Compiling dft_uks_nr_solve.F... dft_roks_fock.F:435:72: 435 | & time2_2e-time1_2e @@ -19249,48 +19324,28 @@ 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_xc' was declared here -Compiling dft_uks_search_precond.F... -dft_roks_hessv_2e.F:265:72: - - 265 | & time2_2e-time1_2e - | ^ -Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:31: - - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^ -note: 'time1_2e' was declared here -dft_roks_hessv_2e.F:265:72: - - 265 | & time2_2e-time1_2e - | ^ -Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:41: - - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^ -note: 'time2_2e' was declared here -dft_roks_hessv_2e.F:371:72: +dft_roks_nr_solve.F:292:72: - 371 | & time2_xc-time1_xc + 292 | & time2_rot-time1_rot | ^ -Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:51: +Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_nr_solve.F:58:32: - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^ -note: 'time1_xc' was declared here -dft_roks_hessv_2e.F:371:72: + 58 | double precision time1_rot, time2_rot + | ^ +note: 'time1_rot' was declared here +dft_roks_nr_solve.F:292:72: - 371 | & time2_xc-time1_xc + 292 | & time2_rot-time1_rot | ^ -Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:61: +Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_nr_solve.F:58:43: - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^ -note: 'time2_xc' was declared here -Compiling dft_uks_step_energy.F... + 58 | double precision time1_rot, time2_rot + | ^ +note: 'time2_rot' was declared here +Compiling dft_uks_nr_solve.F... +Compiling dft_uks_search_precond.F... dft_uks_energy.F:331:49: 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then @@ -19299,6 +19354,7 @@ 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling dft_uks_step_energy.F... dft_uks_hessv_2e.F:204:72: 204 | & time2_2e-time1_2e @@ -19339,46 +19395,6 @@ 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_xc' was declared here -dft_roks_nr_solve.F:292:72: - - 292 | & time2_rot-time1_rot - | ^ -Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_nr_solve.F:58:32: - - 58 | double precision time1_rot, time2_rot - | ^ -note: 'time1_rot' was declared here -dft_roks_nr_solve.F:292:72: - - 292 | & time2_rot-time1_rot - | ^ -Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_nr_solve.F:58:43: - - 58 | double precision time1_rot, time2_rot - | ^ -note: 'time2_rot' was declared here -dft_uks_nr_solve.F:199:72: - - 199 | & time2_rot-time1_rot - | ^ -Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_nr_solve.F:46:32: - - 46 | double precision time1_rot, time2_rot - | ^ -note: 'time1_rot' was declared here -dft_uks_nr_solve.F:199:72: - - 199 | & time2_rot-time1_rot - | ^ -Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_nr_solve.F:46:43: - - 46 | double precision time1_rot, time2_rot - | ^ -note: 'time2_rot' was declared here dft_uks_energy.F:251:72: 251 | & time2_2e-time1_2e @@ -19419,6 +19435,26 @@ 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_xc' was declared here +dft_uks_nr_solve.F:199:72: + + 199 | & time2_rot-time1_rot + | ^ +Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_nr_solve.F:46:32: + + 46 | double precision time1_rot, time2_rot + | ^ +note: 'time1_rot' was declared here +dft_uks_nr_solve.F:199:72: + + 199 | & time2_rot-time1_rot + | ^ +Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_nr_solve.F:46:43: + + 46 | double precision time1_rot, time2_rot + | ^ +note: 'time2_rot' was declared here make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft_cg' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.a dft_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o @@ -19428,27 +19464,15 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft_cg' Making all in so_dft make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/so_dft' -Compiling dft_densmso.F... Compiling dft_scf_so.F... +Compiling dft_densmso.F... Compiling dft_mxovlso.F... Compiling grad_force_so.F... Compiling dft_gradients_so.F... -Compiling grad_dens_so.F... Compiling vectors_so.F... +Compiling grad_dens_so.F... Compiling grad1_so.F... Compiling diis_driver_so.F... -Compiling diis_bsolve_so.F... -Compiling diis_bld12_so.F... -Compiling diis_core_so.F... -grad_force_so.F:269:63: - - 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 268 | $ ocdfit = .false. - 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling diis_hamwgt_so.F... dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -19457,6 +19481,7 @@ 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)). +Compiling diis_bsolve_so.F... dft_scf_so.F:707:60: 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) @@ -19497,7 +19522,8 @@ 2340 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling diis_refvec_so.F... +Compiling diis_bld12_so.F... +Compiling diis_core_so.F... dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) @@ -19514,8 +19540,19 @@ 526 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +grad_force_so.F:269:63: + + 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 2 + 268 | $ ocdfit = .false. + 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling diis_hamwgt_so.F... +Compiling diis_refvec_so.F... Compiling movecs_anal_so.F... Compiling getv_coul.F... +Compiling getv_exch0.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -19524,6 +19561,7 @@ 29 | call ga_get(g_err(1),1,i-1,i,i,colre,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling getv_exchX.F... diis_refvec_so.F:30:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -19580,8 +19618,6 @@ 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling getv_exch0.F... -Compiling getv_exchX.F... Compiling getv_exchY.F... Compiling getv_exchZ.F... Compiling getv_dftxc.F... @@ -19593,6 +19629,7 @@ 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling sym_mo_adapt_so.F... movecs_anal_so.F:464:56: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -19601,12 +19638,27 @@ 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling sym_mo_adapt_so.F... Compiling sym_char_tab_so.F... Compiling scf_sym_adap_so.F... Compiling sym_mo_ap_op_so.F... Compiling sym_op_clsfy_so.F... Compiling ga_orth_mos_so.F... +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) sym_mo_adapt_so.F:436:30: 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -19616,11 +19668,23 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling ga_orthog_so.F... Compiling sym_op_cname_so.F... +dft_scf_so.F:1759:72: + + 1759 | ihigh = nfilled + nmo_fon + nmo_fon2 + | ^ +Warning: 'nfilled' may be used uninitialized [-Wmaybe-uninitialized] +dft_scf_so.F:60:21: + + 60 | integer nfilled, ilow, ihigh + | ^ +note: 'nfilled' was declared here +Compiling grad_dens_so2.F... sym_mo_adapt_so.F:343:18: 343 | if(i1 .eq. pair)i1 = i2 | ^ Warning: 'pair' may be used uninitialized [-Wmaybe-uninitialized] +Compiling dft_scf_utils_so.F... sym_mo_adapt_so.F:43:53: 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair @@ -19636,34 +19700,6 @@ 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair | ^ note: 'i2' was declared here -dft_scf_so.F:1759:72: - - 1759 | ihigh = nfilled + nmo_fon + nmo_fon2 - | ^ -Warning: 'nfilled' may be used uninitialized [-Wmaybe-uninitialized] -dft_scf_so.F:60:21: - - 60 | integer nfilled, ilow, ihigh - | ^ -note: 'nfilled' was declared here -Compiling grad_dens_so2.F... -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) -Compiling dft_scf_utils_so.F... Compiling dft_frac_mo_so.F... Compiling xc_exso.F... Compiling getv_coul_cd.F... @@ -19707,8 +19743,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/coulomb' Compiling dft_3cincor.F... Compiling dft_mem3c.F... -Compiling dft_fitvc.F... Compiling dft_fitcd.F... +Compiling dft_fitvc.F... Compiling dft_genspm.F... Compiling dft_get2eri.F... Compiling dft_getspm.F... @@ -19875,6 +19911,7 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'lfac' was declared here +Compiling xc_gill96.F... xc_pbe96.F:1423:13: 1423 | if (nlfac) then @@ -19885,12 +19922,10 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here -Compiling xc_gill96.F... Compiling xc_xmpw91.F... Compiling xc_xpkzb99.F... Compiling xc_cpkzb99.F... Compiling xc_cMpbe96.F... -Compiling xc_xtpss03.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -19931,6 +19966,7 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here +Compiling xc_xtpss03.F... Compiling xc_ctpss03.F... Compiling xc_oep.F... Compiling xc_sic_pert.F... @@ -19941,12 +19977,13 @@ Compiling xc_atomblock.F... Compiling xc_replicated.F... Compiling xc_ft97.F... -Compiling xc_cs00.F... Compiling xc_lb94.F... +Compiling xc_cs00.F... Compiling xc_op.F... Compiling xc_kop.F... Compiling xc_bc95.F... Compiling xc_xm05.F... +Compiling xc_cm05.F... xc_pbe96.F:1420:72: 1420 | Ec = Ec+nepsc*qwght(n)*fac @@ -20032,7 +20069,6 @@ 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 | ^ note: 'd2fatnumdtda' was declared here -Compiling xc_cm05.F... Compiling xc_xpw6.F... Compiling xc_xvs98.F... Compiling xc_cvs98.F... @@ -20187,7 +20223,6 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss4' was declared here -Compiling xc_cm06.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -20228,6 +20263,7 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp4' was declared here +Compiling xc_cm06.F... Compiling xc_spbe96.F... Compiling xc_kt1.F... Compiling xc_ssbD_1.F... @@ -20331,7 +20367,6 @@ Compiling xc_xmn15.F... Compiling xc_csogga.F... Compiling xc_cm11.F... -Compiling steric_energy.F... xc_csogga.F:65:31: 65 | double precision CcA(0:5),CcB(0:5) @@ -20350,6 +20385,7 @@ xc_csogga.F:65:40: Warning: 'ccb[3]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:40: Warning: 'ccb[4]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:40: Warning: 'ccb[5]' may be used uninitialized [-Wmaybe-uninitialized] +Compiling steric_energy.F... Compiling xc_3rd_deriv.F... Compiling xc_xpw86.F... Compiling xc_xb86b.F... @@ -20358,6 +20394,8 @@ Compiling ts_tf.F... Compiling ts_vw.F... Compiling xc_xn12.F... +Compiling xc_xscan.F... +Compiling xc_cscan.F... xc_xdm.F:29:56: 25 | & lxdm)) lxdm = 0 @@ -20366,7 +20404,7 @@ 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling xc_xscan.F... +Compiling xc_xscanl.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -20482,11 +20520,7 @@ 211 | CC33 = -2.41834D+00 | ^ Warning: 'cc33' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_cscan.F... -Compiling xc_xscanl.F... Compiling xc_cscanl.F... -Compiling ts_pc.F... -Compiling xc_xncap.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -20642,6 +20676,9 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here +Compiling ts_pc.F... +Compiling xc_xncap.F... +Compiling xc_xr2scan.F... xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) @@ -20702,7 +20739,6 @@ 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^ note: 'dalphadt' was declared here -Compiling xc_xr2scan.F... Compiling xc_xr2scanl.F... xc_cscanl.F:359:72: @@ -20732,8 +20768,8 @@ Compiling xc_cr2scan.F... Compiling xc_cr2scanl.F... Compiling xc_hcth_extra.F... -Compiling xc_tabcd_adft.F... Compiling xc_rhogen_adft.F... +Compiling xc_tabcd_adft.F... Compiling xc_vdw_main.F... Compiling xc_vdw_util.F... xc_vdw_main.F:516:53: @@ -20791,27 +20827,6 @@ Compiling dft_utilmap.F... Compiling dft_genutils.F... Compiling dft_cholinv.F... -dft_frozemb_fde.F:238:20: - - 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then - | 2 -...... - 238 | & mt_dbl,1,tol2e_sleazy)) tol2e_sleazy = 1.d-4 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_frozemb_fde.F:360:41: - - 360 | call grid_quadv0_fde(rtdb, g_dens, g_electronic_fde, - | 1 -Warning: Rank mismatch in argument 'g_vxc' at (1) (rank-1 and scalar) -dft_frozemb_fde.F:492:31: - - 202 | call dfill(nbf_fde, 0.0d0, dbl_mb(k_svals), 1) - | 2 -...... - 492 | call dfill(mbf_ao*mbf_ao,0,dbl_mb(k_fock_fde),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_genutils.F:45:72: 45 | $ call errquit (pname//"n1 must equal n2") @@ -20838,6 +20853,27 @@ 134 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +dft_frozemb_fde.F:238:20: + + 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then + | 2 +...... + 238 | & mt_dbl,1,tol2e_sleazy)) tol2e_sleazy = 1.d-4 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_frozemb_fde.F:360:41: + + 360 | call grid_quadv0_fde(rtdb, g_dens, g_electronic_fde, + | 1 +Warning: Rank mismatch in argument 'g_vxc' at (1) (rank-1 and scalar) +dft_frozemb_fde.F:492:31: + + 202 | call dfill(nbf_fde, 0.0d0, dbl_mb(k_svals), 1) + | 2 +...... + 492 | call dfill(mbf_ao*mbf_ao,0,dbl_mb(k_fock_fde),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_utilmap.F:125:72: 125 | A (get_lo(3).le.get_hi(3)) @@ -20890,11 +20926,43 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling grid_memory.F... Compiling grid_update_rtdb.F... +grid_invariant.F:235:19: + + 151 | call ycopy(9,0d0,0,qrot, 1) + | 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_list.F:143:25: 143 | if (r.lt.r1) then | ^ Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] +grid_update_rtdb.F:33:66: + + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 +...... + 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_update_rtdb.F:36:66: + + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 +...... + 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_list.F:32:28: 32 | double precision r, r1, r2, r3, @@ -20930,22 +20998,8 @@ 33 | & r4, RR, q1 | ^ note: 'r4' was declared here -grid_acc_def.F:336:57: - - 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_acc_def.F:598:56: - - 420 | & job_grid_acc)) - | 2 -...... - 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling grid_tasks.F... +Compiling grid_gen_pts.F... grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -20970,43 +21024,29 @@ 116 | call ga_dgop(msg_igop_tru6,minexp,ncenters,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grid_tasks.F... -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_update_rtdb.F:33:66: +grid_acc_def.F:336:57: - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 + 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 ...... - 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grid_gen_pts.F... -grid_update_rtdb.F:36:66: + 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_acc_def.F:598:56: - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 + 420 | & job_grid_acc)) + | 2 ...... - 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling grid_setspac.F... Compiling grid_neighb.F... Compiling grid_cleanup.F... +Compiling grid_gaussq.F... +Compiling grid_finpts.F... +Compiling grid_init.F... +Compiling grid_loop.F... grid_checks.F:66:72: 66 | iangquad=iag_old @@ -21017,13 +21057,8 @@ 31 | , k_iscr,l_iscr,k_rq,l_rq,iag_old | ^ note: 'iag_old' was declared here -Compiling grid_gaussq.F... -Compiling grid_finpts.F... -Compiling grid_init.F... -Compiling grid_loop.F... Compiling grid_xcfit.F... Compiling dftg_loop.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' grid_init.F:83:22: 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) @@ -21032,6 +21067,7 @@ 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' Compiling grid_pscreen.F... Compiling grid_sphere.F... Compiling grid_ssw.F... @@ -21044,14 +21080,7 @@ Compiling grid_utils.F... Compiling grid_sympts.F... Compiling grid_qpts.F... -grid_sympts.F:146:17: - - 146 | , log10((abs(wsum-1d0))), UNKNOWN_ERR) - | 1 -...... - 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling grid_quadv0.F... grid_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 @@ -21062,8 +21091,15 @@ 36 | double precision ass,distnc,distnn,wsum | ^ note: 'ass' was declared here -Compiling grid_quadv0.F... Compiling grid_quadv0a.F... +grid_sympts.F:146:17: + + 146 | , log10((abs(wsum-1d0))), UNKNOWN_ERR) + | 1 +...... + 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling grid_quadv0b.F... Compiling grid_quadvc.F... Compiling grid_file.F... @@ -21097,6 +21133,14 @@ 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) @@ -21161,14 +21205,6 @@ 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 @@ -21179,6 +21215,16 @@ 63 | logical oprint_qbecke | ^ note: 'oprint_qbecke' was declared here +grid_quadv0b.F:467:72: + + 467 | & ttau_fde, kske, do_xdm) + | ^ +Warning: 'ilap_fde' may be used uninitialized [-Wmaybe-uninitialized] +grid_quadv0b.F:92:32: + + 92 | integer llap_fde, ilap_fde + | ^ +note: 'ilap_fde' was declared here grid_quadv0.F:819:72: 819 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) @@ -21249,16 +21295,6 @@ 149 | integer ixyz_fde, lxyz_fde | ^ note: 'ixyz_fde' declared here -grid_quadv0b.F:467:72: - - 467 | & ttau_fde, kske, do_xdm) - | ^ -Warning: 'ilap_fde' may be used uninitialized [-Wmaybe-uninitialized] -grid_quadv0b.F:92:32: - - 92 | integer llap_fde, ilap_fde - | ^ -note: 'ilap_fde' was declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -21278,22 +21314,6 @@ Compiling dftg_gridpart.F... Compiling dftg_gridv0a.F... Compiling dftg_gridv0.F... -Compiling dftg_gridv0b.F... -Compiling dftg_griddo.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/dftgrad' -dftg_gridv0a.F:147:56: - - 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) - | 2 -...... - 147 | if (.not. rtdb_get(rtdb, 'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dftg_gridv0a.F:162:72: - - 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) dftg_getxc.F:218:72: 218 | tol_rho = tol_rho_scf @@ -21304,6 +21324,9 @@ 50 | double precision tol_rho_scf ! store scf tol_rho before hack | ^ note: 'tol_rho_scf' was declared here +Compiling dftg_gridv0b.F... +Compiling dftg_griddo.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/dftgrad' dft_gradients.F:544:52: 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) @@ -21336,6 +21359,19 @@ 657 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dftg_gridv0a.F:147:56: + + 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) + | 2 +...... + 147 | if (.not. rtdb_get(rtdb, 'dft:ipop', mt_int, 1, ipop)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +dftg_gridv0a.F:162:72: + + 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) dftg_gridv0.F:195:9: 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) @@ -21377,9 +21413,6 @@ Compiling j_nucder_gen.F... Compiling dftg_beckew.F... Compiling dftg_wderiv.F... -Compiling dftg_gridssw.F... -Compiling dftg_gridsswold.F... -Compiling dftg_signf.F... dftg_grad2.F:35:45: 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, @@ -21390,17 +21423,7 @@ 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, | 1 Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) -Compiling dftg_quadv0b_adft.F... -j_nucder_gen.F:21:55: - - 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) - | 1 -Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) -j_nucder_gen.F:38:49: - - 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) +Compiling dftg_gridssw.F... dftg_cdfit.F:31:43: 31 | & iga_dens, force, 0d0, 0, 0d0, @@ -21416,6 +21439,19 @@ 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) +Compiling dftg_gridsswold.F... +Compiling dftg_signf.F... +Compiling dftg_quadv0b_adft.F... +j_nucder_gen.F:21:55: + + 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) + | 1 +Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) +j_nucder_gen.F:38:49: + + 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) + | 1 +Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/dftgrad' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/dftgrad' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -21431,11 +21467,6 @@ Compiling tddft_init.F... Compiling tddft_memory.F... Compiling tddft_iguess.F... -Compiling tddft_dump.F... -Compiling tddft_davidson.F... -Compiling tddft_transfm.F... -Compiling tddft_contract.F... -Compiling tddft_epsilon.F... tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -21452,16 +21483,9 @@ 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_subspace.F... -Compiling tddft_diagon.F... -tddft_iguess.F:172:64: - - 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) - | 2 -...... - 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling tddft_dump.F... +Compiling tddft_davidson.F... +Compiling tddft_transfm.F... tddft_energy.F:163:54: 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -21478,14 +21502,10 @@ 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -tddft_davidson.F:262:51: - - 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) - | 2 -...... - 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling tddft_contract.F... +Compiling tddft_epsilon.F... +Compiling tddft_subspace.F... +Compiling tddft_diagon.F... tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -21558,6 +21578,22 @@ 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +tddft_iguess.F:172:64: + + 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) + | 2 +...... + 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +tddft_davidson.F:262:51: + + 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) + | 2 +...... + 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling tddft_residual.F... Compiling tddft_analysis.F... Compiling tddft_dftinit.F... @@ -21582,6 +21618,7 @@ 1756 | if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_civecs_phase.F... tddft_analysis.F:1775:40: 1439 | + 1,osc_str)) then @@ -21598,13 +21635,11 @@ 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_civecs_phase.F... Compiling tddft_oscstr.F... Compiling tddft_checkpoint.F... Compiling tddft_restart.F... Compiling tddft_s2.F... Compiling tddft_simpleso.F... -Compiling tddft_lanczos.F... tddft_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -21613,10 +21648,10 @@ 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_lanczos.F... Compiling tddft_lanczos_tda.F... Compiling tddft_dipole.F... Compiling tddft_prod_v.F... -Compiling tddft_basis.F... tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -21633,17 +21668,7 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_analysis.F:1119:20: - - 1119 | if (lvelok) then - | ^ -Warning: 'lvelok' may be used uninitialized [-Wmaybe-uninitialized] -tddft_analysis.F:149:20: - - 149 | logical lvelok ! check for division by zero in vel. gauge - | ^ -note: 'lvelok' was declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' +Compiling tddft_basis.F... tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -21660,6 +21685,15 @@ 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)). +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' +tddft_prod_v.F:161:51: + + 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) + | 2 + 160 | & lecut = .false. + 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_basis.F:105:29: 61 | call int_init(rtdb, 1, cd_bas_han) @@ -21668,14 +21702,16 @@ 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_prod_v.F:161:51: +tddft_analysis.F:1119:20: - 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) - | 2 - 160 | & lecut = .false. - 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). + 1119 | if (lvelok) then + | ^ +Warning: 'lvelok' may be used uninitialized [-Wmaybe-uninitialized] +tddft_analysis.F:149:20: + + 149 | logical lvelok ! check for division by zero in vel. gauge + | ^ +note: 'lvelok' was declared here Compiling tddft_fock_fit.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' @@ -21692,11 +21728,6 @@ Compiling tddft_grad_input.F... Compiling tddft_grad_finalize.F... Compiling tddft_grad_print_info.F... -Compiling tddft_grad_ints.F... -Compiling tddft_grad_print_header.F... -Compiling tddft_grad_e.F... -Compiling tddft_grad_root_e.F... -Compiling tddft_grad_mo.F... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -21721,6 +21752,8 @@ 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_ints.F... +Compiling tddft_grad_print_header.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -21729,7 +21762,6 @@ 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_xy.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -21738,6 +21770,7 @@ 179 | if (.not.rtdb_get(rtdb,'dft:lxfac',mt_log,numfunc,lxfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling tddft_grad_e.F... tddft_grad_init.F:201:53: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -21754,6 +21787,9 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_grad_root_e.F... +Compiling tddft_grad_mo.F... +Compiling tddft_grad_xy.F... Compiling tddft_grad_load_mo.F... Compiling tddft_grad_load_xy.F... Compiling tddft_grad_tp.F... @@ -21764,6 +21800,7 @@ Compiling tddft_grad_trans_ao2mo.F... Compiling tddft_grad_mat_to_vec.F... Compiling tddft_grad_solve.F... +Compiling tddft_grad_epsilon.F... tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -21772,7 +21809,6 @@ 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_epsilon.F... Compiling tddft_grad_solve_product.F... tddft_grad_trans_mo2ao.F:196:72: @@ -21784,14 +21820,6 @@ 98 | integer iroot ! the first root to be transformed | ^ note: 'iroot' was declared here -tddft_grad_solve_product.F:125:19: - - 91 | call ga_zero(g_x_3d_ao) - | 2 -...... - 125 | call ga_zero(g_Ax_3d_mo) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_grad_solve_precond.F... tddft_grad_trans_ao2mo.F:199:72: @@ -21804,10 +21832,20 @@ | ^ note: 'iroot' was declared here Compiling tddft_grad_compute_p.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_compute_w.F... Compiling tddft_grad_g.F... Compiling tddft_grad_compute_dao.F... Compiling tddft_grad_get_dens.F... +Compiling tddft_grad_compute_g.F... +Compiling tddft_grad_grad_1e.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -21816,13 +21854,13 @@ 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_compute_g.F... -Compiling tddft_grad_grad_1e.F... Compiling tddft_grad_grad_2e.F... Compiling tddft_grad_make_2pdm.F... Compiling tddft_grad_print_result.F... Compiling tddft_grad_print_array.F... Compiling tddft_grad_compute_energy.F... +Compiling tddft_grad_anti_symmetrize.F... +Compiling tddft_grad_gxc.F... tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -21847,8 +21885,6 @@ 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_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... @@ -21902,7 +21938,6 @@ Compiling zora_getv_EFGZ4_SO.F... Compiling calc_zora_EFGZ4_SO.F... Compiling dft_zora_NMR.F... -Compiling zora_getv_NMRCS_SR.F... dft_zora_utils.F:281:32: 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis @@ -21911,24 +21946,7 @@ 281 | & mt_log,1,skip_csAOev)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling calc_zora_NMRCS_SR.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: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 +Compiling zora_getv_NMRCS_SR.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -21945,23 +21963,35 @@ 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_zora_utils_so.F:284:29: + + 283 | call ga_dgop(20166102, evals, noc, '+') + | 2 + 284 | call ga_dgop(20166103, ener_scal, 1, '+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling calc_zora_NMRCS_SR.F... Compiling dft_zora_EPR.F... +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 Compiling dft_zora_EPR-NMR_tools.F... Compiling zora_getv_EPR.F... -dft_zora_NMR.F:1086:37: - - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -...... - 1086 | $ giaoatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_NMR.F:66:32: +Compiling calc_zora_EPR.F... +Compiling dft_zora_Hyperfine.F... +dft_zora_EPR.F:47:32: - 66 | & mt_log,1,do_prntNMRCS)) ! FA + 47 | & mt_log,1,do_prntNMRCS)) ! FA | 1 ...... - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + 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: @@ -22020,14 +22050,20 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). -Compiling calc_zora_EPR.F... -Compiling dft_zora_Hyperfine.F... -dft_zora_EPR.F:47:32: +dft_zora_NMR.F:1086:37: - 47 | & mt_log,1,do_prntNMRCS)) ! FA + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +...... + 1086 | $ giaoatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_NMR.F:66:32: + + 66 | & mt_log,1,do_prntNMRCS)) ! FA | 1 ...... - 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling zora_getv_HFine.F... @@ -22053,44 +22089,6 @@ 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)). -Compiling zora_getv_so.F... -Compiling calc_EFG.F... -zora_getv_sf.F:293:72: - - 293 | g_dens(1)=g_dens0(1) - | ^ -Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^ -note: 'g_dens0[0]' was declared here -zora_getv_sf.F:294:72: - - 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) - | ^ -Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: - - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^ -note: 'g_dens0[1]' was declared here dft_zora_EPR.F:376:72: 376 | factor=(-0.25d0)*coeffpol*ppt @@ -22101,28 +22099,42 @@ 339 | double precision toac(2),coeffpol,toscale | ^ note: 'coeffpol' was declared here -Compiling calc_zora_sf.F... -zora_getv_so.F:282:72: +zora_getv_sf.F:293:72: - 282 | g_dens(1)=g_dens0(1) + 293 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: +zora_getv_sf.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[0]' was declared here -zora_getv_so.F:283:72: +zora_getv_sf.F:294:72: - 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) | ^ Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: +zora_getv_sf.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -Compiling calc_zora_so.F... +dft_zora_EPR-NMR_tools.F:1572:37: + + 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) + | 2 +...... + 1572 | call ga_get(g_z1,1,n1,m1,m1,dcpl_mb(k_z),n1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +dft_zora_EPR-NMR_tools.F:1777:48: + + 530 | call ga_put(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) + | 2 +...... + 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -22139,9 +22151,9 @@ 1504 | $ 1,hfineatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling calc_zora_facs.F... -Compiling get_ints_zora.F... -Compiling zora_recalc.F... +Compiling zora_getv_so.F... +Compiling calc_EFG.F... +Compiling calc_zora_sf.F... dft_zora_Hyperfine.F:814:72: 814 | & nexc) @@ -22152,6 +22164,30 @@ 782 | integer l_zetanuc,k_zetanuc | ^ note: 'k_zetanuc' 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] +Compiling calc_zora_so.F... +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 +Compiling calc_zora_facs.F... +Compiling get_ints_zora.F... +Compiling zora_recalc.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/zora' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/zora' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -22203,12 +22239,15 @@ Compiling matutils.F... Compiling dmat_io.F... Compiling zmat_diag.F... -Compiling zmat_inv.F... -dmat_io.F:52:72: +pack_buffer2ga.F:138:39: - 52 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) + 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) + | 2 +...... + 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling zmat_inv.F... pack_ga2buffer.F:133:39: 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -22217,40 +22256,37 @@ 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling zmat_checksum.F... +Compiling zmat_spectral_range.F... +Compiling zmat_max_abs_elem.F... +dmat_io.F:52:72: + + 52 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) dmat_io.F:154:72: 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -pack_buffer2ga.F:138:39: - - 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) - | 2 -...... - 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling zmat_checksum.F... -Compiling zmat_spectral_range.F... -Compiling zmat_max_abs_elem.F... Compiling zmat_compare.F... zmat_checksum.F:44:72: 44 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling elem_compare.F... zmat_spectral_range.F:55:72: 55 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling elem_compare.F... +Compiling calc_array_partitioning.F... zmat_max_abs_elem.F:47:72: 47 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling calc_array_partitioning.F... zmat_inv.F:240:72: 240 | $ call errquit (pname//"size of ainv must match size of a") @@ -22381,6 +22417,7 @@ 99 | $ call errquit (pname//"failed to create fullre",0, GA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling rt_tddft_checkpoint.F... rt_tddft_geom_mask.F:103:72: 103 | $ call errquit (pname//"failed to create fullim",0, GA_ERR) @@ -22401,11 +22438,19 @@ 122 | call errquit (pname//"bad data type for g_full",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling rt_tddft_checkpoint.F... Compiling rt_tddft_zora_scale.F... Compiling rt_tddft_project.F... Compiling rt_tddft_zdens_tot_movecs.F... Compiling rt_tddft_restart.F... +rt_tddft_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)). +Compiling rt_tddft_mocap.F... rt_tddft_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -22436,14 +22481,7 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_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)). +Compiling rt_tddft_calc_dip_contribs.F... rt_tddft_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -22474,7 +22512,60 @@ 661 | $ dbl_mb(iocc), dbl_mb(ievals)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -Compiling rt_tddft_mocap.F... +Compiling rt_tddft_spatialcap.F... +rt_tddft_calc_dip_contribs.F:207:25: + + 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) + | 2 +...... + 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +rt_tddft_restart.F:240:29: + + 237 | call ga_brdcst(100001, it_in, msglen, 0) + | 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_excite.F:376:47: + + 376 | val = val * rt_tddft_hann_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:378:51: + + 378 | val = val * rt_tddft_gaussian_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:380:51: + + 380 | val = val * rt_tddft_sin2ramp_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:80:72: + + 80 | call rt_tddft_update_fields (params, tt) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_excite.F:94:33: + + 94 | call rt_tddft_vec_zero (params%geom(igeom)%vec(1)) !alpha + | 1 +...... + 412 | call rt_tddft_vec_zero (fvec) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). +Compiling rt_tddft_spatial_potential.F... rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -22540,61 +22631,6 @@ 650 | $ charge_tot, trim(outstr)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -Compiling rt_tddft_calc_dip_contribs.F... -Compiling rt_tddft_spatialcap.F... -rt_tddft_restart.F:240:29: - - 237 | call ga_brdcst(100001, it_in, msglen, 0) - | 2 -...... - 240 | call ga_brdcst(100002, tt_in, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -rt_tddft_restart.F:284:31: - - 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") - | 2 -...... - 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). -Compiling rt_tddft_spatial_potential.F... -rt_tddft_excite.F:376:47: - - 376 | val = val * rt_tddft_hann_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:378:51: - - 378 | val = val * rt_tddft_gaussian_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:380:51: - - 380 | val = val * rt_tddft_sin2ramp_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:80:72: - - 80 | call rt_tddft_update_fields (params, tt) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_excite.F:94:33: - - 94 | call rt_tddft_vec_zero (params%geom(igeom)%vec(1)) !alpha - | 1 -...... - 412 | call rt_tddft_vec_zero (fvec) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). -rt_tddft_calc_dip_contribs.F:207:25: - - 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) - | 2 -...... - 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling rt_tddft_complex_evals.F... rt_tddft_project.F:221:72: @@ -22660,12 +22696,6 @@ Compiling rt_tddft_input_put_defaults.F... Compiling rt_tddft_input_field.F... Compiling rt_tddft_input_print.F... -Compiling rt_tddft_input_excite.F... -Compiling rt_tddft_input_tolerances.F... -Compiling rt_tddft_input_visualization.F... -Compiling rt_tddft_input_mocap.F... -Compiling rt_tddft_input_spatialcap.F... -Compiling rt_tddft_input.F... rt_tddft_input_put_defaults.F:110:20: 63 | $ mt_log,1,.true.)) @@ -22674,6 +22704,11 @@ 110 | $ mt_dbl,1,tol_zero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling rt_tddft_input_excite.F... +Compiling rt_tddft_input_tolerances.F... +Compiling rt_tddft_input_visualization.F... +Compiling rt_tddft_input_mocap.F... +Compiling rt_tddft_input_spatialcap.F... rt_tddft_input_visualization.F:131:59: 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) @@ -22692,29 +22727,15 @@ 467 | call rt_tddft_field_rtdb_put (rtdb, nfields, this_field) | 1 Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_input.F:136:22: +Compiling rt_tddft_input.F... +rt_tddft_input_mocap.F:120:61: - 65 | $ mt_int,1,nfields)) - | 2 + 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) + | 2 ...... - 136 | $ 1,use_dmat)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -rt_tddft_input.F:373:72: - - 373 | call errquit (pname//"invalid propagator: "//method) - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) -rt_tddft_input.F:400:72: - - 400 | call errquit (pname//"BCH exp disabled"//method) - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) -rt_tddft_input.F:404:72: - - 404 | $ "invalid exponentiation method: "//method) - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) + 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -22739,14 +22760,29 @@ 239 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmax',mt_dbl,3,qmax)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_input_mocap.F:120:61: +rt_tddft_input.F:136:22: - 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) - | 2 + 65 | $ mt_int,1,nfields)) + | 2 ...... - 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). + 136 | $ 1,use_dmat)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +rt_tddft_input.F:373:72: + + 373 | call errquit (pname//"invalid propagator: "//method) + | 1 +Warning: Missing actual argument for argument '_formal_6' at (1) +rt_tddft_input.F:400:72: + + 400 | call errquit (pname//"BCH exp disabled"//method) + | 1 +Warning: Missing actual argument for argument '_formal_6' at (1) +rt_tddft_input.F:404:72: + + 404 | $ "invalid exponentiation method: "//method) + | 1 +Warning: Missing actual argument for argument '_formal_6' at (1) rt_tddft_input_spatialcap.F:212:72: 212 | qmin(1) = qmin(1)*posconv @@ -22776,25 +22812,6 @@ Compiling rt_tddft_init_dip_quad_ints.F... Compiling rt_tddft_init_fock2e.F... Compiling rt_tddft_init_geoms.F... -Compiling rt_tddft_init_rtdb.F... -Compiling rt_tddft_init_check_params.F... -Compiling rt_tddft_init_overlap_canorg.F... -Compiling rt_tddft_init_common.F... -Compiling rt_tddft_clean.F... -Compiling task_rt_tddft.F... -rt_tddft_init_rtdb.F:38:22: - - 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// - | 2 -...... - 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -rt_tddft_init_check_params.F:41:72: - - 41 | call rt_tddft_init_check_fields (params) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_init_coulcdfit.F:217:72: 217 | params%iwhat_max = iwhat_max @@ -22805,6 +22822,7 @@ 39 | integer iwhat_max | ^ note: 'iwhat_max' was declared here +Compiling rt_tddft_init_rtdb.F... rt_tddft_init_coulcdfit.F:218:72: 218 | params%n_semi_bufs = n_semi_bufs @@ -22825,6 +22843,19 @@ 44 | integer fd | ^ note: 'fd' was declared here +Compiling rt_tddft_init_check_params.F... +Compiling rt_tddft_init_overlap_canorg.F... +Compiling rt_tddft_init_common.F... +Compiling rt_tddft_clean.F... +Compiling task_rt_tddft.F... +rt_tddft_init_rtdb.F:38:22: + + 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// + | 2 +...... + 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). rt_tddft_init_common.F:79:22: 66 | $ mt_dbl, 1, local_d_conv)) then @@ -22833,6 +22864,11 @@ 79 | $ mt_log, 1, dft_converged)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +rt_tddft_init_check_params.F:41:72: + + 41 | call rt_tddft_init_check_fields (params) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/rt_tddft/init' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.a rt_tddft_init_coulcdfit.o rt_tddft_init_zora.o rt_tddft_init_dip_quad_ints.o rt_tddft_init_fock2e.o rt_tddft_init_geoms.o rt_tddft_init_rtdb.o rt_tddft_init_check_params.o rt_tddft_init_overlap_canorg.o rt_tddft_init_common.o rt_tddft_clean.o task_rt_tddft.o @@ -22879,19 +22915,19 @@ Compiling exp_pseries.F... Compiling prop_euler.F... Compiling prop_magnus_exp_bch.F... +Compiling prop_magnus_exp_bch_scaled.F... exp_diag.F:66:72: 66 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -Compiling prop_magnus_exp_bch_scaled.F... Compiling prop_magnus_ord2_interpol.F... -Compiling prop_magnus_ord2_step.F... exp_pseries.F:81:72: 81 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) +Compiling prop_magnus_ord2_step.F... Compiling prop_rk4.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/rt_tddft/propagators' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -23028,6 +23064,13 @@ Compiling calc_x2c_wefg_scalar.F... Compiling calc_x2c_wmoment_scalar.F... Compiling calc_x2c_hfc_scalar.F... +calc_x2c_1e_scalar_ga.F:688:13: + + 688 | info = ga_cholesky('L', g_m, -1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +Compiling write_x2c_pc_dip.F... +Compiling read_x2c_pc_dip.F... calc_x2c_efg_scalar.F:480:23: 176 | call ga_zero(g_efgint) @@ -23068,13 +23111,6 @@ 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) -Compiling write_x2c_pc_dip.F... -calc_x2c_1e_scalar_ga.F:688:13: - - 688 | info = ga_cholesky('L', g_m, -1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -Compiling read_x2c_pc_dip.F... Compiling x2c_utils.F... calc_x2c_hfc_scalar.F:227:72: @@ -23101,6 +23137,8 @@ Compiling rimp2_v_e2.F... Compiling mk_1d_shdist.F... Compiling ga_by_shells.F... +Compiling xf3ci_step12.F... +Compiling xf3ci_step3.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -23109,8 +23147,6 @@ 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling xf3ci_step12.F... -Compiling xf3ci_step3.F... Compiling xform_3cints.F... Compiling occ_ranges.F... Compiling rimp2_xf.F... @@ -23124,6 +23160,14 @@ Compiling max_v_diag.F... Compiling rimp2_parm.F... Compiling rimp2_timers.F... +rimp2_parm.F:31:20: + + 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) + | 2 +...... + 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling pr_corr_map.F... rimp2.F:130:54: @@ -23134,14 +23178,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling prog_report.F... -rimp2_parm.F:31:20: - - 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) - | 2 -...... - 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling xf3ci_mem12.F... Compiling iamax.f... Compiling rimp2_e_mem.F... @@ -23179,12 +23215,12 @@ 31 | IF (LSYM) THEN | ^ Warning: 'lsym' may be used uninitialized [-Wmaybe-uninitialized] +Compiling stpr_cross.f... stpr_chkhess.F:11:18: 11 | LOGICAL LSYM | ^ note: 'lsym' was declared here -Compiling stpr_cross.f... Compiling stpr_driver.F... Compiling stpr_fndmde.F... Compiling stpr_formup.F... @@ -23198,12 +23234,6 @@ Compiling stpr_mgeom.f... Compiling stpr_mkstep.F... Compiling stpr_mktri.f... -Compiling stpr_output.F... -Compiling stpr_place.F... -Compiling stpr_pmat.f... -Compiling stpr_prntpd.f... -Compiling stpr_projec.f... -Compiling stpr_putbck.f... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -23212,7 +23242,6 @@ 484 | if (.not.rtdb_get(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling stpr_readsq.F... stpr_face.F:454:62: 437 | if (.not.rtdb_put(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -23221,6 +23250,13 @@ 454 | if (.not.rtdb_put(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling stpr_output.F... +Compiling stpr_place.F... +Compiling stpr_pmat.f... +Compiling stpr_prntpd.f... +Compiling stpr_projec.f... +Compiling stpr_putbck.f... +Compiling stpr_readsq.F... Compiling stpr_save.F... Compiling stpr_setmass.f... Compiling stpr_stepcor.F... @@ -23311,8 +23347,8 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/stepper' Making libraries in driver make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/driver' -Compiling oniom.F... Compiling opt_drv.F... +Compiling oniom.F... Compiling lbfgs.F... Compiling lbfgs-b.F... Compiling lbfgs-b_driver.F... @@ -23320,6 +23356,14 @@ Compiling lbfgs_utils.F... Compiling socket_driver.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/driver' +socket_driver.F:150:42: + + 121 | call util_talker_read(sock,msg,12) + | 2 +...... + 150 | call util_talker_read(sock,unita,n1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). lbfgs-b_driver.F:126:58: 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) @@ -23328,6 +23372,22 @@ 126 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +lbfgs_driver.F:86:57: + + 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) + | 2 +...... + 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +socket_driver.F:190:43: + + 143 | call util_talker_write(sock,statebuffer,12) + | 2 +...... + 190 | call util_talker_write(sock,energy,8) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). lbfgs-b_driver.F:578:72: 578 | + call errquit( pname//'Failed to deallocate memory') @@ -23410,30 +23470,6 @@ 4167 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -lbfgs_driver.F:86:57: - - 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) - | 2 -...... - 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -socket_driver.F:150:42: - - 121 | call util_talker_read(sock,msg,12) - | 2 -...... - 150 | call util_talker_read(sock,unita,n1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -socket_driver.F:190:43: - - 143 | call util_talker_write(sock,statebuffer,12) - | 2 -...... - 190 | call util_talker_write(sock,energy,8) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). oniom.F:186:11: 88 | $ usesymmol)) usesymmol=.false. @@ -23509,16 +23545,6 @@ 1392 | + tu,tl,wmc,wmp,wmw,ydot,tj,tj0,neggi,sbgnrm | ^ Warning: 'tu' may be used uninitialized [-Wmaybe-uninitialized] -Compiling driver_input.F... -driver_input.F:60:60: - - 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) - | 2 -...... - 60 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/driver' opt_drv.F:4333:72: 4333 | RX = (RXI + ix*amatangs(1,1)+iy*amatangs(1,2)+iz*amatangs(1,3)) @@ -23579,6 +23605,16 @@ 2765 | double precision centroid(3), x, y, z, xx, yy, zz, fx | ^ note: 'zz' was declared here +Compiling driver_input.F... +driver_input.F:60:60: + + 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) + | 2 +...... + 60 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-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 ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdriver.a opt_drv.o oniom.o lbfgs.o lbfgs-b.o lbfgs-b_driver.o lbfgs_driver.o lbfgs_utils.o socket_driver.o driver_input.o @@ -23663,16 +23699,6 @@ 3287 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling mepgs_input.F... -mepgs_input.F:57:58: - - 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) - | 2 -...... - 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/mepgs' mepgs_drv.F:2299:72: 2299 | work(i3+1,k) = mass*xx @@ -23733,6 +23759,16 @@ 21 | double precision energyts | ^ note: 'energyts' was declared here +Compiling mepgs_input.F... +mepgs_input.F:57:58: + + 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) + | 2 +...... + 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/mepgs' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/mepgs' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/liboptim.a mepgs_drv.o mepgs_input.o @@ -23797,15 +23833,6 @@ 1784 | double precision centroid(3), x, y, z, xx, yy, zz, fx | ^ note: 'zz' was declared here -Compiling tropt_input.F... -tropt_input.F:48:59: - - 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) - | 2 -...... - 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tropt_drv.F:3142:72: 3142 | lower = max(tmp1,tmp2) @@ -23846,6 +23873,15 @@ 2504 | integer iact, bmin, lowest, nneg | ^ note: 'lowest' was declared here +Compiling tropt_input.F... +tropt_input.F:48:59: + + 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) + | 2 +...... + 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/tropt' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/tropt' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/liboptim.lock @@ -23861,14 +23897,6 @@ Compiling neb_drv.F... Compiling neb_utils.F... Compiling bead_list.F... -neb_input.F:82:55: - - 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) - | 2 -...... - 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). neb_drv.F:96:50: 81 | if (.not. rtdb_get(rtdb,'neb:gmax',mt_dbl,1,nebgmax)) @@ -23877,6 +23905,14 @@ 96 | if (.not.rtdb_get(rtdb,'neb:steps',mt_int,1,nebsteps)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +neb_input.F:82:55: + + 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) + | 2 +...... + 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). neb_drv.F:986:54: 781 | if (.not.rtdb_put(rtdb,'neb:print_count',mt_int,1,print_count)) @@ -24067,6 +24103,8 @@ Compiling ccsd_mktau_ga.F... Compiling ccden_interm4.F... Compiling aoccsd2.F... +Compiling ccsd_itm.F... +Compiling ccsd_itm_omp.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -24083,8 +24121,6 @@ 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_itm.F... -Compiling ccsd_itm_omp.F... Compiling ccsd_t2pm.F... Compiling ccsd_pampt2.F... Compiling ccsd_pampt3.F... @@ -24131,8 +24167,6 @@ Compiling moints_trp.F... Compiling ccsd.F... Compiling ccsd_aux.F... -Compiling ccsd_get_param.F... -Compiling ccsd_iterdrv2.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -24268,7 +24302,8 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling ccsd_mktask.F... +Compiling ccsd_get_param.F... +Compiling ccsd_iterdrv2.F... ccsd_get_param.F:21:22: 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. @@ -24277,7 +24312,9 @@ 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_mktask.F... Compiling ccsd_mkt2.F... +Compiling ccsd_pdiis.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -24294,7 +24331,6 @@ 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling ccsd_pdiis.F... Compiling ccsd_trpmo.F... Compiling ccsd_rdtrpo.F... Compiling qstat.F... @@ -24415,6 +24451,9 @@ Compiling vib_rdinp.F... Compiling vib_setup.F... Compiling vib_tors.F... +Compiling vib_transp.F... +Compiling vib_vib.F... +Compiling vib_wmatrix.F... vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then @@ -24423,12 +24462,11 @@ 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling vib_transp.F... -Compiling vib_vib.F... -Compiling vib_wmatrix.F... Compiling vib_wrtfreq.F... Compiling vib_zmatin.F... Compiling vib_intense.F... +Compiling vib_istep.F... +Compiling vib_thermo.F... vib_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) @@ -24437,10 +24475,10 @@ 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling vib_istep.F... -Compiling vib_thermo.F... Compiling vib_phonon.F... Compiling vib_zone_input.F... +Compiling vib_input.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/vib' vib_istep.F:252:33: 248 | & mt_dbl,1,step_size)) then @@ -24449,16 +24487,6 @@ 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)). -Compiling vib_input.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/vib' -vib_zone_input.F:138:26: - - 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) - | 2 -...... - 138 | > dbl_mb(kvs(1)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). vib_input.F:70:51: 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) @@ -24467,6 +24495,14 @@ 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +vib_zone_input.F:138:26: + + 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) + | 2 +...... + 138 | > dbl_mb(kvs(1)))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -24547,6 +24583,22 @@ Compiling mcscf_ohv1e.F... Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.F... +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 ) @@ -24555,14 +24607,6 @@ 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mcscf_b.F:97:51: - - 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) - | 1 -...... - 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) mcscf_ci.F:158:59: 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) @@ -24571,27 +24615,28 @@ 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling mcscf_ohvmo.F... -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: +mcscf_b.F:97:51: - 863 | if (.not. rtdb_put(rtdb, 'mcscf:nclosed', mt_int, 1, nclosed)) - | 1 + 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) + | 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)). + 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling mcscf_ohvmo.F... Compiling mcscf_orb.F... Compiling mcscf_prcnd.F... Compiling mcscf_debug.F... Compiling mcscf_input.F... +Making all in detci +mcscf_fock.F:576:40: + + 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) + | 2 + 575 | do p = 1, nclosed + 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_input.F:75:59: 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) @@ -24600,16 +24645,15 @@ 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Making all in detci make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mcscf/detci' -mcscf_fock.F:576:40: +mcscf_orb.F:112:60: - 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) - | 2 - 575 | do p = 1, nclosed - 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) + 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)) @@ -24682,14 +24726,6 @@ 1477 | call ga_put(g_u,jj,jj,ii,ii,-xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mcscf_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)). Compiling detci_aux.F... Compiling detci_intf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mcscf/detci' @@ -24740,15 +24776,9 @@ Compiling pre_ang.F... Compiling pre_atmscn.F... Compiling pre_atnam.F... -Compiling pre_atom_index.F... Compiling pre_atnum.F... +Compiling pre_atom_index.F... Compiling pre_atrad.F... -Compiling pre_atype.F... -Compiling pre_base.F... -Compiling pre_bnd.F... -Compiling pre_bonds.F... -Compiling pre_boxsiz.F... -Compiling pre_center.F... pre_admin.F:178:72: 178 | return @@ -24759,11 +24789,18 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here +Compiling pre_atype.F... +Compiling pre_base.F... +Compiling pre_bnd.F... +Compiling pre_bonds.F... +Compiling pre_boxsiz.F... +Compiling pre_center.F... Compiling pre_charge.F... Compiling pre_check.F... Compiling pre_collaps.F... Compiling pre_crop.F... Compiling pre_dih.F... +Compiling pre_dihimp.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -24772,7 +24809,6 @@ 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling pre_dihimp.F... Compiling pre_dihsel.F... Compiling pre_dimens.F... Compiling pre_disres.F... @@ -24828,6 +24864,8 @@ Warning: Missing actual argument for argument '_formal_15' at (1) Compiling pre_merge.F... Compiling pre_misfit.F... +Compiling pre_mkfrg.F... +Compiling pre_mklist.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -24878,19 +24916,6 @@ 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) -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_mkfrg.F... -Compiling pre_mklist.F... -Compiling pre_mknoe.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -24911,7 +24936,18 @@ 14 | character*1 altloc,chain | ^ note: 'chain[1]{lb: 1 sz: 1}' was declared here +Compiling pre_mknoe.F... Compiling pre_mkrst.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_mkseq.F... Compiling pre_mksgm.F... Compiling pre_mktop.F... @@ -25042,19 +25078,8 @@ Compiling esp_grdcnt.F... Compiling esp_grid.F... Compiling esp_input.F... -esp_grid.F:70:31: - - 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) - | 2 -...... - 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling esp_malloc.F... Compiling esp_matinv.F... -Compiling esp_out.F... -Compiling esp_plt.F... -Compiling esp_rms.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -25063,6 +25088,14 @@ 441 | if(.not.rtdb_put(irtdb,'esp:radius',mt_dbl,107,radius)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +esp_grid.F:70:31: + + 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) + | 2 +...... + 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). esp_input.F:444:51: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -25079,6 +25112,9 @@ 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling esp_out.F... +Compiling esp_plt.F... +Compiling esp_rms.F... Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... Compiling esp_jacobi.F... @@ -25121,14 +25157,6 @@ Compiling hess_input.F... Making all in analytic make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic' -hess_input.F:40:63: - - 32 | if (.not. rtdb_put(rtdb,'hess:pstat', MT_LOG, 1, .true.)) - | 2 -...... - 40 | if (.not. rtdb_put(rtdb, 'hessian:thresh', mt_dbl, 1, conv)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). hess_blas.F:161:31: 79 | $ g_vecs, 1, nbf, 1, nocc, @@ -25137,6 +25165,14 @@ 161 | $ g_dens, 1, nbf, 1, nocc, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hess_input.F:40:63: + + 32 | if (.not. rtdb_put(rtdb,'hess:pstat', MT_LOG, 1, .true.)) + | 2 +...... + 40 | if (.not. rtdb_put(rtdb, 'hessian:thresh', mt_dbl, 1, conv)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). hess_blas.F:183:31: 79 | $ g_vecs, 1, nbf, 1, nocc, @@ -25145,21 +25181,14 @@ 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-openmpi/src/hessian/analytic' +Making all in dft make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' -Compiling xc_d2expl.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' Compiling hess_anal.F... Compiling hess_init.F... Compiling hess_energyinit.F... Compiling hess_check.F... Compiling nucdd_cont.F... -Compiling nucdd_calc.F... -Compiling oned_calc.F... -Compiling onedd_cont.F... -Compiling get_wdens.F... -Compiling onedd_calc.F... hess_energyinit.F:63:60: 32 | $ call errquit('hess_energyinit: theory not specified',555, @@ -25168,6 +25197,7 @@ 63 | $ call errquit('hess_energyinit: rtdb_put failed',ithresh, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling xc_d2expl.F... hess_energyinit.F:112:9: 59 | if (rtdb_get(rtdb, 'hessian:thresh', MT_DBL,1, ithresh)) then @@ -25184,14 +25214,10 @@ 118 | & itol2e))call errquit('hessint:rtdbput failed',1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -hess_check.F:53:57: - - 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) - | 2 -...... - 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling nucdd_calc.F... +Compiling oned_calc.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' +Compiling onedd_cont.F... hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -25208,6 +25234,16 @@ 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling get_wdens.F... +Compiling onedd_calc.F... +hess_check.F:53:57: + + 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) + | 2 +...... + 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling hess_dipder.F... Compiling twodd_cont.F... Compiling twodd_coul_ex.F... @@ -25215,6 +25251,7 @@ Compiling shell_fock_build_cam.F... Compiling hess_cphf.F... Compiling hess_pxfy.F... +Compiling hess_sxsy.F... shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -25231,7 +25268,6 @@ 1329 | call ycopy(nfock*idim, 0d0, 0,f_ij(1,1,j), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling hess_sxsy.F... Compiling sx_dra.F... Compiling hess_wrt.F... sx_dra.F:105:51: @@ -25255,8 +25291,6 @@ Compiling hess_print.F... Compiling hess_tidy.F... Compiling uhf_fock_setup.F... -Compiling uhf_fock_finish.F... -Compiling print_dens_bit.F... hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) @@ -25265,8 +25299,11 @@ 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling uhf_fock_finish.F... +Compiling print_dens_bit.F... Compiling shell_fock_build_ext.F... Compiling hess_utils.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic' Compiling xc_cpks_coeff.F... Compiling xc_exit_index.F... Compiling xc_init_index.F... @@ -25282,7 +25319,6 @@ 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-openmpi/src/hessian/analytic' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libhessian.lock @@ -25319,9 +25355,11 @@ Compiling rdhint.F... Compiling rdhcon.f... Compiling rdhwmt.f... -Compiling upkcon.F... Compiling rdconf.f... +Compiling upkcon.F... Compiling prtcon.f... +Compiling wrtcon.f... +Compiling iodiff.F... tqlrat.f:145:72: 145 | h = g * p / r @@ -25342,8 +25380,6 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'c' was declared here -Compiling wrtcon.f... -Compiling iodiff.F... Compiling bserch.F... Compiling readh.F... Compiling selci_renorm.f... @@ -25428,25 +25464,6 @@ Compiling ci.F... Compiling initci.F... Compiling rdhead.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 load.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -25465,7 +25482,6 @@ 171 | if (.not. rtdb_get(rtdb,'scf:nopen', mt_int, 1, nopen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling loada.F... conf.F:56:72: 56 | call selci_start(rtdb, title, q(irefo)) @@ -25491,6 +25507,26 @@ 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 load.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 loada.F... Compiling mkinta.F... Compiling pconls.F... Compiling makeh.F... @@ -25517,6 +25553,9 @@ Compiling oeq.f... Compiling selci_select.F... Compiling selci.F... +Compiling ptidy.F... +Compiling anal.F... +Compiling mkindx.F... selci_select.F:45:24: 43 | call ga_brdcst(81,nconmx,mitob(1),0) @@ -25533,40 +25572,6 @@ 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ptidy.F... -Compiling anal.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.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -25599,22 +25604,51 @@ 228 | $ mt_dbl, nroot, rootspt)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling mkindx.F... Compiling slect.F... -Compiling tester.F... -Compiling mkdele.F... -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... -stool.F:74:22: +ptidy.F:46:22: - 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) + 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) + | 2 +...... + 46 | call snd(23, ept, mdtob(nroot), node0, isync) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ptidy.F:49:22: + + 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) + | 2 +...... + 49 | call snd(26, irange, mitob(21), node0, isync) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ptidy.F:74:25: + + 64 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 74 | call rcv(23, eptn, mdtob(nroot), len, islave, node, isync) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ptidy.F:78:25: + + 64 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tester.F... +Compiling mkdele.F... +Compiling mkvc.F... +Compiling e0mp2.F... +Compiling mpdele.F... +Compiling stool.F... +Compiling restk.F... +Compiling restin.F... +Compiling orbanal.F... +stool.F:74:22: + + 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) | 2 ...... 74 | call snd(23, ept, mdtob(nroot), node0, isync) @@ -25644,6 +25678,8 @@ 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling selci_hpp.F... +Compiling mxma.f... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/selci' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/selci' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libselci.lock @@ -25661,13 +25697,6 @@ Compiling create_contour.F... Compiling dmat.F... Compiling errmem.F... -Compiling get_dens.F... -Compiling dplot_input.F... -Compiling get_charges.F... -Compiling dplot_defgrid.F... -Compiling dplot_dump.F... -Compiling dplot_dos.F... -Compiling ao_rdm_read.F... dplot.F:107:52: 87 | & lgaussian)) then @@ -25676,6 +25705,10 @@ 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling get_dens.F... +Compiling dplot_input.F... +Compiling get_charges.F... +Compiling dplot_defgrid.F... dplot_input.F:299:58: 295 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) @@ -25684,17 +25717,10 @@ 299 | If (.not.rtdb_put(rtdb,'dplot:Ext_From_To',mt_dbl,6,Ext_From_To)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling dplot_dump.F... +Compiling dplot_dos.F... +Compiling ao_rdm_read.F... Compiling get_transden.F... -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 Compiling get_diffden.F... get_transden.F:104:44: @@ -25743,6 +25769,16 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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 @@ -25751,6 +25787,16 @@ 86 | & 1,sigma)) sigma=0.025d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dplot.F:448:72: + + 448 | Call ycopy(3*nAtom,Dbl_mb(k_xyz),1,Dbl_mb(k_Grid+3*Atom_Off),1) + | ^ +Warning: 'atom_off' may be used uninitialized [-Wmaybe-uninitialized] +dplot.F:44:61: + + 44 | Integer nGrid,k_Grid,l_Grid,nPoint,nAtom,iAtom,Atom_Off + | ^ +note: 'atom_off' was declared here get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -25798,16 +25844,6 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dplot.F:448:72: - - 448 | Call ycopy(3*nAtom,Dbl_mb(k_xyz),1,Dbl_mb(k_Grid+3*Atom_Off),1) - | ^ -Warning: 'atom_off' may be used uninitialized [-Wmaybe-uninitialized] -dplot.F:44:61: - - 44 | Integer nGrid,k_Grid,l_Grid,nPoint,nAtom,iAtom,Atom_Off - | ^ -note: 'atom_off' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/dplot' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/dplot' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdplot.lock @@ -25822,23 +25858,20 @@ Compiling mp2_grad.F... Compiling mp2_energy.F... Compiling mp2_grad_doit.F... -Compiling mp2_make_tot_dens.F... Compiling mp2_make_cphf_rhs.F... +mp2_grad.F:44:54: + + 37 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 44 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling mp2_make_tot_dens.F... Compiling mp2_make_tot_wdens.F... Compiling mp2_make_dip_mom.F... Compiling mp2_pstat.F... -Compiling mp2_make_piy.F... Compiling mp2_input.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mp2_grad' -Compiling mp2_make_nos.F... -mp2_input.F:126:56: - - 48 | if (.not. rtdb_put(rtdb, 'mp2:aotol2e', mt_dbl, 1, aotol2e)) - | 2 -...... - 126 | if (.not. rtdb_put(rtdb, 'mp2:scs', mt_log, 1, .true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). mp2_grad_doit.F:179:51: 143 | if(rtdb_get(rtdb,'mp2:scratchdisk',mt_dbl,1,avail_file)) then @@ -25847,14 +25880,17 @@ 179 | if(.not.rtdb_get(rtdb,'mp2:npasses',mt_int,1,npass_first)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -mp2_grad.F:44:54: +Compiling mp2_make_piy.F... +Compiling mp2_make_nos.F... +mp2_input.F:126:56: - 37 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 + 48 | if (.not. rtdb_put(rtdb, 'mp2:aotol2e', mt_dbl, 1, aotol2e)) + | 2 ...... - 44 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). + 126 | if (.not. rtdb_put(rtdb, 'mp2:scs', mt_log, 1, .true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mp2_grad' mp2_energy.F:153:11: 96 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -25883,26 +25919,26 @@ Compiling mp2_read_tiajb.F... Compiling mp2_pijab_uhf.F... Compiling mp2_wijab_uhf.F... -Compiling mp2_lai_fock_uhf.F... Compiling mp2_lai_uhf.F... -Compiling mp2_memory.F... -Compiling mp2_make_tuhf.F... -mp2_wijab_uhf.F:102:55: +Compiling mp2_lai_fock_uhf.F... +mp2_pijab_uhf.F:109:55: - 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mp2_pijab_uhf.F:109:55: +Compiling mp2_memory.F... +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)). +Compiling mp2_make_tuhf.F... mp2_lai_uhf.F:84:55: 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -25998,14 +26034,6 @@ Compiling hnd_mtpcon.F... Compiling hnd_mtpole.F... Compiling prop_input.F... -hnd_spind.F:214:59: - - 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) - | 2 -...... - 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_elfmap.F:140:35: 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) @@ -26021,6 +26049,14 @@ 275 | call ecce_print1('EField',MT_DBL,elfld,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_spind.F:214:59: + + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 2 +...... + 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -26070,8 +26106,29 @@ 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +hnd_mtpole.F:485:60: + + 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) + | 2 +...... + 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling prp.F... Compiling hnd_mulken.F... +hnd_mtpole.F:938:72: + + 938 | do i = 1, ndens + | ^ +Warning: 'ndens' is used uninitialized [-Wuninitialized] +hnd_mtpole.F:783:29: + + 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) + | ^ +note: 'ndens' was declared here +Compiling wnbofile.F... +Compiling wefgfile.F... +Compiling whypfile.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -26112,33 +26169,8 @@ 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_mtpole.F:485:60: - - 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) - | 2 -...... - 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling wnbofile.F... -Compiling wefgfile.F... -hnd_mtpole.F:938:72: - - 938 | do i = 1, ndens - | ^ -Warning: 'ndens' is used uninitialized [-Wuninitialized] -hnd_mtpole.F:783:29: - - 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) - | ^ -note: 'ndens' was declared here -Compiling whypfile.F... Compiling wgshiftfile.F... Compiling wshldfile.F... -Compiling hnd_prp_get_dens.F... -Compiling hnd_prp_vec_read.F... -Compiling hnd_prop_dens_make.F... -Compiling hnd_property.F... whypfile.F:302:72: 302 | open (lfn, file=fname_hyp, status='unknown') @@ -26149,6 +26181,9 @@ 82 | integer lfn | ^ note: 'lfn' was declared here +Compiling hnd_prp_get_dens.F... +Compiling hnd_prp_vec_read.F... +Compiling hnd_prop_dens_make.F... wgshiftfile.F:316:72: 316 | open (lfn, file=fname_gshift, status='unknown') @@ -26159,6 +26194,7 @@ 85 | integer lfn | ^ note: 'lfn' was declared here +Compiling hnd_property.F... Compiling giaofock.F... hnd_property.F:96:50: @@ -26188,6 +26224,8 @@ | ^ note: 'lfn' was declared here Compiling hnd_hyperfine_zora.F... +Compiling hnd_gshift_zora.F... +Compiling hnd_giaox_zora.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -26204,9 +26242,10 @@ 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_gshift_zora.F... -Compiling hnd_giaox_zora.F... Compiling int_giao_1ega.F... +Compiling giao_aotomo.F... +Compiling hnd_diag.F... +Compiling hnd_spinspin.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -26217,9 +26256,32 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here -Compiling giao_aotomo.F... -Compiling hnd_diag.F... -Compiling hnd_spinspin.F... +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)). +Compiling hnd_sdfc.F... +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 hnd_psoten.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -26240,18 +26302,6 @@ 45 | integer nblocks | ^ note: 'nblocks' was declared here -Compiling hnd_sdfc.F... -Compiling hnd_psoten.F... -giaofock.F:930:72: - - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:31: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) @@ -26261,31 +26311,20 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling hnd_dsoten.F... -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: +Compiling prop_atom.F... +giaofock.F:930:72: - 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: + 930 | g_dens=g_dens0 + | ^ +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: - 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_atom.F... + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here +Compiling aoresponse_driver.F... +Compiling aoresponse_driver_new.F... +Compiling int_mpole_1ega.F... giaofock.F:151:72: 151 | cam_beta1 =factor_cam*cam_beta @@ -26306,53 +26345,6 @@ 23 | integer npol,ntot | ^ note: 'ntot' was declared here -Compiling aoresponse_driver.F... -Compiling aoresponse_driver_new.F... -Compiling int_mpole_1ega.F... -hnd_hyperfine_zora.F:307:32: - - 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis - | 2 -...... - 307 | & mt_log,1,skip_cphf_ev_hyp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_hyperfine_zora.F:324:55: - - 230 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 -...... - 324 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_hyperfine_zora.F:591:60: - - 589 | call ecce_print1('hyperfine isotropic',MT_DBL,isotr,1) - | 2 - 590 | call ecce_print1('hyperfine anisotropy',MT_DBL,aniso,1) - 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -giaofock.F:503:72: - - 503 | cam_beta1 =factor_cam*cam_beta - | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:388:44: - - 388 | & cam_alpha1,cam_beta1,factor_cam - | ^ -note: 'factor_cam' was declared here -giaofock.F:478:72: - - 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb - | ^ -Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:366:23: - - 366 | integer npol,ntot - | ^ -note: 'ntot' was declared here Compiling aoresponse.F... aoresponse_driver.F:215:21: @@ -26379,6 +26371,26 @@ 256 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +giaofock.F:503:72: + + 503 | cam_beta1 =factor_cam*cam_beta + | ^ +Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:388:44: + + 388 | & cam_alpha1,cam_beta1,factor_cam + | ^ +note: 'factor_cam' was declared here +giaofock.F:478:72: + + 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + | ^ +Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:366:23: + + 366 | integer npol,ntot + | ^ +note: 'ntot' was declared here Compiling aor_write_roadata.F... Compiling aoresponse_beta2.F... aoresponse.F:636:58: @@ -26398,6 +26410,30 @@ 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +hnd_hyperfine_zora.F:307:32: + + 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis + | 2 +...... + 307 | & mt_log,1,skip_cphf_ev_hyp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_hyperfine_zora.F:324:55: + + 230 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 +...... + 324 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_hyperfine_zora.F:591:60: + + 589 | call ecce_print1('hyperfine isotropic',MT_DBL,isotr,1) + | 2 + 590 | call ecce_print1('hyperfine anisotropy',MT_DBL,aniso,1) + 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling aor_r1_tensor.F... aoresponse_beta2.F:452:58: @@ -26407,6 +26443,7 @@ 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling aor_r1_tensor_giao.F... fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -26415,55 +26452,21 @@ 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_gshift_zora.F:2750:57: - - 2744 | & mt_log,1,skip_csAOev)) - | 2 -...... - 2750 | status=rtdb_get(rtdb,'prop:shldfile' ,mt_int,1,shldfile) ! for NLMO analysis - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -hnd_gshift_zora.F:4308:19: - - 3123 | & vectors, ! in: MOs - | 2 -...... - 4308 | & g_dens))! in: dummy not used here - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_gshift_zora.F:4337:18: - - 3157 | & vectors, ! in: MOs - | 2 -...... - 4337 | & g_sdens))! in: dummy not used here - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_gshift_zora.F:2151:24: - - 2151 | call ga_print(vectors) - | 1 -...... - 5992 | call ga_print(g_munuEPRdia) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_gshift_zora.F:353:60: +aor_r1_tensor.F:391:72: - 267 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 -...... - 353 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_gshift_zora.F:1141:59: + 391 | & g_temp) ! in : scratch GA array + | ^ +Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] +aor_r1_tensor.F:128:52: - 1139 | call ecce_print1('g-shifts isotropic',MT_DBL,isotr,1) - | 2 - 1140 | call ecce_print1('g-shifts anisotropy',MT_DBL,aniso,1) - 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aor_r1_tensor_giao.F... + 128 | double precision ga_trace_diag,coeffre,coeffim + | ^ +note: 'coeffim' was declared here +Compiling aor_r1_beta.F... +Compiling aor_r1_beta_anl.F... +Compiling giao_b1_movecs.F... +Compiling fiao_b1_movecs.F... +Compiling get_vecB1.F... hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then @@ -26494,44 +26497,27 @@ 37 | double precision a(6),axs(3,3),eig(3),conv2MHz | ^ note: 'conv2mhz' was declared here -Compiling aor_r1_beta.F... -aor_r1_tensor.F:391:72: - - 391 | & g_temp) ! in : scratch GA array - | ^ -Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] -aor_r1_tensor.F:128:52: - - 128 | double precision ga_trace_diag,coeffre,coeffim - | ^ -note: 'coeffim' was declared here -Compiling aor_r1_beta_anl.F... -Compiling giao_b1_movecs.F... -Compiling fiao_b1_movecs.F... -giao_b1_movecs.F:355:26: +fiao_b1_movecs.F:217:26: - 217 | & mt_int, 1,ndata)) call + 159 | & mt_int, 1,ndata)) call | 2 ...... - 355 | & mt_log, 1,.true.)) call + 217 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -fiao_b1_movecs.F:217:26: +giao_b1_movecs.F:355:26: - 159 | & mt_int, 1,ndata)) call + 217 | & mt_int, 1,ndata)) call | 2 ...... - 217 | & mt_log, 1,.true.)) call + 355 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling get_vecB1.F... Compiling get_vecF1.F... Compiling aor_get_fiaoints.F... Compiling aor_get_giaoints.F... Compiling aoresponse_giao_rhs.F... Compiling get_alfaorbeta_reim.F... -Compiling CalcPerturbedTDPmat1.F... -Compiling CalcPerturbedTDPmat1_opt.F... aor_get_giaoints.F:269:61: 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -26540,6 +26526,8 @@ 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling CalcPerturbedTDPmat1.F... +Compiling CalcPerturbedTDPmat1_opt.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -26549,6 +26537,54 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling localization_driver.F... +hnd_gshift_zora.F:2750:57: + + 2744 | & mt_log,1,skip_csAOev)) + | 2 +...... + 2750 | status=rtdb_get(rtdb,'prop:shldfile' ,mt_int,1,shldfile) ! for NLMO analysis + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +hnd_gshift_zora.F:4308:19: + + 3123 | & vectors, ! in: MOs + | 2 +...... + 4308 | & g_dens))! in: dummy not used here + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_gshift_zora.F:4337:18: + + 3157 | & vectors, ! in: MOs + | 2 +...... + 4337 | & g_sdens))! in: dummy not used here + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_gshift_zora.F:2151:24: + + 2151 | call ga_print(vectors) + | 1 +...... + 5992 | call ga_print(g_munuEPRdia) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hnd_gshift_zora.F:353:60: + + 267 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 +...... + 353 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_gshift_zora.F:1141:59: + + 1139 | call ecce_print1('g-shifts isotropic',MT_DBL,isotr,1) + | 2 + 1140 | call ecce_print1('g-shifts anisotropy',MT_DBL,aniso,1) + 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling ibo_localization.F... Compiling pm_localization.F... get_alfaorbeta_reim.F:405:72: @@ -26589,8 +26625,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hnd_vec_write.F... Compiling giao_b1_movecs_tools.F... -Compiling aor_r1_beta_anl_tools.F... -Compiling task_raman.F... get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -26611,6 +26645,8 @@ 206 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here +Compiling aor_r1_beta_anl_tools.F... +Compiling task_raman.F... Compiling raman_input.F... Compiling raman.F... raman_input.F:93:58: @@ -26622,27 +26658,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling waimfile.F... -hnd_gshift_zora.F:5074:34: - - 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, - | ^ -Warning: 'val_ov_coul' is used uninitialized [-Wuninitialized] -hnd_gshift_zora.F:5074:46: - - 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, - | ^ -Warning: 'val_ov_exch' is used uninitialized [-Wuninitialized] -hnd_gshift_zora.F:5074:58: - - 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, - | ^ -Warning: 'val_ov_nojk' is used uninitialized [-Wuninitialized] -hnd_gshift_zora.F:5075:32: - - 5075 | & val_ov_1e,val_ov_eSji - | ^ -Warning: 'val_ov_1e' is used uninitialized [-Wuninitialized] -Compiling hnd_eldmap_grid.F... giao_b1_movecs_tools.F:78:60: 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) @@ -26651,6 +26666,39 @@ 758 | $ calc_type_save)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling hnd_eldmap_grid.F... +waimfile.F:618:61: + + 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) + | 2 +...... + 618 | $ , MT_DBL,1,etot)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +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_eldmap_grid.F:111:35: + + 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) + | 2 +...... + 111 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). ibo_localization.F:633:9: 633 | if(noff+n1 > nbf) call errquit (pname// @@ -26681,33 +26729,6 @@ 66 | integer n1, n2, nsing, noff | ^ note: 'n2' declared here -hnd_eldmap_grid.F:111:35: - - 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) - | 2 -...... - 111 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -waimfile.F:618:61: - - 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) - | 2 -...... - 618 | $ , MT_DBL,1,etot)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -hnd_gshift_zora.F:2125:72: - - 2125 | & natoms,oskel) - | ^ -Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:2058:25: - - 2058 | & l_xyz,k_xyz ! dummy variables - | ^ -note: 'k_xyz' was declared here -Compiling prop_moldenfile.F... raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -26724,34 +26745,9 @@ 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_gshift_zora.F:4939:72: - - 4939 | & natoms,oskel) - | ^ -Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_gshift_zora.F:4881:25: - - 4881 | & l_xyz,k_xyz ! dummy variables - | ^ -note: 'k_xyz' was declared here +Compiling prop_moldenfile.F... Compiling prop_grid.F... Compiling prop_polfromsos.F... -task_raman.F:525:51: - - 487 | & rmmodes*4, rminfo(1,1))) - | 2 -...... - 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_raman.F:1268:14: - - 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 - | 2 -...... - 1268 | $ gamwidth_in)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). prop_grid.F:38:55: 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then @@ -26760,6 +26756,46 @@ 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +hnd_gshift_zora.F:5074:34: + + 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, + | ^ +Warning: 'val_ov_coul' is used uninitialized [-Wuninitialized] +hnd_gshift_zora.F:5074:46: + + 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, + | ^ +Warning: 'val_ov_exch' is used uninitialized [-Wuninitialized] +hnd_gshift_zora.F:5074:58: + + 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, + | ^ +Warning: 'val_ov_nojk' is used uninitialized [-Wuninitialized] +hnd_gshift_zora.F:5075:32: + + 5075 | & val_ov_1e,val_ov_eSji + | ^ +Warning: 'val_ov_1e' is used uninitialized [-Wuninitialized] +hnd_gshift_zora.F:2125:72: + + 2125 | & natoms,oskel) + | ^ +Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] +hnd_gshift_zora.F:2058:25: + + 2058 | & l_xyz,k_xyz ! dummy variables + | ^ +note: 'k_xyz' was declared here +hnd_gshift_zora.F:4939:72: + + 4939 | & natoms,oskel) + | ^ +Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] +hnd_gshift_zora.F:4881:25: + + 4881 | & l_xyz,k_xyz ! dummy variables + | ^ +note: 'k_xyz' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/property' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/property' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libproperty.lock @@ -26865,14 +26901,6 @@ 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -grad_hnd_cos.F:197:23: - - 188 | $ dbl_mb(k_rad)) - | 2 -...... - 197 | $ int_mb(k_efciat))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cosmo_input.F:181:51: 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -26881,6 +26909,14 @@ 181 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grad_hnd_cos.F:197:23: + + 188 | $ dbl_mb(k_rad)) + | 2 +...... + 197 | $ int_mb(k_efciat))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cosmo_charges.F:102:55: 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) @@ -27795,92 +27831,70 @@ 1028 | call scfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dB-new.F:1019:61: +D3dBs_pfft.F:972:24: - 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) - | 2 + 972 | call srfftf(nx,A(1,i),tmpx) + | 1 ...... - 1019 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-new.F:1080:61: + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:972:31: - 1053 | call Parallel_shared_vector_copy(.true.,2*nfft3d_map(nb),A,B) - | 2 + 972 | call srfftf(nx,A(1,i),tmpx) + | 1 ...... - 1080 | call Parallel_shared_vector_copy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-new.F:1080:63: + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:27: - 1053 | call Parallel_shared_vector_copy(.true.,2*nfft3d_map(nb),A,B) - | 2 + 1257 | call scfftf(ny,A(1,i),tmpy) + | 1 ...... - 1080 | call Parallel_shared_vector_copy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-new.F:1709:72: - - 1709 | call cshift1_fftb(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) -D3dB-new.F:1718:72: - - 1718 | call zeroend_fftb(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) -D3dB-new.F:1804:72: - - 1804 | call cshift1_fftb(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) -D3dB-new.F:1810:72: - - 1810 | call zeroend_fftb(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) -D3dB-new.F:1839:31: + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:34: - 1714 | call drfftb(nx(nb),A(indx),dcpl_mb(tmpx(1,nb))) - | 2 + 1257 | call scfftf(ny,A(1,i),tmpy) + | 1 ...... - 1839 | 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:1856:31: + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1694:27: - 1601 | call dcfftb(nz(nb),dcpl_mb(tmp2(1)),dcpl_mb(tmpz(1,nb))) - | 2 + 1694 | call scfftb(nz,A(1,i),tmpz) + | 1 ...... - 1856 | call dcfftb(ny,A(1,i),tmpy) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-new.F:2249:72: - - 2249 | call cshift_fftf(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) -D3dB-new.F:2409:72: + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1694:34: - 2409 | call cshift_fftf(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) -D3dB-new.F:2491:31: + 1694 | call scfftb(nz,A(1,i),tmpz) + | 1 +...... + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1987:24: - 2247 | call drfftf(nx(nb),A((j-1)*nxh+1),dcpl_mb(tmpx(1,nb)+offset)) - | 2 + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) + | 2 ...... - 2491 | call drfftf(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:2508:31: + 1987 | call srfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1987:31: - 2304 | > dcpl_mb(tmpy(1,nb)+offset)) - | 2 + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) + | 2 ...... - 2508 | call dcfftf(ny,A(1,i),tmpy) + 1987 | call srfftb(nx,A(1,i),tmpx) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +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) @@ -27953,70 +27967,92 @@ 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_pfft.F:972:24: +D3dB-new.F:1019:61: - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 + 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) + | 2 ...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:972:31: + 1019 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB-new.F:1080:61: - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 + 1053 | call Parallel_shared_vector_copy(.true.,2*nfft3d_map(nb),A,B) + | 2 ...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:27: + 1080 | call Parallel_shared_vector_copy(.true.,n2ft3d_map(nb),A,B) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB-new.F:1080:63: - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 + 1053 | call Parallel_shared_vector_copy(.true.,2*nfft3d_map(nb),A,B) + | 2 ...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:34: + 1080 | call Parallel_shared_vector_copy(.true.,n2ft3d_map(nb),A,B) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB-new.F:1709:72: - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 -...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:27: + 1709 | call cshift1_fftb(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) +D3dB-new.F:1718:72: - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 + 1718 | call zeroend_fftb(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) +D3dB-new.F:1804:72: + + 1804 | call cshift1_fftb(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) +D3dB-new.F:1810:72: + + 1810 | call zeroend_fftb(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) +D3dB-new.F:1839:31: + + 1714 | call drfftb(nx(nb),A(indx),dcpl_mb(tmpx(1,nb))) + | 2 ...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:34: + 1839 | 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:1856:31: - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 + 1601 | call dcfftb(nz(nb),dcpl_mb(tmp2(1)),dcpl_mb(tmpz(1,nb))) + | 2 ...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:24: + 1856 | call dcfftb(ny,A(1,i),tmpy) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB-new.F:2249:72: - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 + 2249 | call cshift_fftf(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) +D3dB-new.F:2409:72: + + 2409 | call cshift_fftf(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) +D3dB-new.F:2491:31: + + 2247 | call drfftf(nx(nb),A((j-1)*nxh+1),dcpl_mb(tmpx(1,nb)+offset)) + | 2 ...... - 1987 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:31: + 2491 | call drfftf(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:2508:31: - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 + 2304 | > dcpl_mb(tmpy(1,nb)+offset)) + | 2 ...... - 1987 | call srfftb(nx,A(1,i),tmpx) + 2508 | call dcfftf(ny,A(1,i),tmpy) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +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)), @@ -28919,39 +28955,6 @@ Compiling psi_get_version.F... Compiling psi_get_header.F... Compiling cpsi_get_header.F... -Compiling rho_check_header.F... -Compiling get_psp_type.F... -cpsi_get_header.F:45:22: - - 44 | call iread(4,version,1) - | 2 - 45 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:48:22: - - 44 | call iread(4,version,1) - | 2 -...... - 48 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:57:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 56 | msglen = 3 - 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:63:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:53:25: 52 | call iread(4,version,1) @@ -28983,21 +28986,6 @@ 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_check_header.F:58:25: - - 57 | call iread(4,version,1) - | 2 - 58 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_check_header.F:80:52: - - 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:124:22: 52 | call iread(4,version,1) @@ -29157,6 +29145,54 @@ 383 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rho_check_header.F... +cpsi_get_header.F:45:22: + + 44 | call iread(4,version,1) + | 2 + 45 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:48:22: + + 44 | call iread(4,version,1) + | 2 +...... + 48 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:57:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 56 | msglen = 3 + 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:63:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling get_psp_type.F... +rho_check_header.F:58:25: + + 57 | call iread(4,version,1) + | 2 + 58 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_check_header.F:80:52: + + 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) control.F:4968:26: 4968 | > dbl_mb(kvs(1))) @@ -29508,12 +29544,12 @@ 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... Compiling unfold.f... +Compiling incell3.f... Compiling xyz.F... Compiling ion.F... Compiling katm_list.F... @@ -29772,17 +29808,6 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ -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; - | ^~ In file included from pspsolve.c:19: rpspsolve.c: In function 'rpspsolve_': rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] @@ -29797,6 +29822,13 @@ rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] 66 | int i, j, k, l, p, Nlinear, Nvalence; | ^ +teter_parse.c: In function 'teter_parse_': +teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 101 | int argc; + | ^~~~ +teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] + 90 | double r0,xx; + | ^~ qmmm_parse.c: In function 'qmmm_parse_': qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 93 | int argc; @@ -29805,6 +29837,18 @@ 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; | ^~~~~~~ carter_parse.c: In function 'carter_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; + | ^~~~ +Compiling grids.c... +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; + | ^ carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; | ^~~~ @@ -29865,14 +29909,6 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ -get_word.c: In function 'get_line': -get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] - 33 | if (c=='\n') - | ^ -get_word.c:28:11: note: 'c' was declared here - 28 | int c,i; - | ^ -Compiling grids.c... grids.c: In function 'dealloc_Grid': grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] 142 | printf(" address: %lx\n", grid); @@ -29915,6 +29951,7 @@ 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; | ^~ +Compiling dft.c... dirac.c: In function 'R_Dirac': dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] 43 | L2, L0, @@ -29936,13 +29973,11 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ -Compiling dft.c... dft.c: In function 'R_Screening_Cut': dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] 140 | int k,NN,n0,n1=0; | ^~ Compiling hartree.c... -Compiling dirac_exchange.c... dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] 162 | m = (v1-v0)/(r1-r0); | ~~~^~~~ @@ -29955,8 +29990,8 @@ dft.c:141:21: note: 'v0' was declared here 141 | double r0,r1=0.0,v0,v1=0.0,m,b; | ^~ +Compiling dirac_exchange.c... Compiling perdew_wang.c... -Compiling perdew_zunger.c... perdew_wang.c: In function 'R_Perdew_Wang': perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 46 | double sevensixth; @@ -29964,6 +29999,8 @@ perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 45 | double onesixth; | ^~~~~~~~ +Compiling perdew_zunger.c... +Compiling vosko.c... perdew_zunger.c: In function 'R_Perdew_Zunger': perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 56 | double two_to_onethird; @@ -29974,9 +30011,26 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ -Compiling vosko.c... +vosko.c: In function 'R_Vosko': +vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] + 86 | double two_to_onethird; + | ^~~~~~~~~~~~~~~ +vosko.c:85:40: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 85 | double onesixth,onethird,fourthird,twothird; + | ^~~~~~~~ +vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] + 85 | double onesixth,onethird,fourthird,twothird; + | ^~~~~~~~~ Compiling pbe_exchange.c... Compiling pbe_correlation.c... +Compiling revpbe_exchange.c... +schrodin.c: In function 'R_Schrodinger': +schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] + 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +schrodin.c:46:16: note: 'de' was declared here + 46 | double E, de, + | ^~ 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; @@ -29988,24 +30042,20 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ -vosko.c: In function 'R_Vosko': -vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] - 86 | double two_to_onethird; - | ^~~~~~~~~~~~~~~ -vosko.c:85:40: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 85 | double onesixth,onethird,fourthird,twothird; - | ^~~~~~~~ -vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] - 85 | double onesixth,onethird,fourthird,twothird; - | ^~~~~~~~~ -Compiling revpbe_exchange.c... -Compiling revpbe_correlation.c... -Compiling becke_exchange.c... revpbe_exchange.c: In function 'R_revPBE_Exchange': revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ +Compiling revpbe_correlation.c... +Compiling becke_exchange.c... +Compiling lyp_correlation.c... revpbe_correlation.c: In function 'R_revPBE_Correlation': +revpbe_correlation.c:52:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] + 52 | double sevensixth; + | ^~~~~~~~~~ +revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 51 | double onesixth; + | ^~~~~~~~ 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; @@ -30040,19 +30090,6 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ -revpbe_correlation.c:52:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] - 52 | double sevensixth; - | ^~~~~~~~~~ -revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 51 | double onesixth; - | ^~~~~~~~ -Compiling lyp_correlation.c... -Compiling hamann.c... -pspsolve.c: In function 'pspsolve_': -pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] - 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; - | ^~~~~~~~~~ -Compiling troullier.c... lyp_correlation.c: In function 'R_LYP_Correlation': lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] 37 | double norm; @@ -30060,34 +30097,22 @@ lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] 27 | double smallnumber; | ^~~~~~~~~~~ -Compiling xpansion.c... +Compiling hamann.c... +Compiling troullier.c... troullier.c: In function 'solve_Troullier': troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 191 | double al,amesh,rmax,Zion; | ^~~~~ +Compiling xpansion.c... Compiling gaussj.c... -schrodin.c: In function 'R_Schrodinger': -schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] - 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -schrodin.c:46:16: note: 'de' was declared here - 46 | double E, de, - | ^~ Compiling vanderbilt.c... Compiling xpansion2.c... -gaussj.c: In function 'gaussj': -gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] - 62 | if (irow != icol) - | ^ -gaussj.c:27:9: note: 'icol' was declared here - 27 | int icol,irow; - | ^~~~ -gaussj.c:62:12: warning: 'irow' may be used uninitialized [-Wmaybe-uninitialized] - 62 | if (irow != icol) - | ^ -gaussj.c:27:14: note: 'irow' was declared here - 27 | int icol,irow; - | ^~~~ +pspsolve.c: In function 'pspsolve_': +pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] + 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; + | ^~~~~~~~~~ +Compiling psp1d.c... +Compiling generate_rho_semicore.c... vanderbilt.c: In function 'solve_Vanderbilt': vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 209 | double al,amesh,Zion; @@ -30108,9 +30133,19 @@ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -Compiling psp1d.c... -Compiling generate_rho_semicore.c... -Compiling debug.c... +gaussj.c: In function 'gaussj': +gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] + 62 | if (irow != icol) + | ^ +gaussj.c:27:9: note: 'icol' was declared here + 27 | int icol,irow; + | ^~~~ +gaussj.c:62:12: warning: 'irow' may be used uninitialized [-Wmaybe-uninitialized] + 62 | if (irow != icol) + | ^ +gaussj.c:27:14: note: 'irow' was declared here + 27 | int icol,irow; + | ^~~~ hamann.c: In function 'solve_Hamann': hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 455 | R_Screening_Cut(Vc); @@ -30118,20 +30153,20 @@ hamann.c:209:23: note: 'w1l_prime' was declared here 209 | double *w1l,*w1l_prime, | ^~~~~~~~~ +Compiling debug.c... Compiling rhamann.c... +Compiling rtroullier.c... +Compiling rpsp.c... +rtroullier.c: In function 'solve_RelTroullier': +rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 173 | double al, amesh, rmax, Zion; + | ^~~~~ rhamann.c: In function 'Suggested_Param_RelHamann': rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; | ^~~~ -Compiling rtroullier.c... -Compiling rpsp.c... -xpansion.c: In function 'get_c0_c10': -xpansion.c:341:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] - 341 | ddelta = -fdnew*ddelta/(fdnew-fdold); - | ~~~~~~^~~~~~~ -xpansion.c:281:12: note: 'ddelta' was declared here - 281 | double ddelta; - | ^~~~~~ +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; @@ -30149,6 +30184,13 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ +xpansion.c: In function 'get_c0_c10': +xpansion.c:341:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] + 341 | ddelta = -fdnew*ddelta/(fdnew-fdold); + | ~~~~~~^~~~~~~ +xpansion.c:281:12: note: 'ddelta' was declared here + 281 | double ddelta; + | ^~~~~~ xpansion.c: In function 'get_c0_c12': xpansion.c:434:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] 434 | ddelta = -fdnew*ddelta/(fdnew-fdold); @@ -30156,12 +30198,6 @@ xpansion.c:376:12: note: 'ddelta' was declared here 376 | double ddelta; | ^~~~~~ -rtroullier.c: In function 'solve_RelTroullier': -rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 173 | double al, amesh, rmax, Zion; - | ^~~~~ -Making all in paw_atom -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' 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); @@ -30179,32 +30215,9 @@ Compiling paw_orbitals.c... Compiling paw_kinetic_energy.c... Compiling paw_potential.c... -Compiling paw_vosko.c... Compiling paw_dirac_exchange.c... +Compiling paw_vosko.c... Compiling paw_hartree.c... -paw_scattering.c: In function 'paw_solve_paw_scattering': -paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 110 | int Ngrid; - | ^~~~~ -paw_basis.c: In function 'paw_init_paw_basis': -paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 116 | double *rgrid; - | ^~~~~ -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_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:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] - 843 | double max_phi; - | ^~~~~~~ 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); @@ -30359,18 +30372,41 @@ paw_atom_driver.c:75:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ -paw_basis.c: In function 'paw_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_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_atom.c: In function 'paw_init_paw_atom': +paw_basis.c: In function 'paw_generate_projectors_vanderbilt': paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 356 | node, | ^~~~ +paw_atom.c: In function 'paw_init_paw_atom': +paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] + 645 | double max_phi; + | ^~~~~~~ paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 316 | double *rgrid; | ^~~~~ +paw_basis.c: In function 'paw_generate_projectors_blochl': +paw_orbitals.c: In function 'paw_solve_scattering_orbitals': +paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] + 854 | double **test_matrix; + | ^~~~~~~~~~~ +paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 453 | double *rgrid; + | ^~~~~ +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_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); @@ -30390,6 +30426,15 @@ Compiling paw_my_constants.c... Compiling paw_utilities.c... Compiling paw_output.c... +Compiling paw_sdir.c... +Compiling paw_my_memory.c... +paw_output.c: In function 'paw_generate_basis_file': +paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] + 39 | double** psi_ps0; + | ^~~~~~~ +paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] + 26 | double tmp; + | ^~~ paw_orbitals.c: In function 'paw_print_orbitals_to_file': paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); @@ -30418,15 +30463,6 @@ paw_orbitals.c:729:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Compiling paw_sdir.c... -Compiling paw_my_memory.c... -paw_output.c: In function 'paw_generate_basis_file': -paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] - 39 | double** psi_ps0; - | ^~~~~~~ -paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] - 26 | double tmp; - | ^~~ paw_basis.c: In function 'paw_print_basis_to_file': paw_basis.c:1217:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); @@ -30467,12 +30503,12 @@ Making all in paw_utilities make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_filefind.F... Compiling nwpw_scratch.F... Compiling nwpw_list.F... Compiling nwpw_scf_mixing.F... Compiling nwpw_spline.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_interp.F... Compiling kerker_G.F... Compiling cpmd_properties.F... @@ -30480,6 +30516,7 @@ Compiling pair_dist.F... Compiling pair_dist2.F... Compiling pair_distab.F... +Compiling auto_corr.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -30495,7 +30532,6 @@ 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 auto_corr.F... Compiling generate_unfolded_xyz.F... Compiling matrix.f... Compiling simp.F... @@ -30514,7 +30550,6 @@ Compiling butter.F... Compiling print_elapsed_time.F... Compiling log_integrate.F... -Compiling nwpw_parse.F... cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) @@ -30523,12 +30558,12 @@ 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling nwpw_parse.F... Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... Compiling nwpw_double_factorial.F... Compiling nwpw_kbpp_ray.F... Compiling nwpw_talker.c... -Compiling nwpw_expression.F... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -30537,6 +30572,9 @@ 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_expression.F... +Compiling nwpw_emachine.c... +Compiling BA_memory.F... nwpw_talker.c: In function 'nwpw_talker_': nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] 62 | int sock = 0, valread; @@ -30545,7 +30583,7 @@ nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] 250 | int sock = 0, valread; | ^~~~~~~ -Compiling nwpw_emachine.c... +Compiling btdb.F... nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -30570,12 +30608,6 @@ 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling BA_memory.F... -Compiling btdb.F... -Compiling beom.F... -Compiling task_paulsmatrix.F... -Compiling nwpw_cosmo.F... -Compiling nwpw_born.F... nwpw_emachine.c: In function 'nwpw_gencode': nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; @@ -30595,24 +30627,12 @@ nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] 971 | int i; | ^ +Compiling beom.F... +Compiling task_paulsmatrix.F... +Compiling nwpw_cosmo.F... +Compiling nwpw_born.F... Compiling nwpw_cdft.F... Compiling nwpw_fftpack3d.F... -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_cdft.F:65:32: - - 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) - | 2 -...... - 65 | > nion,dbl_mb(qcdft(1)))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwpw_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) @@ -30637,6 +30657,14 @@ 250 | call jcopy(nz,A(indx),inc3c,tmp,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_cdft.F:65:32: + + 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) + | 2 +...... + 65 | > nion,dbl_mb(qcdft(1)))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwpw_fftpack3d.F:251:24: 55 | call dcfftb(nz,tmp,tmp(tz)) @@ -30669,6 +30697,14 @@ 344 | call dcfftf(nx,tmp,tmp(tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_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)) @@ -30736,14 +30772,14 @@ Compiling nwpw_gaunt.F... Compiling nwpw_compcharge.F... Compiling nwpw_gintegrals3.F... -Compiling nwpw_vosko.F... Compiling nwpw_xc.F... +Compiling nwpw_vosko.F... Compiling nwpw_gga.F... Compiling nwpw_SpecialKummer.F... Compiling nwpw_GaussBessel.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities' Compiling nwpw_WGaussian.F... Compiling nwpw_gauss_weights.F... +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -32251,10 +32287,9 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/FMM' Making all in md_xs make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs' -Making all in FEFF6L make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs' +Making all in FEFF6L make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs/FEFF6L' -Compiling feff6Lib.F... Compiling md_xs_input.F... Compiling md_xs.F... md_xs_input.F:125:50: @@ -32297,6 +32332,17 @@ 452 | if (.not.btdb_get(rtdb,'md_xs:rmax',mt_dbl,1,rmax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling feff6Lib.F... +md_xs.F:271:13: + + 271 | if (mc_algorithm.eq.0) then + | ^ +Warning: 'mc_algorithm' may be used uninitialized [-Wmaybe-uninitialized] +md_xs.F:39:66: + + 39 | integer seed,mc_napply,mc_ngroups,mc_group_size,mc_algorithm + | ^ +note: 'mc_algorithm' was declared here feff6Lib.F:163:19: 163 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, @@ -32332,16 +32378,7 @@ 4014 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, | 1 Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -md_xs.F:271:13: - - 271 | if (mc_algorithm.eq.0) then - | ^ -Warning: 'mc_algorithm' may be used uninitialized [-Wmaybe-uninitialized] -md_xs.F:39:66: - - 39 | integer seed,mc_napply,mc_ngroups,mc_group_size,mc_algorithm - | ^ -note: 'mc_algorithm' was declared here +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs' feff6Lib.F:11528:72: 11528 | fz1 = fzn+20.0d0*(fz3-fzn)*(blx-xbl+0.05d0) @@ -32352,7 +32389,6 @@ 11512 | xbl = 0.05d0 * (xjbl-1.0d0) - 8.8d0 | ^ note: 'xbl' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs' feff6Lib.F:2111:72: 2111 | xk0 = delk * (i-1) + xkmin @@ -32479,9 +32515,6 @@ Compiling nwpwxc_vdw3b.F... Compiling nwpwxc_vdw3c.F... Compiling nwpwxcP_xc_b97.c... -Compiling nwpwxc_x_b97.F... -Compiling nwpwxc_c_b97.F... -Compiling nwpwxc_xc_kt1.F... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; @@ -32489,11 +32522,14 @@ 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_b97.F... +Compiling nwpwxc_c_b97.F... nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) | 1 Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' +Compiling nwpwxc_xc_kt1.F... nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -32502,6 +32538,7 @@ 509 | if (np.gt.1) call GA_DGOP(9+MSGDBL,cc6ab,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling nwpwxc_c_spbe.F... nwpwxc_vdw3c.F:612:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -32574,17 +32611,8 @@ 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling nwpwxc_c_spbe.F... -nwpwxc_vdw3b.F:1337:6: - - 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) - | ^ -Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] 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... 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; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -32597,10 +32625,18 @@ nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here 552 | double Gec_a0_ra,Gec_a0_rara; | ^~~~~~~~~ +Compiling nwpwxc_c_perdew86.F... +nwpwxc_vdw3b.F:1337:6: + + 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] +Compiling nwpwxc_x_pw91.F... +Compiling nwpwxc_x_pw6.F... Compiling nwpwxc_x_b86b.F... Compiling nwpwxc_x_scan.F... -./build_dftd3a.sh Compiling nwpwxc_c_scan.F... +./build_dftd3a.sh using existing dftd3.tgz patching file nwpwxc_vdw3a.F Compiling nwpwxc_vdw3a.F... @@ -32850,6 +32886,69 @@ 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psi_write.F:105:26: + + 104 | call iwrite(6,version,1) + | 2 + 105 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:108:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 108 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:264:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 264 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:267:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 267 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:425:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 425 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:428:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 428 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:583:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 583 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:586:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 586 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:93:25: 92 | call iread(5,version,1) @@ -32979,69 +33078,7 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rho_read.F... Compiling v_psi_read.F... -psi_write.F:105:26: - - 104 | call iwrite(6,version,1) - | 2 - 105 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:108:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 108 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:264:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 264 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:267:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 267 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:425:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 425 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:428:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 428 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:583:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 583 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:586:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 586 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling v_psi_write.F... rho_read.F:82:25: 81 | call iread(5,version,1) @@ -33057,7 +33094,6 @@ 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_psi_write.F... v_psi_read.F:89:22: 88 | call iread(5,version,1) @@ -33107,6 +33143,7 @@ Compiling psi_new.F... Compiling v_psi_new.F... Compiling psi_history.F... +Compiling psi_write_filename.F... psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) @@ -33115,8 +33152,40 @@ 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling psi_write_filename.F... +psi_write_filename.F:92:26: + + 91 | call iwrite(6,version,1) + | 2 + 92 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:95:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 95 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:243:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 243 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:246:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 246 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling psi_read_filename.F... +Compiling polarizability.F... +Compiling berry_phase_pol.F... psi_read_filename.F:76:22: 75 | call iread(5,version,1) @@ -33180,39 +33249,6 @@ 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling polarizability.F... -psi_write_filename.F:92:26: - - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:95:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 95 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:243:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 243 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:246:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 246 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling berry_phase_pol.F... Compiling rho_symmetrizer.F... psi.F:5852:40: @@ -33664,34 +33700,6 @@ 399 | call D3dB_rc_fft3f(2,dcpl_mb(tmpx(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -coulomb_screened.F:83:32: - - 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) - | 2 - 83 | call ycopy(nfft3d,0.0d0,0,dbl_mb(gk2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -coulomb_screened.F:801:72: - - 801 | call sub_coulomb_screened_init_print(dcpl_mb(tmp1(1)),rcut,pp) - | 1 -Warning: Type mismatch in argument 'vc' at (1); passed COMPLEX(8) to REAL(8) -coulomb_screened.F:1051:24: - - 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) - | 2 -...... - 1051 | call ycopy(n2ft3d,dcpl_mb(gk(1)), 1,dbl_mb(gr(1)), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -coulomb_screened.F:1080:32: - - 149 | call D3dB_r_SMul1(1,scal1,dcpl_mb(gk(1))) - | 2 -...... - 1080 | call D3dB_r_SMul1(1,scal1,dbl_mb(gr(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). coulomb_screened_small.F:83:32: 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) @@ -33739,6 +33747,34 @@ 522 | call Pack_tt_dot(2,real_mb(tmp1(1)),real_mb(svc_indx),ec) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/REAL(8)). +coulomb_screened.F:83:32: + + 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) + | 2 + 83 | call ycopy(nfft3d,0.0d0,0,dbl_mb(gk2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +coulomb_screened.F:801:72: + + 801 | call sub_coulomb_screened_init_print(dcpl_mb(tmp1(1)),rcut,pp) + | 1 +Warning: Type mismatch in argument 'vc' at (1); passed COMPLEX(8) to REAL(8) +coulomb_screened.F:1051:24: + + 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) + | 2 +...... + 1051 | call ycopy(n2ft3d,dcpl_mb(gk(1)), 1,dbl_mb(gr(1)), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +coulomb_screened.F:1080:32: + + 149 | call D3dB_r_SMul1(1,scal1,dcpl_mb(gk(1))) + | 2 +...... + 1080 | call D3dB_r_SMul1(1,scal1,dbl_mb(gr(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/coulomb' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/coulomb' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -33753,6 +33789,7 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_all.F... +make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_exc.F... Compiling v_dirac.F... Compiling v_mexc.F... @@ -33902,8 +33939,6 @@ note: 'xfdn' declared here Compiling bnl2007_x.F... Compiling hsepbe.F... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -Compiling beef_gga.f... v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -33944,6 +33979,7 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here +Compiling beef_gga.f... Compiling pw92c.f... Compiling vs98.f... Compiling tpss03.f... @@ -34315,26 +34351,6 @@ 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))) @@ -34365,6 +34381,26 @@ 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) @@ -35087,6 +35123,14 @@ 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F:91:36: + + 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) + | 2 +...... + 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs2.F:102:51: 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) @@ -35095,13 +35139,13 @@ 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: +pspw_lmbfgs3.F:80:40: - 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) - | 2 + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 ...... - 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),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_lmbfgs.F:93:40: @@ -35111,14 +35155,6 @@ 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs3.F: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_lmbfgs.F:111:25: 99 | > dbl_mb(ss(1)), @@ -35127,14 +35163,6 @@ 111 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs.F:116:39: - - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs3.F:93:25: 86 | > dbl_mb(ss(1)), @@ -35143,6 +35171,14 @@ 93 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs.F:116:39: + + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs.F:116:55: 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) @@ -35285,6 +35321,14 @@ Compiling kbppv3-stress.F... Compiling setup_kbpp.f... Compiling kbpp_ray.F... +psp_formatter_input.F:238:36: + + 192 | > mt_int,1,kbpp_number)) + | 2 +...... + 238 | > mt_dbl,1,rlocal)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hghppv1.F:121:27: 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -35333,14 +35377,6 @@ 382 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp_formatter_input.F:238:36: - - 192 | > mt_int,1,kbpp_number)) - | 2 -...... - 238 | > mt_dbl,1,rlocal)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). kbppv3-stress.F:100:27: 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -35364,6 +35400,86 @@ 322 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psp_stress_formatter.F:79:33: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 79 | > mt_dbl,1,rlocal) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +psp_stress_formatter.F:108:58: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3.F:110:48: + + 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3.F:371:23: + + 369 | call iwrite(2,psp_type,1) + | 2 + 370 | call iwrite(2,version,1) + 371 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3.F:374:23: + + 372 | call dwrite(2,unita,9) + | 2 + 373 | call cwrite(2,atom,2) + 374 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:375:23: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 375 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:392:41: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 392 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:393:23: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 393 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psp_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) pawppv1.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -35468,86 +35584,6 @@ 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp_formatter.F:78:33: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 78 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_formatter.F:98:58: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_stress_formatter.F:79:33: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 79 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_stress_formatter.F:108:58: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3.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) Compiling integrate_kbppv3.f... Compiling integrate_kbppv3_new.f... Compiling integrate_kbppv3_ray.f... @@ -35632,6 +35668,7 @@ 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling integrate_kbppv3d.f... kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -35655,7 +35692,6 @@ 321 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbppv3d.f... Compiling integrate_d_stress.F... Compiling integrate_kbppv3d_new.f... Compiling integrate_d_stress_new.F... @@ -35668,7 +35704,6 @@ 124 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling kbppv3e_stress.F... kbppv3e.F:125:49: 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) @@ -35717,8 +35752,8 @@ 426 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling kbppv3e_stress.F... Compiling integrate_kbppv3e.f... -Compiling integrate_kbppv3e_new.f... kbppv3e_stress.F:112:48: 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -35742,6 +35777,7 @@ 342 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbppv3e_new.f... Compiling integrate_kbppv3e_ray.f... kbppv3d.F:297:72: @@ -35828,6 +35864,31 @@ Compiling wvfnc_convert_restricted.F... Compiling v_wvfnc_init_input.F... Compiling v_wvfnc_init.F... +Compiling v_wvfnc_new.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) @@ -35835,45 +35896,21 @@ 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: +v_wvfnc_init_input.F:154:35: - 66 | call iread(5,version,1) - | 2 + 144 | > mt_int,1,nup)) + | 2 ...... - 70 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:82:20: - - 81 | call iwrite(6,version,1) - | 2 - 82 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:85:20: + 154 | > 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: - 81 | call iwrite(6,version,1) - | 2 -...... - 85 | call iwrite(6,ne,2) - | 1 + 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_reformat.F:122:24: - - 68 | call dread(5,unita,9) - | 2 -...... - 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_reformat.F:123:24: - - 83 | call dwrite(6,unita2,9) - | 2 -...... - 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_ionize.F:84:19: 83 | call iread(5,version,1) @@ -35881,6 +35918,21 @@ 84 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_convert_restricted.F:63:19: + + 59 | call iread(5,version,1) + | 2 +...... + 63 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_convert_restricted.F:78:20: + + 77 | call iwrite(6,version,1) + | 2 + 78 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_ionize.F:87:19: 83 | call iread(5,version,1) @@ -35889,6 +35941,14 @@ 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: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_ionize.F:102:20: 101 | call iwrite(6,version,1) @@ -35904,6 +35964,14 @@ 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: + + 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:128:23: 85 | call dread(5,unita,9) @@ -35912,6 +35980,30 @@ 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_convert_restricted.F:118:19: + + 59 | call iread(5,version,1) + | 2 +...... + 118 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_ionize.F:134:26: 103 | call dwrite(6,unita,9) @@ -35920,14 +36012,37 @@ 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_init_input.F:244:43: +wvfnc_init.F:56:57: - 234 | > mt_int,1,nup)) - | 2 + 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) + | 2 ...... - 244 | > mt_int,(4*nup+1),up_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) + 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_init.F:115:20: + + 114 | call iwrite(6,version,1) + | 2 + 115 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_init.F:118:20: + + 114 | call iwrite(6,version,1) + | 2 +...... + 118 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_init.F:141:22: + + 116 | call dwrite(6,unita,9) + | 2 +...... + 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_expander.F:63:19: 62 | call iread(5,version,1) @@ -35974,23 +36089,45 @@ 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_init_input.F:249:45: +wvfnc_reformat.F:70:19: - 234 | > mt_int,1,nup)) - | 2 + 66 | call iread(5,version,1) + | 2 ...... - 249 | > mt_int,(4*ndown+1),down_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -wvfnc_init_input.F:254:35: + 70 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:82:20: - 234 | > mt_int,1,nup)) - | 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 ...... - 254 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling v_wvfnc_new.F... + 85 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:122:24: + + 68 | call dread(5,unita,9) + | 2 +...... + 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_reformat.F:123:24: + + 83 | call dwrite(6,unita2,9) + | 2 +...... + 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_new.F:169:20: 168 | call iwrite(6,version,1) @@ -36038,22 +36175,6 @@ 301 | call dwrite(6,fx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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.F:56:57: - - 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -36164,91 +36285,6 @@ 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:115:20: - - 114 | call iwrite(6,version,1) - | 2 - 115 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:118:20: - - 114 | call iwrite(6,version,1) - | 2 -...... - 118 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:141:22: - - 116 | call dwrite(6,unita,9) - | 2 -...... - 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:60:19: - - 59 | call iread(5,version,1) - | 2 - 60 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:63:19: - - 59 | call iread(5,version,1) - | 2 -...... - 63 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:78:20: - - 77 | call iwrite(6,version,1) - | 2 - 78 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:81:20: - - 77 | call iwrite(6,version,1) - | 2 -...... - 81 | call iwrite(6,nne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:102:23: - - 61 | call dread(5,unita,9) - | 2 -...... - 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:105:24: - - 79 | call dwrite(6,unita,9) - | 2 -...... - 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:115:19: - - 59 | call iread(5,version,1) - | 2 -...... - 115 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:118:19: - - 59 | call iread(5,version,1) - | 2 -...... - 118 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_wvfnc_init.F:46:59: 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) @@ -36304,6 +36340,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling pspw_wannier_input.F... +Compiling pspw_wannier.F... pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) @@ -36312,7 +36349,6 @@ 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling pspw_wannier.F... Compiling silvestrelli_overlap.F... Compiling silvestrelli_minimize.F... Compiling pspw_wannier_old.F... @@ -36329,18 +36365,6 @@ 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here -Compiling pspw_translate.F... -silvestrelli_overlap_old.F:53:72: - - 53 | psic = rgrid(1) - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:22: - - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis - | ^ -note: 'rgrid' declared here -Compiling expand_cell.F... pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -36357,17 +36381,19 @@ 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling wvfnc_expand_cell.F... -silvestrelli_overlap.F:187:72: +Compiling pspw_translate.F... +silvestrelli_overlap_old.F:53:72: - 187 | psis = rgrid(1) + n2ft3d + 53 | psic = rgrid(1) | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:168:22: +silvestrelli_overlap_old.F:38:22: - 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis | ^ note: 'rgrid' declared here +Compiling expand_cell.F... +Compiling wvfnc_expand_cell.F... wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -36414,6 +36440,16 @@ 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +silvestrelli_overlap.F:187:72: + + 187 | psis = rgrid(1) + n2ft3d + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap.F:168:22: + + 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + | ^ +note: 'rgrid' declared here expand_cell.F:51:44: 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) @@ -36424,27 +36460,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling band_reformat_c_wvfnc.F... Compiling makenodefunctions.F... -makenodefunctions.F:113:72: - - 113 | call psi_derivative_f(itype,gx,gy,gz,psir) - | 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)). band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -36531,6 +36546,11 @@ 346 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +makenodefunctions.F:113:72: + + 113 | call psi_derivative_f(itype,gx,gy,gz,psir) + | 1 +Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) band_reformat_c_wvfnc.F:349:19: 48 | call iread(5,version,1) @@ -36539,6 +36559,22 @@ 349 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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)). band_reformat_c_wvfnc.F:364:20: 66 | call iwrite(6,version,1) @@ -36572,15 +36608,15 @@ Compiling cpmdv5.F... Compiling mmsdv1.F... Compiling inner_loop_md.F... -Compiling psi_lmbda.f... Compiling mm_loop.F... +Compiling psi_lmbda.f... Compiling psi_lmbda_sic.f... +Compiling psi_lmbda_paw.f... cpsdv5.F:790:2: 790 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] -Compiling psi_lmbda_paw.f... Compiling psi_lmbda2.f... Compiling psi_lmbda3.f... cpsd_input.F:136:54: @@ -36591,7 +36627,6 @@ 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling psi_lmbda_omp.F... inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -36632,6 +36667,7 @@ 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling psi_lmbda_omp.F... cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) @@ -36653,22 +36689,6 @@ Compiling pspw_et.F... Compiling runsocket.F... Compiling inner_loop.F... -cpsdv5.F:995:19: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 995 | > dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsdv5.F:996:19: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 996 | > dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) @@ -36685,6 +36705,22 @@ 148 | call nwpw_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +cpsdv5.F:995:19: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 995 | > dcpl_mb(psi1(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsdv5.F:996:19: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 996 | > dcpl_mb(psi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop.F:477:27: 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -36724,14 +36760,15 @@ Compiling pspw_noit_energy.F... Compiling pspw_energy.F... Compiling pspw_gradient.F... +cgsd_input.F:445:54: + + 437 | > frac_coord) + | 2 +...... + 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling pspw_bq_gradient.F... -Compiling pspw_stress.F... -Compiling cgsdv5.F... -Compiling cgmontecarlov1.F... -Compiling cgoptimize1.F... -Compiling cgmdv5.F... -Compiling mmmdv1.F... -Compiling cgsd_noit_energy.F... pspw_energy.F:65:51: 49 | > runme)) @@ -36748,16 +36785,13 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -cgsd_input.F:445:54: - - 437 | > frac_coord) - | 2 -...... - 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling cgsd_energy.F... -Compiling cgsd_excited.F... +Compiling pspw_stress.F... +Compiling cgsdv5.F... +Compiling cgmontecarlov1.F... +Compiling cgoptimize1.F... +Compiling cgmdv5.F... +Compiling mmmdv1.F... +Compiling cgsd_noit_energy.F... cgsdv5.F:709:25: 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -36790,39 +36824,10 @@ 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgsd_energy.F... +Compiling cgsd_excited.F... Compiling cgsd_oep_eigenvalues.F... -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) +Compiling cgminimize.F... cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -36863,31 +36868,38 @@ 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgminimize.F... -cgsd_energy.F:281:36: +cgoptimize1.F:716:25: - 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) - | 2 - 280 | call ecce_print1('iterative total energy difference', - 281 | > mt_dbl, deltae, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cgsd_energy.F:1209:19: + 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: - 101 | call ycopy(40,0.0d0,0,E,1) - | 2 + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 ...... - 1209 | call ycopy(9,tstress,1,xcstress,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsd_energy.F:1547:19: + 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: - 101 | call ycopy(40,0.0d0,0,E,1) - | 2 + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 ...... - 1547 | call ycopy(9,tstress,1,xcstress,1) - | 1 + 729 | > 9,stress) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +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) cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -36945,6 +36957,30 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cgminimize2.F... +cgsd_energy.F:281:36: + + 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) + | 2 + 280 | call ecce_print1('iterative total energy difference', + 281 | > mt_dbl, deltae, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cgsd_energy.F:1209:19: + + 101 | call ycopy(40,0.0d0,0,E,1) + | 2 +...... + 1209 | call ycopy(9,tstress,1,xcstress,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgsd_energy.F:1547:19: + + 101 | call ycopy(40,0.0d0,0,E,1) + | 2 +...... + 1547 | call ycopy(9,tstress,1,xcstress,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling cgminimizeABC.F... Compiling bfgsminimize.F... Compiling bfgsminimize2.F... @@ -36953,18 +36989,9 @@ Compiling bybminimize0.F... Compiling bybminimize.F... Compiling bybminimize2.F... -cgsdv5.F:648:13: - - 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ - | ^ -Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] -cgsdv5.F:61:20: - - 61 | real*8 EV,EVQ,pi,rs - | ^ -note: 'evq' was declared here Compiling sdminimize.F... Compiling nominimize.F... +Compiling md_energy.F... bybminimize.F:270:72: 270 | deltae = Enew-Eold @@ -36975,17 +37002,6 @@ 45 | real*8 Enew,Eold,alpha | ^ note: 'enew' was declared here -cgoptimize1.F:429:13: - - 429 | if (opt_algorithm.eq.0) then - | ^ -Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] -cgoptimize1.F:75:27: - - 75 | integer opt_algorithm - | ^ -note: 'opt_algorithm' was declared here -Compiling md_energy.F... Compiling kp_structure.F... Compiling pspw_director.F... pspw_director.F:215:34: @@ -37024,6 +37040,26 @@ 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here +cgoptimize1.F:429:13: + + 429 | if (opt_algorithm.eq.0) then + | ^ +Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] +cgoptimize1.F:75:27: + + 75 | integer opt_algorithm + | ^ +note: 'opt_algorithm' was declared here +cgsdv5.F:648:13: + + 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ + | ^ +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())) @@ -37056,14 +37092,6 @@ Compiling orb.F... Compiling pspw_Lubin_water_analysis.F... Compiling pspw_atom_analysis.F... -analysis.F:167:40: - - 144 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then - | 2 -...... - 167 | > dbl_mb(b0(1)+(k-1)*6))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). orb.F:75:45: 69 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) @@ -37072,6 +37100,14 @@ 75 | > dbl_mb(b0(1)+(k-1)*6))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +analysis.F:167:40: + + 144 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then + | 2 +...... + 167 | > dbl_mb(b0(1)+(k-1)*6))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling pspw_APC.F... Compiling pspw_atom_Efield.F... Compiling util_diag_jacobi.F... @@ -37199,6 +37235,16 @@ 48 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +update_unitcell.F:31:72: + + 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) + | ^ +Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] +update_unitcell.F:15:19: + + 15 | integer r1(2),nion,nionplus3 + | ^ +note: 'r1' declared here stress_fd.F:131:53: 120 | > mt_log,1,lstress_numerical)) @@ -37255,16 +37301,6 @@ 798 | call ycopy(6,all_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -update_unitcell.F:31:72: - - 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -update_unitcell.F:15:19: - - 15 | integer r1(2),nion,nionplus3 - | ^ -note: 'r1' declared here force_fd.F:47:72: 47 | > BA_alloc_get(mt_dbl,(3*nion),'r1',r1(2),r1(1)) @@ -37645,8 +37681,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lcao' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lcao' Compiling lcao_wvfnc.F... -Compiling lcao_write_matrix.F... Compiling wvfnc_new_lcao_density.F... +Compiling lcao_write_matrix.F... Compiling lcao_generate_smatrix.F... Compiling lcao_generate_kematrix.F... Compiling lcao_generate_vlmatrix.F... @@ -37712,7 +37748,6 @@ 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling lcaov1.F... lcao_generate_vlmatrix.F:40:72: 40 | vpsi = vlr_l(1) @@ -37723,6 +37758,7 @@ 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi | ^ note: 'vlr_l' declared here +Compiling lcaov1.F... lcao_write_psi.F:73:23: 72 | call iwrite(6,version,1) @@ -37799,14 +37835,14 @@ Compiling paw_utils.F... Compiling io_utils.F... Compiling chkerr.F... -Compiling bessel_transform.F... Compiling double_factorial.f... +Compiling bessel_transform.F... +Compiling paw_gauss_weights.F... +Compiling paw_spher_grid.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -Compiling paw_gauss_weights.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -Compiling paw_spher_grid.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] double_factorial.f:15:72: @@ -37830,8 +37866,8 @@ Making all in paw_basis make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_basis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_basis' -Compiling paw_small_basis.F... Compiling paw_basis.F... +Compiling paw_small_basis.F... Compiling paw_basis_data.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] @@ -38517,8 +38553,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_psi' Compiling paw_psi.F... Compiling paw_psi2.F... -Compiling paw_psi_H.F... Compiling paw_psi_new.F... +Compiling paw_psi_H.F... Compiling paw_electron.F... Compiling paw_geodesic.F... paw_psi.F:167:22: @@ -39105,10 +39141,10 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). 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... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/minimizer' band_energy.F:69:51: 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) @@ -39136,6 +39172,8 @@ Compiling c_cgminimize2.F... Compiling c_cgminimizeABC.F... Compiling c_bfgsminimize.F... +Compiling c_bfgsminimizeABC.F... +Compiling c_bybminimize0.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) @@ -39144,8 +39182,6 @@ 64 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling c_bfgsminimizeABC.F... -Compiling c_bybminimize0.F... band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -39521,6 +39557,8 @@ Compiling integrate_kbpp_band_orb.F... Compiling kbpp_band_ray.F... Compiling integrate_kbpp_band_ray.F... +Compiling integrate_kbpp_band_local_new.F... +Compiling integrate_kbpp_band_nonlocal_new.F... kbpp_band_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -39552,8 +39590,6 @@ 246 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_band_local_new.F... -Compiling integrate_kbpp_band_nonlocal_new.F... kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -39628,6 +39664,7 @@ Compiling Tesseral_band.F... Compiling Spherical_band.F... Compiling hghpp_band.F... +Compiling rkbpp_band.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -39676,57 +39713,7 @@ 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling rkbpp_band.F... Compiling kbpp_e_band.F... -Compiling integrate_kbpp_e_band_nonlocal.F... -kbpp_e_band.F:125:48: - - 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:126:49: - - 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:386:23: - - 384 | call iwrite(2,psp_type,1) - | 2 - 385 | call iwrite(2,version,1) - 386 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:389:23: - - 387 | call dwrite(2,unita,9) - | 2 - 388 | call cwrite(2,atom,2) - 389 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:390:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 390 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:405:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 405 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -39790,7 +39777,57 @@ 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling integrate_kbpp_e_band_nonlocal.F... +kbpp_e_band.F:125:48: + + 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:126:49: + + 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:386:23: + + 384 | call iwrite(2,psp_type,1) + | 2 + 385 | call iwrite(2,version,1) + 386 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:389:23: + + 387 | call dwrite(2,unita,9) + | 2 + 388 | call cwrite(2,atom,2) + 389 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:390:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 390 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:405:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 405 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbpp_e_band_nonlocal_new.F... +Compiling integrate_kbpp_e_band_local.F... rkbpp_band.F:854:72: 854 | return @@ -39801,21 +39838,9 @@ 791 | real*8 function sjx(x,l,cosx,sinx) | ^ note: '__result_sjx' was declared here -Compiling integrate_kbpp_e_band_local.F... Compiling integrate_kbpp_e_band_local_new.F... Compiling integrate_kbpp_e_band_ray.F... Compiling kbpp_e_band_stress.F... -rkbpp_band.F:761:72: - - 761 | f(k)=a*vv*rho(k) - | ^ -Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] -rkbpp_band.F:791:25: - - 791 | real*8 function sjx(x,l,cosx,sinx) - | ^ -note: '__result_sjx' was declared here -Compiling integrate_kbpp_e_band_stress_local.F... kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -39839,6 +39864,17 @@ 336 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbpp_e_band_stress_local.F... +rkbpp_band.F:761:72: + + 761 | f(k)=a*vv*rho(k) + | ^ +Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] +rkbpp_band.F:791:25: + + 791 | real*8 function sjx(x,l,cosx,sinx) + | ^ +note: '__result_sjx' was declared here Compiling integrate_kbpp_e_band_stress_local_new.F... Compiling integrate_kbpp_e_band_stress_ray.F... Compiling integrate_kbpp_e_band_stress_nonlocal.F... @@ -40229,6 +40265,14 @@ 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_semicore.F:459:32: + + 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) + | 2 +...... + 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:542:22: 335 | > orb2, npack1) @@ -40261,14 +40305,6 @@ 1394 | > psi(pshftu), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_semicore.F:459:32: - - 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) - | 2 -...... - 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp.F:1954:22: 1952 | call iread(5,psp_type,1) @@ -40838,6 +40874,10 @@ Compiling cpsi_KS.F... Compiling BGrsm.F... Compiling cpsi_spin2.F... +Compiling c_check.F... +Compiling cpsi_read.F... +Compiling cpsi_write.F... +Compiling crho_read.F... cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) @@ -40848,34 +40888,6 @@ 85 | > failed) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -Compiling c_check.F... -Compiling cpsi_read.F... -Compiling cpsi_write.F... -Compiling crho_read.F... -BGrsm.F:113:34: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -BGrsm.F:138:23: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 138 | call ycopy(nsize,A,1,C,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling crho_write.F... -crho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) crho_read.F:87:25: 86 | call iread(5,version,1) @@ -40891,38 +40903,21 @@ 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cpsi_new.F... -c_geodesic.F:928:25: - - 402 | > dbl_mb(ynewshift)) - | 2 -...... - 928 | > Ynew(1+(nb-1)*nbshift)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1018:25: - - 805 | > dbl_mb(tGshift),npack1, - | 2 -...... - 1018 | > tG(1+(nb-1)*nbshift),npack1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1507:30: +BGrsm.F:113:34: - 392 | > dbl_mb(vtshift), - | 2 + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 ...... - 1507 | > dcpl_mb(Bdag), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1523:30: + 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +BGrsm.F:138:23: - 1421 | > dbl_mb(cpsi_data_get_allptr(Vt_tag)), - | 2 + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 ...... - 1523 | > dcpl_mb(tmp2(1)), - | 1 + 138 | call ycopy(nsize,A,1,C,1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_read.F:102:22: @@ -41106,19 +41101,51 @@ 598 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_geodesic.F:1668:72: - - 1668 | denergy = denergy + denergyB - | ^ -Warning: 'denergy' is used uninitialized [-Wuninitialized] -c_geodesic.F:1594:21: +Compiling crho_write.F... +Compiling cpsi_new.F... +crho_write.F:90:26: - 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag - | ^ -note: 'denergy' was declared here + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling v_cpsi_new.F... Compiling v_cpsi_read.F... +c_geodesic.F:928:25: + + 402 | > dbl_mb(ynewshift)) + | 2 +...... + 928 | > Ynew(1+(nb-1)*nbshift)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_geodesic.F:1018:25: + + 805 | > dbl_mb(tGshift),npack1, + | 2 +...... + 1018 | > tG(1+(nb-1)*nbshift),npack1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_geodesic.F:1507:30: + + 392 | > dbl_mb(vtshift), + | 2 +...... + 1507 | > dcpl_mb(Bdag), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_geodesic.F:1523:30: + + 1421 | > dbl_mb(cpsi_data_get_allptr(Vt_tag)), + | 2 +...... + 1523 | > dcpl_mb(tmp2(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling v_cpsi_write.F... +Compiling c_rho_symmetrizer.F... v_cpsi_read.F:90:22: 89 | call iread(5,version,1) @@ -41126,13 +41153,6 @@ 90 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_write.F:92:23: - - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_read.F:93:22: 89 | call iread(5,version,1) @@ -41165,6 +41185,24 @@ 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)). +c_geodesic.F:1668:72: + + 1668 | denergy = denergy + denergyB + | ^ +Warning: 'denergy' is used uninitialized [-Wuninitialized] +c_geodesic.F:1594:21: + + 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag + | ^ +note: 'denergy' was declared here +Compiling cpsi_printeigall.F... +v_cpsi_write.F:92:23: + + 91 | call iwrite(6,version,1) + | 2 + 92 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_write.F:101:23: 91 | call iwrite(6,version,1) @@ -41173,8 +41211,6 @@ 101 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling c_rho_symmetrizer.F... -Compiling cpsi_printeigall.F... cpsi_KS.F:3326:33: 3324 | > dcpl_mb(r1(1))) @@ -41632,11 +41668,11 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/dplot' Making all in analysis make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' Making all in APC +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' Compiling band_analysis.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' Compiling orb_pop_borb.F... band_analysis.F:161:40: @@ -41672,7 +41708,6 @@ 52 | integer A_shift,sum_shift,psi_shift,eig_shift | ^ note: 'sum_shift' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' Compiling band_APC.F... Compiling band_atom_Efield.F... band_APC.F:55:52: @@ -41685,6 +41720,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.a band_APC.o band_atom_Efield.o echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.a @@ -41707,13 +41743,13 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band' Making all in ofpw make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' Making all in minimizer +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' Compiling ofpw_energy.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' Compiling task_ofpw.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' Compiling ofpw_minimizer.F... Compiling ofpw_cgsd_energy.F... Compiling ofpw_cgminimize.F... @@ -41832,38 +41868,7 @@ Compiling chi_read.F... Compiling chi_write.F... Compiling chi_new.F... -chi_read.F:73:22: - - 72 | call iread(5,version,1) - | 2 - 73 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling chi_expander.F... -chi_read.F:76:22: - - 72 | call iread(5,version,1) - | 2 -...... - 76 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:84:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 83 | msglen = 3 - 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:90:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_write.F:86:23: 85 | call iwrite(6,version,1) @@ -41925,6 +41930,37 @@ 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 @@ -42059,18 +42095,13 @@ Compiling spssb.F... Compiling dpssb2.F... Compiling spssb2.F... +Compiling dpssb3.F... +Compiling spssb3.F... dcfti1.F:19:72: 19 | if (j.gt.4) ntry = ntry + 2 | ^ Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -dcfti1.F:18:22: - - 18 | if (j.le.4) ntry = ntryh(j) - | ^ -note: 'ntry' was declared here -Compiling dpssb3.F... -Compiling spssb3.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -42079,6 +42110,11 @@ 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) +scfti1.F:14:72: + + 14 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] dpssb2.F:26:43: 20 | do 103 i=2,ido,2 @@ -42087,17 +42123,16 @@ 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) -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 dpssb4.F... +dcfti1.F:18:22: + + 18 | if (j.le.4) ntry = ntryh(j) + | ^ +note: 'ntry' was declared here dpssb3.F:46:41: 33 | do 103 i=2,ido,2 @@ -42130,6 +42165,7 @@ 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dpssb4.F... Compiling spssb4.F... Compiling dpssb5.F... dpssb4.F:51:43: @@ -42140,6 +42176,7 @@ 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 spssb5.F... dpssb4.F:52:41: 34 | do 103 i=2,ido,2 @@ -42180,9 +42217,7 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssb5.F... Compiling dpssf.F... -Compiling spssf.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -42247,9 +42282,8 @@ 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssf.F... Compiling dpssf2.F... -Compiling spssf2.F... -Compiling dpssf3.F... dpssf2.F:25:41: 20 | do 103 i=2,ido,2 @@ -42266,6 +42300,9 @@ 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssf2.F... +Compiling dpssf3.F... +Compiling spssf3.F... dpssf3.F:44:41: 31 | do 103 i=2,ido,2 @@ -42298,7 +42335,6 @@ 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssf3.F... Compiling dpssf4.F... dpssf4.F:51:43: @@ -42351,6 +42387,7 @@ Compiling spssf4.F... Compiling dpssf5.F... Compiling spssf5.F... +Compiling drfftb.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 @@ -42415,7 +42452,6 @@ 83 | ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling drfftb.F... Compiling srfftb.F... Compiling drfftf.F... Compiling srfftf.F... @@ -42428,8 +42464,6 @@ Compiling drfti1.F... Compiling srfti1.F... Compiling dradb2.F... -Compiling sradb2.F... -Compiling dradb3.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -42446,7 +42480,19 @@ 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradb2.F... +Compiling dradb3.F... Compiling sradb3.F... +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 dradb4.F... dradb3.F:46:44: @@ -42456,7 +42502,6 @@ 46 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradb4.F... dradb3.F:47:46: 33 | do i = 1, ((ido - 1)/2) @@ -42481,16 +42526,7 @@ 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) -srfti1.F:16:72: - - 16 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -srfti1.F:14:10: - - 14 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here +Compiling sradb4.F... Compiling dradb5.F... dradb4.F:54:44: @@ -42540,7 +42576,6 @@ 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradb5.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -42605,10 +42640,10 @@ 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 sradb5.F... Compiling dradbg.F... Compiling sradbg.F... Compiling dradf2.F... -Compiling sradf2.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -42624,8 +42659,10 @@ 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradf2.F... Compiling dradf3.F... Compiling sradf3.F... +Compiling dradf4.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -42657,7 +42694,6 @@ 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 dradf4.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -42665,7 +42701,6 @@ 36 | cr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf4.F... dradf4.F:37:46: 35 | do i = 1, ((ido - 1)/2) @@ -42706,6 +42741,7 @@ 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 sradf4.F... Compiling dradf5.F... Compiling sradf5.F... Compiling dradfg.F... @@ -42716,7 +42752,6 @@ 41 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradfg.F... dradf5.F:42:46: 40 | do i = 1, ((ido - 1)/2) @@ -42773,6 +42808,7 @@ 48 | di5 = wa4(i*2-1)*cc(1+i*2,k,5) - wa4(i*2)*cc(i*2,k,5) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradfg.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/fftpack' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/fftpack' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpfft.lock @@ -42853,8 +42889,8 @@ Making libraries in analyz make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/analyz' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/analyz' -Compiling ana_angle.F... Compiling ana_atrad.F... +Compiling ana_angle.F... Compiling ana_bond.F... Compiling ana_chgdst.F... Compiling ana_data.F... @@ -42868,8 +42904,6 @@ Compiling ana_init.F... Compiling ana_inirms.F... Compiling ana_initx.F... -Compiling ana_input.F... -Compiling ana_pltgrd.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -42885,12 +42919,13 @@ 160 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ana_input.F... +Compiling ana_pltgrd.F... Compiling ana_rama.F... Compiling ana_rdhdr.F... Compiling ana_rdf.F... Compiling ana_rdfram.F... Compiling ana_rdref.F... -Compiling ana_rdtop.F... ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -42899,6 +42934,7 @@ 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling ana_rdtop.F... ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -42906,6 +42942,7 @@ 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ana_report.F... ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) @@ -42914,20 +42951,10 @@ 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling ana_report.F... Compiling ana_rmsdev.F... Compiling ana_rtdbin.F... Compiling ana_select.F... Compiling ana_sizref.F... -Compiling ana_tag.F... -ana_tag.F:124:29: - - 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) - | 2 - 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -Compiling ana_task.F... ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) @@ -42938,7 +42965,16 @@ 71 | real*8 ctime,ptime,dtime,timi,timf | ^ note: 'timf' was declared here +Compiling ana_tag.F... +Compiling ana_task.F... Compiling ana_torsion.F... +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(*)). Compiling ana_wtfram.F... Compiling ana_wthdr.F... Compiling ana_wrtpdb.F... @@ -43247,7 +43283,6 @@ Compiling cf_pairs.F... Compiling cf_pbc.F... Compiling cf_rdgeom.F... -Compiling cf_shake.F... cf_rdgeom.F:162:28: 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) @@ -43256,8 +43291,27 @@ 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling cf_shake.F... Compiling cf_grid.F... Compiling cf_rdtop.F... +Compiling cf_uhop.F... +Compiling pme_init.F... +cf_rdtop.F:356:28: + + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 +...... + 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cf_rdtop.F:472:28: + + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 +...... + 472 | call ga_brdcst(mcf_69,iffld,numbi,0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_init.F:520:28: 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) @@ -43282,24 +43336,6 @@ 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling cf_uhop.F... -cf_rdtop.F:356:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_rdtop.F:472:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 472 | call ga_brdcst(mcf_69,iffld,numbi,0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling pme_init.F... Compiling pme_fft.F... Compiling pme_grid.F... pme_grid.F:522:49: @@ -43528,6 +43564,78 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/space' Compiling sp_init.F... Compiling sp_main.F... +sp_main.F:3870:15: + + 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) + | 2 +...... + 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:3397:7: + + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) + | 2 +...... + 3397 | + iwz(indexw),mwm,1,handle_iw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3397:23: + + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) + | 2 +...... + 3397 | + iwz(indexw),mwm,1,handle_iw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3254:51: + + 3249 | + fw(nwmloc+1,1,1,1),mwm,one) + | 2 +...... + 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3254:69: + + 3249 | + fw(nwmloc+1,1,1,1),mwm,one) + | 2 +...... + 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:2895:7: + + 2880 | + isga(ndxda+1),msa) + | 2 +...... + 2895 | + xs(ndxda+1,1),msa) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:2187:7: + + 2180 | + iwl(indexw,1),mwm,handle_iw) + | 2 +...... + 2187 | + xw(indexw,1,1),mwm,handle_w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:706:43: + + 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) + | 2 +...... + 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:1986:26: + + 1986 | call ga_igop(msp_23,nfold,1,'+') + | 1 +...... + 3585 | call ga_igop(msp_14,nlst,2*npp,'+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:4070:54: 4057 | call ga_put(ga_ip,ilp,ihp,jlp,jhp,ipl,mbox) @@ -43623,78 +43731,6 @@ 2240 | call ga_acc(ga_iwz,il,ih,1,1,iwz,mwm,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3870:15: - - 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) - | 2 -...... - 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:3397:7: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3397:23: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3254:51: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3254:69: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:2895:7: - - 2880 | + isga(ndxda+1),msa) - | 2 -...... - 2895 | + xs(ndxda+1,1),msa) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:2187:7: - - 2180 | + iwl(indexw,1),mwm,handle_iw) - | 2 -...... - 2187 | + xw(indexw,1,1),mwm,handle_w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:706:43: - - 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) - | 2 -...... - 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:1986:26: - - 1986 | call ga_igop(msp_23,nfold,1,'+') - | 1 -...... - 3585 | call ga_igop(msp_14,nlst,2*npp,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_main.F:2610:72: 2610 | lbbl(ibbl,10)=ipl(indx,5) @@ -43731,6 +43767,12 @@ Compiling Input_for_drdy.F... Compiling drdy_synch.F... Compiling read_drdy_rtdb.F... +Compiling rgener.F... +Compiling ratoms.F... +Compiling rstat.F... +Compiling rpath.F... +Compiling rgeom.F... +Compiling rgsad.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -43739,12 +43781,6 @@ 113 | if (.not. rtdb_put(rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling rgener.F... -Compiling ratoms.F... -Compiling rstat.F... -Compiling rpath.F... -Compiling rgeom.F... -Compiling rgsad.F... Compiling rphwrt.F... Compiling drdy_sort.F... Compiling react.F... @@ -43765,7 +43801,14 @@ Compiling setpth.F... Compiling diagf.F... Compiling pmlqsp.F... -Compiling mxlneq.F... +drdy_nwc_get.F:24:55: + + 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) + | 2 +...... + 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). setpth.F:33:10: 33 | if (u0(ilrg,1)*dir .lt. 0.0d00) then @@ -43776,15 +43819,8 @@ 12 | Integer i,ierr,ilrg | ^ note: 'ilrg' was declared here +Compiling mxlneq.F... Compiling pmclqa.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)). Compiling path.F... Compiling path2.F... Compiling pot1.F... @@ -43793,12 +43829,12 @@ Compiling dsdt.F... Compiling rsp.F... Compiling pmcube.F... +Compiling fdiag.F... pmlqa.F:89:72: 89 | t = t - (dels-s)*delt/(slast-s) | ^ Warning: 'slast' may be used uninitialized [-Wmaybe-uninitialized] -Compiling fdiag.F... pmlqa.F:25:49: 25 | Double Precision arg,delt,ft,ftlast,s,slast,sum,t,ts,xnorm @@ -43812,16 +43848,6 @@ Compiling sumout.F... Compiling wfiles.F... Compiling nwc_gen.F... -rsp.F:311:16: - - 311 | IF (E2(M) .LE. C) GO TO 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -rsp.F:308:10: - - 308 | C = B * B - | ^ -note: 'c' was declared here nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -43838,6 +43864,16 @@ 89 | call ycopy(3*n3,0.d0,0,velocities,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rsp.F:311:16: + + 311 | IF (E2(M) .LE. C) GO TO 120 + | ^ +Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] +rsp.F:308:10: + + 308 | C = B * B + | ^ +note: 'c' was declared here make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/drdy' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdrdy.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdrdy.a atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o @@ -43938,6 +43974,14 @@ Compiling qmmm_check_forces.F... Compiling qmmm_bq.F... Compiling qmmm_esp.F... +qmmm_main.F:72:54: + + 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). qmmm_lbfgsb.F:112:56: 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) @@ -43951,38 +43995,7 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -qmmm_main.F:72:54: - - 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_qmmm_gradient.F:283:50: - - 126 | $ numerical)) numerical = .false. - | 2 -...... - 283 | if(.not.rtdb_get(irtdb,"neb:ibead",mt_int,1,ibead)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_gradient.F:817:25: - - 198 | if (.not. rtdb_put(rtdb,'qmmm:bq_nuc_energy',mt_dbl,1,ebq)) - | 2 -...... - 817 | > mt_int,nact,int_mb(i_cons))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_gradient.F:389:20: - - 189 | call dfill(3*nfg,0,dbl_mb(i_g),1) - | 2 -...... - 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmmm_cons.F... qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -44012,8 +44025,6 @@ 66 | > mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmmm_cons.F... -Compiling qmmm_geom.F... qmmm_check_forces.F:100:56: 47 | > mt_int,1,nregion)) @@ -44022,10 +44033,50 @@ 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmmm_geom.F... Compiling qmmm_bq_data.F... +task_qmmm_gradient.F:283:50: + + 126 | $ numerical)) numerical = .false. + | 2 +...... + 283 | if(.not.rtdb_get(irtdb,"neb:ibead",mt_int,1,ibead)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_gradient.F:817:25: + + 198 | if (.not. rtdb_put(rtdb,'qmmm:bq_nuc_energy',mt_dbl,1,ebq)) + | 2 +...... + 817 | > mt_int,nact,int_mb(i_cons))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +task_qmmm_gradient.F:389:20: + + 189 | call dfill(3*nfg,0,dbl_mb(i_g),1) + | 2 +...... + 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling task_qmmm_optimize.F... Compiling task_qmmm_dynamics.F... -Compiling qmmm_output.F... +qmmm_esp.F:182:36: + + 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) + | 2 +...... + 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +qmmm_esp.F:605:34: + + 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) + | 2 +...... + 605 | > mt_dbl,n,dbl_mb(i_epot))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_qmmm_energy.F:1051:32: 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) @@ -44042,6 +44093,8 @@ 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling qmmm_output.F... +Compiling mm_utils.F... task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) @@ -44058,13 +44111,21 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling mm_utils.F... +qmmm_esp.F:316:19: + + 316 | if(ofile.and.ga_nodeid().eq.0) then + | ^ +Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_esp.F:272:19: + + 272 | logical ofile + | ^ +note: 'ofile' was declared here task_qmmm_dynamics.F:152:21: 152 | logical status | ^ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -Compiling qmmm_input.F... qmmm_output.F:70:43: 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then @@ -44073,51 +44134,31 @@ 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_esp.F:182:36: - - 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) - | 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: +Compiling qmmm_input.F... +task_qmmm_optimize.F:173:32: - 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) - | 2 + 166 | > mt_dbl,1,etol)) + | 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: + 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_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: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_qmmm_optimize.F:608:58: - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 + 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) + | 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) + 767 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -44156,6 +44197,16 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmmm_esp.F:436:19: + + 436 | if(ofile.and.ga_nodeid().eq.0) then + | ^ +Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_esp.F:388:19: + + 388 | logical ofile + | ^ +note: 'ofile' was declared here qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -44176,7 +44227,6 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmmm_pes.F... qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -44282,74 +44332,36 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_esp.F:316:19: - - 316 | if(ofile.and.ga_nodeid().eq.0) then - | ^ -Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:272:19: - - 272 | logical ofile - | ^ -note: 'ofile' was declared here -task_qmmm_optimize.F:173:32: - - 166 | > mt_dbl,1,etol)) - | 2 -...... - 173 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_optimize.F:687:28: +Compiling qmmm_pes.F... +qmmm_cons.F:230:28: - 166 | > mt_dbl,1,etol)) - | 2 + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 ...... - 687 | + 2,rb)) + 230 | + mt_int,nr,int_mb(i_ires))) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_optimize.F:608:58: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmmm_input.F:550:44: - 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 + 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) + | 1 ...... - 767 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_cons.F:385:72: - - 385 | log_mb(i_maps+i-1) = flag - | ^ -Warning: 'flag' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_cons.F:338:18: - - 338 | logical flag - | ^ -note: 'flag' was declared here -qmmm_pes.F:112:28: + 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: - 104 | + 1,ncycles)) - | 2 -...... - 112 | + 2,rb)) + 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmmm_property.F... -qmmm_pes.F:24:21: - - 24 | logical status - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:436:19: - - 436 | if(ofile.and.ga_nodeid().eq.0) then - | ^ -Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:388:19: +...... + 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: - 388 | logical ofile - | ^ -note: 'ofile' was declared here + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +Warning: More actual than formal arguments in procedure call at (1) task_qmmm_energy.F:1671:72: 1671 | if(nregion.eq.0) return @@ -44360,11 +44372,30 @@ 1524 | function task_qmmm_energy_pes(irtdb) | ^ note: '__result_task_qmmm_energy_pes' was declared here +Compiling qmmm_property.F... +qmmm_pes.F:112:28: + + 104 | + 1,ncycles)) + | 2 +...... + 112 | + 2,rb)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_geom.F:703:28: 703 | > 0, | 1 Warning: Rank mismatch in argument 'aiw' at (1) (rank-1 and scalar) +qmmm_cons.F:385:72: + + 385 | log_mb(i_maps+i-1) = flag + | ^ +Warning: 'flag' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_cons.F:338:18: + + 338 | logical flag + | ^ +note: 'flag' was declared here qmmm_geom.F:82:34: 82 | > mt_int,1,nregion)) @@ -44400,6 +44431,11 @@ 654 | logical status | ^ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_pes.F:24:21: + + 24 | logical status + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] Compiling task_qmmm_abc.F... task_qmmm_optimize.F:422:72: @@ -44477,14 +44513,14 @@ 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_fep.F:272:21: +task_qmmm_abc.F:457:21: - 272 | logical ostatus + 457 | logical ostatus | ^ Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_abc.F:457:21: +task_qmmm_fep.F:272:21: - 457 | logical ostatus + 272 | logical ostatus | ^ Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] task_qmmm_fep.F:22:21: @@ -44584,25 +44620,19 @@ Compiling qmd_nucl_dt2.F... Compiling qmd_nucl_dt.F... Compiling qmd_gradient.F... -qmd_init.F:86:55: - - 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling qmd_geom_store.F... -qmd_driver.F:135:55: - - 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) - | 2 -...... - 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling qmd_thermostat.F... Compiling qmd_kinetic.F... +qmd_gradient.F:43:51: + + 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) + | 2 + 42 | & call errquit(pname//'rtdb_get gradient',0,RTDB_ERR) + 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling qmd_write_trj.F... +Compiling qmd_write_rst.F... qmd_main.F:109:52: 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) @@ -44611,6 +44641,22 @@ 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +qmd_driver.F:135:55: + + 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) + | 2 +...... + 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +qmd_init.F:86:55: + + 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)) @@ -44627,18 +44673,8 @@ 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmd_gradient.F:43:51: - - 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) - | 2 - 42 | & call errquit(pname//'rtdb_get gradient',0,RTDB_ERR) - 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling qmd_write_trj.F... -Compiling qmd_write_rst.F... -Compiling qmd_ran1.F... Compiling qmd_gasdev.F... +Compiling qmd_ran1.F... Compiling qmd_randomize.F... Compiling qmd_nucl_pos.F... Compiling qmd_nucl_vel.F... @@ -44657,7 +44693,6 @@ Compiling qmd_namd_init.F... Compiling qmd_namd_input.F... Compiling qmd_set_den.F... -Compiling qmd_coords_vels.F... qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -44674,6 +44709,7 @@ 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmd_coords_vels.F... qmd_namd_init.F:72:49: 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -44682,14 +44718,6 @@ 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -qmd_namd_input.F:46:52: - - 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 -...... - 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmd_tddft_enmo.F:70:50: 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) @@ -44698,6 +44726,14 @@ 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +qmd_namd_input.F:46:52: + + 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 +...... + 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling qmd_civecs_read.F... Compiling qmd_property.F... Compiling qmd_ext.F... @@ -44719,6 +44755,10 @@ Compiling et_det.F... Compiling et_2e.F... Compiling et_movecs_read.F... +Compiling et_vectors_inp.F... +Compiling et_fock.F... +Compiling et_dens_prod.F... +Compiling et_omega2_mult.F... et_input.F:51:60: 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) @@ -44727,18 +44767,6 @@ 51 | if (.not. rtdb_put(rtdb,'et:method_2e', MT_INT, 1, method_2e)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling et_vectors_inp.F... -et_calc.F:632:53: - - 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then - | 2 -...... - 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling et_fock.F... -Compiling et_dens_prod.F... -Compiling et_omega2_mult.F... et_movecs_read.F:106:43: 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -44747,6 +44775,14 @@ 106 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob_nbf, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +et_calc.F:632:53: + + 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then + | 2 +...... + 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/etrans' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libetrans.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libetrans.a et_calc.o et_calc_fmo.o et_fmo_util.o et_input.o et_det.o et_2e.o et_movecs_read.o et_vectors_inp.o et_fock.o et_dens_prod.o et_omega2_mult.o @@ -44762,18 +44798,10 @@ Compiling tce_init.F... Compiling tce_energy.F... Compiling tce_energy_fragment.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' Making all in include +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' (standard_in) 1: syntax error -tce_input.F:149:54: - - 149 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) - | 1 -...... - 1807 | if (.not.rtdb_put(rtdb,'tce:lineresp',mt_log,1,lineresp)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tce_energy_fragment.F:70:56: 60 | if (.not.rtdb_get(rtdb,'fragment:dipole',mt_log,1,dipole)) @@ -44782,6 +44810,14 @@ 70 | if (.not.rtdb_get(rtdb,'fragment:radius',mt_dbl,1,radius)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +tce_input.F:149:54: + + 149 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) + | 1 +...... + 1807 | if (.not.rtdb_put(rtdb,'tce:lineresp',mt_log,1,lineresp)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tce_init.F:142:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -44984,9 +45020,9 @@ 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... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' Compiling tce_mo1e.F... Compiling tce_ao2e.F... Compiling tce_filename.F... @@ -44995,6 +45031,7 @@ Compiling reconcilefile.F... Compiling dratoga.F... Compiling gatodra.F... +Compiling gatoeaf.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -45003,10 +45040,6 @@ 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling gatoeaf.F... -Compiling get_block.F... -Compiling put_block.F... -Compiling add_block.F... deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -45017,14 +45050,17 @@ 22 | integer i,j | ^ note: 'j' was declared here +Compiling get_block.F... +Compiling put_block.F... +Compiling add_block.F... Compiling tce_tidy.F... +Compiling sf_test.F... +Compiling hbar.F... get_block.F:21:17: 21 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sf_test.F... -Compiling hbar.F... put_block.F:64:72: 64 | filename = filenames(j) @@ -45036,13 +45072,13 @@ | ^ note: 'j' was declared here Compiling tce_mo2e.F... +Compiling tce_mo1e_offset.F... +Compiling tce_mo2e_offset.F... add_block.F:29:17: 29 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_mo1e_offset.F... -Compiling tce_mo2e_offset.F... Compiling tce_e_offset.F... Compiling tce_guess_t1.F... Compiling tce_guess_t2.F... @@ -45104,6 +45140,10 @@ Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... Compiling tce_mbpt2.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Compiling tce_restricted.F... Compiling tce_hash.F... Compiling get_hash_block.F... @@ -45307,6 +45347,16 @@ | ^ note: 'second_h' was declared here Compiling tce_restart_triples.F... +tce_mo2e_zones_4a_disk_ga.F:574:72: + + 574 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga.F:78:34: + + 78 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -45322,21 +45372,11 @@ 598 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop | ^ Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga.F:574:72: - - 574 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' 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_zones_4a_disk_ga.F:78:34: - - 78 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here tce_mo2e_offset_intorb.F:595:72: 595 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop @@ -45369,10 +45409,7 @@ note: 'size_last' was declared here Compiling tce_restart_quadruples.F... Compiling tce_dens_hh_offset.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' -Making all in diis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -45399,6 +45436,7 @@ Compiling tce_multipole_create.F... Compiling tce_reference_check.F... Compiling tce_fourindex_cleanup.F... +Compiling tce_fock_destroy.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -45407,7 +45445,6 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_fock_destroy.F... Compiling tce_multipole_destroy.F... Compiling tce_create_t1.F... Compiling tce_create_t2.F... @@ -45415,18 +45452,26 @@ Compiling tce_create_t4.F... Compiling tce_create_x1.F... Compiling tce_create_x2.F... +Compiling tce_diis.F... Compiling tce_create_x3.F... Compiling tce_create_x4.F... Compiling tce_create_y1.F... Compiling tce_create_y2.F... Compiling tce_create_y3.F... +Compiling tce_diis_init.F... +Compiling tce_diis_switch.F... Compiling tce_create_y4.F... Compiling tce_clone_x1.F... +Compiling tce_diis_tidy.F... Compiling tce_clone_x2.F... +Compiling tce_jacobi_t1.F... Compiling tce_clone_x3.F... +Compiling tce_jacobi_t2.F... +Compiling tce_jacobi_t3.F... Compiling tce_clone_x4.F... Compiling tce_clone_y1.F... Compiling tce_clone_y2.F... +Compiling tce_jacobi_t4.F... Compiling tce_clone_y3.F... Compiling tce_clone_y4.F... Compiling tce_t1_offset_new.F... @@ -45434,21 +45479,36 @@ Compiling tce_t3_offset_new.F... Compiling tce_t4_offset_new.F... Compiling tce_x1_offset_new.F... +Compiling tce_jacobi_l1.F... +Compiling tce_jacobi_l2.F... Compiling tce_x2_offset_new.F... Compiling tce_x3_offset_new.F... Compiling tce_x4_offset_new.F... +Compiling tce_jacobi_l3.F... Compiling tce_y1_offset_new.F... Compiling tce_y2_offset_new.F... +Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_x2.F... Compiling tce_y3_offset_new.F... +Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_x4.F... Compiling tce_y4_offset_new.F... +Compiling tce_jacobi_y1.F... Compiling tce_ccsd_driver.F... +Compiling tce_jacobi_y2.F... Compiling tce_ccsdt_driver.F... +Compiling tce_jacobi_y3.F... +Compiling tce_jacobi_y4.F... Compiling tce_ccsdtq_driver.F... Compiling tce_ccsd_perturbative.F... +Compiling tce_jacobi_t3a.F... +Compiling tce_jacobi_x3a.F... Compiling tce_ccsd_lambda_perturbative.F... +Compiling t2_2_y2.F... Compiling tce_ccsd_lambda_driver.F... -Compiling tce_ccsdt_lambda_driver.F... Compiling tce_ccsdtq_lambda_driver.F... +Compiling tce_ccsdt_lambda_driver.F... Compiling tce_ccsd_response_driver.F... Compiling tce_ccsdt_response_driver.F... Compiling tce_ccsdtq_response_driver.F... @@ -45459,15 +45519,14 @@ Compiling tce_ccsd_asym_polar.F... Compiling tce_ccsd_hyperpolar.F... Compiling tce_ao2e_new.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Compiling tce_mo2e_new.F... Compiling tce_tile_new.F... Compiling tce_init_new.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... -Compiling tce_ao2e_disk.F... -Compiling tce_mo2e_disk.F... -Compiling tce_mo2e_disk_2eorb.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -45476,6 +45535,7 @@ 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_ao2e_disk.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -45516,6 +45576,8 @@ 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tce_mo2e_disk.F... +Compiling tce_mo2e_disk_2eorb.F... tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a @@ -45538,9 +45600,6 @@ 42 | logical rohf | ^ note: 'rohf' was declared here -Compiling tce_mo2e_hybrid_2eorb_split.F... -Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling tce_mo2e_2emet3.F... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -45551,19 +45610,31 @@ 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' 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... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Compiling tce_mo2e_2emet4.F... -tce_mo2e_2emet3_n5.F:602:72: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - 602 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3_n5.F:76:34: + 261 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:33: - 76 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here + 101 | integer size_max1,size_max2,ip_max1,ip_max2 + | ^ +note: 'size_max2' declared here +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: + + 261 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:41: + + 96 | integer key_4af,offset_4af,size_4af + | ^ +note: 'size_4af' was declared here tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -45574,16 +45645,7 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_2emet4.F:578:72: - - 578 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4.F:82:34: - - 82 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here +Compiling tce_mo2e_2emet4_n5.F... tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -45604,27 +45666,28 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: +tce_mo2e_2emet3_n5.F:602:72: - 261 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:33: + 602 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet3_n5.F:76:34: - 101 | integer size_max1,size_max2,ip_max1,ip_max2 - | ^ -note: 'size_max2' declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: + 76 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +tce_mo2e_2emet4.F:578:72: - 261 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:41: + 578 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet4.F:82:34: - 96 | integer key_4af,offset_4af,size_4af - | ^ -note: 'size_4af' was declared here -Compiling tce_mo2e_2emet4_n5.F... + 82 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then @@ -45645,6 +45708,9 @@ 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here +ar: creating /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a +echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a +/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a tce_mo2e_2emet4_n5.F:578:72: 578 | key_end(i)=ibuba @@ -45655,6 +45721,10 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +Making all in diis2 +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' Compiling get_hash_block_ma.F... Compiling ccsd_energy_loc.F... Compiling cc2_energy.F... @@ -45662,6 +45732,8 @@ Compiling ccsd_lr_alpha.F... Compiling ccsd_qr_beta.F... Compiling tce_dgeev.F... +Compiling tce_schmidt.F... +Compiling tensor_read_write.F... tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -45672,10 +45744,6 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^ note: 'maxwrk' was declared here -Compiling tce_schmidt.F... -Compiling tensor_read_write.F... -Compiling tce_diis_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_act.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -45692,23 +45760,22 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_diis_act.F... +Compiling tce_mo2e_zones_4a_disk_ga_act.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' Compiling tce_t2a_offset.F... -Compiling tce_diis.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_mo2e_zones_4a_disk_ga_chop_act.F:753:72: - - 753 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: +Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +Compiling tce_eom_xguess.F... +new_ga4ind_N5.F:2049:39: - 91 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here + 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, + | 1 +Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -45719,37 +45786,33 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_diis_init.F... -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) -Compiling tce_diis_switch.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... -Compiling tce_diis_tidy.F... -Compiling tce_jacobi_t1.F... -Compiling tce_eom_xguess.F... + 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_eom_yguess.F... Compiling ma_transpose.F... -Compiling tce_jacobi_t2.F... -Compiling tce_jacobi_t3.F... -Compiling tce_jacobi_t4.F... -Compiling tce_jacobi_l1.F... -Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l3.F... -Compiling tce_jacobi_l4.F... -Compiling tce_jacobi_x1.F... +Compiling tce_diis2.F... +Compiling tce_jacobi_tr1.F... +Compiling tce_jacobi_tr2.F... tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_jacobi_tr3.F... tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_jacobi_tr4.F... tce_mo2e_zones_4a_disk_ga_N5.F:700:72: 700 | key_end(i)=ibuba @@ -45760,34 +45823,6 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_jacobi_x2.F... -Compiling tce_jacobi_x3.F... -Compiling tce_jacobi_x4.F... -Compiling tce_jacobi_y1.F... -Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... -Compiling tce_jacobi_y4.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' -Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o -ar: creating /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a -echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' -Making all in diis2 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' -Compiling tce_diis2.F... -Compiling tce_jacobi_tr1.F... -Compiling tce_jacobi_tr2.F... -Compiling tce_jacobi_tr3.F... -Compiling tce_jacobi_tr4.F... Compiling tce_jacobi_lr1.F... Compiling tce_jacobi_lr2.F... Compiling tce_jacobi_lr3.F... @@ -45802,6 +45837,7 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' Making all in gradients make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/gradients' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/gradients' Compiling tce_gradient.F... Compiling ccsd_energy.F... @@ -45815,6 +45851,7 @@ Compiling ccsd_2pdm_hhhp_mo.F... Compiling ccsd_2pdm_hhpp_mo.F... Compiling ccsd_2pdm_hphh_mo.F... +Compiling ccsd_2pdm_hphp_mo.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -45823,7 +45860,6 @@ 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 ccsd_2pdm_hphp_mo.F... tce_gradient.F:940:54: 319 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) @@ -45938,6 +45974,7 @@ Compiling btrans2.F... Compiling eomccsd_energy.F... Compiling eomccsd_left.F... +Compiling eomccsd_gradients.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -45946,7 +45983,6 @@ 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_gradients.F... Compiling eomccsd_1pdm_hh_mo.F... Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_eomccsd_1prdm.F... @@ -46128,7 +46164,6 @@ 42 | integer k_right,l_right | ^ note: 'k_right' declared here -Compiling ccsdt2_q_left.F... ccsd2_q.F:58:72: 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -46139,6 +46174,7 @@ 33 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling ccsdt2_q_left.F... ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -46156,6 +46192,23 @@ Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... Compiling m2_dot_m1t1.F... +Compiling ccsd_t_restart.F... +ccsd_t_restart.F:82:21: + + 59 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 82 | 1 size_table,dbl_mb(k_triples_table))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ccsd_t_restart.F:87:23: + + 62 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 87 | 1 size_table,dbl_mb(k_triples_table))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -46176,23 +46229,6 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here -Compiling ccsd_t_restart.F... -ccsd_t_restart.F:82:21: - - 59 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 82 | 1 size_table,dbl_mb(k_triples_table))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ccsd_t_restart.F:87:23: - - 62 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 87 | 1 size_table,dbl_mb(k_triples_table))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_t_6dts.F... Compiling ccsd_t_singles_l_6dts.F... Compiling ccsd_t_doubles_l_6dts.F... @@ -46247,6 +46283,7 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here +Compiling cr_eomccsd_t_n2_1_1.F... cr_eomccsd_t.F:265:72: 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -46267,7 +46304,6 @@ 85 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling cr_eomccsd_t_n2_1_1.F... Compiling offset_cr_eomccsd_t_n2_1_1.F... Compiling cr_eomccsd_t_n2_1_1_1.F... Compiling offset_cr_eomccsd_t_n2_1_1_1.F... @@ -46382,44 +46418,44 @@ 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-openmpi/src/tce/cr-eomccsd_t' @@ -46992,9 +47028,9 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ipccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ipccsd' Compiling ipccsd_x1.F... +Compiling ipccsd_x2.F... Compiling tce_print_ipx1.F... Compiling tce_print_ipx2.F... -Compiling ipccsd_x2.F... Compiling tce_ipx1_offset.F... Compiling tce_ipx2_offset.F... Compiling tce_eom_ipxguess.F... @@ -47279,8 +47315,8 @@ Compiling ccsdt_lambda1_6_2_3.F... Compiling ccsdt_lambda1_6_3.F... Compiling ccsdt_lambda1_6_3_1.F... -Compiling ccsdt_lambda1_6_3_2.F... Compiling OFFSET_ccsdt_lambda1_6_3_1.F... +Compiling ccsdt_lambda1_6_3_2.F... Compiling ccsdt_lambda1_6_4.F... Compiling ccsdt_lambda1_6_4_1.F... Compiling OFFSET_ccsdt_lambda1_6_4_1.F... @@ -48238,8 +48274,8 @@ Making all in mrcc make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc' Compiling tce_mrcc_input.F... -Making all in include make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc' +Making all in include make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' tce_mrcc_input.F:127:55: @@ -48263,8 +48299,6 @@ Compiling tce_mrcc_mo2e.F... Compiling tce_mrcc_ao2e.F... Compiling tce_subnxtask.F... -Compiling tce_mrcc_sublock.c... -Compiling eaf_mrcc.F... tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -48273,16 +48307,6 @@ 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)). -tce_subnxtask.F:85:72: - - 85 | end - | ^ -Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] -tce_subnxtask.F:1:32: - - 1 | integer function nxtasksub(nproc,ichunk,p_handle) - | ^ -note: '__result_nxtasksub' was declared here tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -48291,7 +48315,6 @@ 207 | if (.not.rtdb_get(rtdb,'mrcc:icheckpoint',mt_int,1,icheckpoint)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tce_t3ac_offset.F... tce_mrcc_energy.F:2160:54: 365 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) @@ -48305,6 +48328,19 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +tce_subnxtask.F:85:72: + + 85 | end + | ^ +Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] +tce_subnxtask.F:1:32: + + 1 | integer function nxtasksub(nproc,ichunk,p_handle) + | ^ +note: '__result_nxtasksub' was declared here +Compiling tce_mrcc_sublock.c... +Compiling eaf_mrcc.F... +Compiling tce_t3ac_offset.F... Compiling tce_t4ac_offset.F... Compiling tce_mrcc_refs_sym.F... Compiling tce_mrcc_force_orben.F... @@ -48314,7 +48350,6 @@ Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... Compiling tce_mrcc_gacp.F... -Compiling tce_mrcc_daxfile.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -48331,13 +48366,13 @@ 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling tce_mrcc_daxfile.F... Compiling tce_mrcc_diis_tidy.F... Compiling tce_jacobi_sub_t1.F... Compiling tce_jacobi_sub_t2.F... Compiling tce_mrcc_c1.F... Compiling tce_mrcc_c1_offset.F... Compiling tce_mrcc_c2.F... -Compiling tce_mrcc_c2_offset.F... tce_mrcc_tile.F:671:72: 671 | oatiles(1)=nblocks_a @@ -48348,6 +48383,7 @@ 45 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +Compiling tce_mrcc_c2_offset.F... Compiling tce_mrcc_mul_1.F... Compiling tce_mrcc_mul_2.F... Compiling tce_mrcc_diis_save.F... @@ -48385,10 +48421,21 @@ 24 | integer id,ia,ib | ^ note: 'id' was declared here +tce_mrcc_heff.F:1621:28: + + 1621 | IF ((nxt.eq.count).or.(.not.limprovet)) THEN + | ^ +Warning: 'count' may be used uninitialized [-Wmaybe-uninitialized] +tce_mrcc_heff.F:1506:21: + + 1506 | INTEGER count + | ^ +note: 'count' was declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' Making all in ccsd make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' Compiling mr_ccsd_e.F... Compiling mr_ccsd_t1.F... @@ -48398,17 +48445,6 @@ Compiling T2_C2.F... Compiling T2_pg_C2_1.F... Compiling T2_pg_C2.F... -tce_mrcc_heff.F:1621:28: - - 1621 | IF ((nxt.eq.count).or.(.not.limprovet)) THEN - | ^ -Warning: 'count' may be used uninitialized [-Wmaybe-uninitialized] -tce_mrcc_heff.F:1506:21: - - 1506 | INTEGER count - | ^ -note: 'count' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.lock @@ -48477,39 +48513,39 @@ 376 | if(ioff1.ne.ioff) then | ^ Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_2.F:417:11: - - 417 | if(ioff1.ne.ioff) then - | ^ -Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] tce_uss_offdiagonal_1.F:38:35: 38 | integer sizenew,ihashold,ioff,sizenew1,ioff1,ioff2 | ^ note: 'ioff' was declared here +tce_uss_offdiagonal_2.F:417:11: + + 417 | if(ioff1.ne.ioff) then + | ^ +Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] tce_uss_offdiagonal_2.F:42:35: 42 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 | ^ note: 'ioff' was declared here -tce_uss_offdiagonal_4.F:465:11: +tce_uss_offdiagonal_3.F:462:11: - 465 | if(ioff1.ne.ioff) then + 462 | if(ioff1.ne.ioff) then | ^ Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_4.F:49:35: +tce_uss_offdiagonal_3.F:57:35: - 49 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 + 57 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 | ^ note: 'ioff' was declared here -tce_uss_offdiagonal_3.F:462:11: +tce_uss_offdiagonal_4.F:465:11: - 462 | if(ioff1.ne.ioff) then + 465 | if(ioff1.ne.ioff) then | ^ Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_3.F:57:35: +tce_uss_offdiagonal_4.F:49:35: - 57 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 + 49 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 | ^ note: 'ioff' was declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/uss' @@ -48562,6 +48598,19 @@ 68 | + ns,dbl_mb(i_as))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +mm_neb.F:46:52: + + 46 | if(.not.rtdb_get(rtdb,'neb:nbeads',mt_int,1,nbeads)) + | 1 +...... + 194 | if(.not.rtdb_get(rtdb,'mm:scnb_adjust',mt_log,1,scnb_adj)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +mm_neb.F:143:72: + + 143 | & call errquit("error getting crdparm "//pname,0 -1) + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) mm_link.F:550:49: 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) @@ -48570,7 +48619,23 @@ 550 | if(.not.rtdb_get(rtdb,'mm:cutoff',mt_dbl,1,cut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -mm_bond.F:1508:72: +mm_data.F:574:51: + + 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) + | 1 +...... + 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +mm_data.F:418:29: + + 289 | call ga_brdcst(msg_smd,e, + | 2 +...... + 418 | call ga_brdcst(msg_smd,g, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +mm_bond.F:1508:72: 1508 | xij = br(1,i1)-br(1,i2) | ^ @@ -48640,24 +48705,16 @@ 1140 | integer i1, i2, i3 | ^ note: 'i3' was declared here -mm_neb.F:46:52: - - 46 | if(.not.rtdb_get(rtdb,'neb:nbeads',mt_int,1,nbeads)) - | 1 -...... - 194 | if(.not.rtdb_get(rtdb,'mm:scnb_adjust',mt_log,1,scnb_adj)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -mm_neb.F:143:72: - - 143 | & call errquit("error getting crdparm "//pname,0 -1) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) mm_bond.F:1651:72: 1651 | xij = br(1,i1)-br(1,i2) | ^ Warning: 'i1' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:365:72: + + 365 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale + | ^ +Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] mm_bond.F:1597:16: 1597 | integer i1, i2, i3, i4 @@ -48693,57 +48750,6 @@ 1597 | integer i1, i2, i3, i4 | ^ note: 'i4' was declared here -mm_bond.F:1258:72: - - 1258 | xij = br(1,i1) - br(1,i2) - | ^ -Warning: 'i1' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1226:16: - - 1226 | integer i1, i2, i3 - | ^ -note: 'i1' was declared here -mm_bond.F:1258:72: - - 1258 | xij = br(1,i1) - br(1,i2) - | ^ -Warning: 'i2' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1226:20: - - 1226 | integer i1, i2, i3 - | ^ -note: 'i2' was declared here -mm_bond.F:1261:72: - - 1261 | xkj = br(1,i3) - br(1,i2) - | ^ -Warning: 'i3' may be used uninitialized [-Wmaybe-uninitialized] -mm_bond.F:1226:24: - - 1226 | integer i1, i2, i3 - | ^ -note: 'i3' was declared here -mm_data.F:574:51: - - 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) - | 1 -...... - 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mm_data.F:418:29: - - 289 | call ga_brdcst(msg_smd,e, - | 2 -...... - 418 | call ga_brdcst(msg_smd,g, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mm_link.F:365:72: - - 365 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale - | ^ -Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] mm_link.F:297:17: 297 | integer i_i, i_j @@ -48779,6 +48785,36 @@ 420 | integer i_i, i_j | ^ note: 'i_j' was declared here +mm_bond.F:1258:72: + + 1258 | xij = br(1,i1) - br(1,i2) + | ^ +Warning: 'i1' may be used uninitialized [-Wmaybe-uninitialized] +mm_bond.F:1226:16: + + 1226 | integer i1, i2, i3 + | ^ +note: 'i1' was declared here +mm_bond.F:1258:72: + + 1258 | xij = br(1,i1) - br(1,i2) + | ^ +Warning: 'i2' may be used uninitialized [-Wmaybe-uninitialized] +mm_bond.F:1226:20: + + 1226 | integer i1, i2, i3 + | ^ +note: 'i2' was declared here +mm_bond.F:1261:72: + + 1261 | xkj = br(1,i3) - br(1,i2) + | ^ +Warning: 'i3' may be used uninitialized [-Wmaybe-uninitialized] +mm_bond.F:1226:24: + + 1226 | integer i1, i2, i3 + | ^ +note: 'i3' was declared here mm_link.F:828:72: 828 | rh = rq - (rq-rl)*a @@ -49060,17 +49096,15 @@ Compiling dimqm_input.F... Compiling dimpar_input.F... Compiling dimqm_prep.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_main.F... Compiling dimqm_polarizability.F... Compiling dimqm_f2d.F... +Compiling dimqm_iterative.F... +Compiling qmr_real.F... +Compiling qmr_complex.F... +Compiling matvecReal.F... +Compiling matvecComplex.F... +Compiling dimqm_EqmE.F... dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -49105,6 +49139,37 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +dimpar_input.F:265:38: + + 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) + | 2 +...... + 265 | $ mt_int, 1, iexp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmr_complex.F:215:41: + + 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 2 +...... + 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +dimqm_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)). +matvecComplex.F:63:62: + + 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 2 + 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dimqm_prep.F:238:33: 235 | $ mt_int, 1, iexp)) @@ -49129,29 +49194,7 @@ 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -dimpar_input.F:265:38: - - 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) - | 2 -...... - 265 | $ mt_int, 1, iexp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling dimqm_iterative.F... -Compiling qmr_real.F... -Compiling qmr_complex.F... -Compiling matvecReal.F... -Compiling matvecComplex.F... -Compiling dimqm_EqmE.F... Compiling t2.F... -qmr_complex.F:215:41: - - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 -...... - 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). matvecReal.F:59:62: 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -49161,17 +49204,14 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling pphilo.F... Compiling dimqm_fldpot.F... -matvecComplex.F:63:62: - - 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling dimqm_EqmN.F... Compiling dimqm_printAtomicDipoles.F... Compiling dimqm_energy.F... Compiling dimqm_printDipole.F... +Compiling dimqm_Dens2Dipoles.F... +Compiling dimqm_indDipoles.F... +Compiling dimqm_printAtoms.F... +Compiling dimqm_addop.F... dimqm_printAtomicDipoles.F:63:23: 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) @@ -49180,14 +49220,8 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). -Compiling dimqm_Dens2Dipoles.F... -Compiling dimqm_indDipoles.F... -Compiling dimqm_printAtoms.F... -Compiling dimqm_addop.F... Compiling dimqm_lclfld.F... Compiling seeded_qmr_real.F... -Compiling qmr_seed_real.F... -Compiling seeded_qmr_real_augment.F... dimqm_printAtoms.F:39:59: 37 | $ elements)) @@ -49196,6 +49230,33 @@ 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). +Compiling qmr_seed_real.F... +Compiling seeded_qmr_real_augment.F... +dimqm_lclfld.F:199:21: + + 81 | call ga_zero(g_dipel_i) + | 2 +...... + 199 | call ga_zero(g_dim_r) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +seeded_qmr_real.F:121:38: + + 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) + | 2 +...... + 121 | $ mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling dimqm_tidy.F... +qmr_seed_real.F:188:37: + + 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) + | 2 +...... + 188 | $ mt_dbl, 1,sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -49220,7 +49281,6 @@ 351 | $ mt_dbl, i3, muold(:,:,2))) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling dimqm_tidy.F... dimqm_addop.F:581:33: 576 | $ g_dcv, 1, nbf, 1, nbf, @@ -49253,33 +49313,8 @@ 599 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -qmr_seed_real.F:188:37: - - 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) - | 2 -...... - 188 | $ mt_dbl, 1,sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling qmr_seed_complex.F... -dimqm_lclfld.F:199:21: - - 81 | call ga_zero(g_dipel_i) - | 2 -...... - 199 | call ga_zero(g_dim_r) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling seeded_qmr_complex.F... -seeded_qmr_real.F:121:38: - - 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) - | 2 -...... - 121 | $ mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dimqm_broadcast.F... seeded_qmr_real_augment.F:130:62: 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) @@ -49288,6 +49323,7 @@ 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling dimqm_broadcast.F... seeded_qmr_real_augment.F:342:49: 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) @@ -49314,7 +49350,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling dim_fock_xc.F... -Compiling dim_getv.F... seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -49323,14 +49358,6 @@ 128 | $ mt_dcpl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(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:155:34: 154 | call ga_brdcst(msg_dimqm, sinn, mdtob(2), 0) @@ -49346,10 +49373,17 @@ 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling dim_getv.F... +dimqm_broadcast.F:33:32: + + 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) + | 2 +...... + 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling dim_tabcd.F... Compiling dim_eval_fnl.F... -Compiling dim_grid_quadv0.F... -Compiling dim_grid_quadv0a.F... dim_getv.F:107:72: 107 | & time2_xc-time1_xc @@ -49370,6 +49404,8 @@ 78 | double precision time1_xc,time2_xc | ^ note: 'time2_xc' was declared here +Compiling dim_grid_quadv0.F... +Compiling dim_grid_quadv0a.F... Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... Compiling dimqm_rohf.F... @@ -49489,14 +49525,6 @@ 78 | $ vir_frozen)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -fcidump_header.F:104:56: - - 86 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) - | 2 -...... - 104 | if (.not. rtdb_get(rtdb, 'dft:mult', MT_INT, 1,mult)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). task_fcidump.F:88:11: 73 | $ occ_frozen)) @@ -49505,6 +49533,14 @@ 88 | $ .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +fcidump_header.F:104:56: + + 86 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) + | 2 +...... + 104 | if (.not. rtdb_get(rtdb, 'dft:mult', MT_INT, 1,mult)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fcidump' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libfcidump.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libfcidump.a fcidump_inp.o task_fcidump.o fcidump_header.o @@ -49517,8 +49553,15 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' Compiling gwmol.F... Compiling ga_chol_inv_seq.F... -Compiling gw_defaults.F... Compiling gw_input.F... +Compiling gw_defaults.F... +Compiling gw_init.F... +Compiling gw_finalize.F... +Compiling gw_memory.F... +Compiling gw_vxc.F... +Compiling gw_donewton.F... +Compiling gw_cdgw.F... +Compiling gw_cdgw_buildin.F... gw_defaults.F:29:46: 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. @@ -49527,9 +49570,7 @@ 29 | & rtdb_put(rtdb,'gw:eviter',mt_int,1,4).and. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling gw_init.F... -Compiling gw_finalize.F... -Compiling gw_memory.F... +Compiling gw_cdgw_newton.F... gw_input.F:64:54: 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) @@ -49570,11 +49611,6 @@ 166 | if (.not. inp_i(nvqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling gw_vxc.F... -Compiling gw_donewton.F... -Compiling gw_cdgw.F... -Compiling gw_cdgw_buildin.F... -Compiling gw_cdgw_newton.F... Compiling gw_cdgw_graph.F... Compiling gw_analytic.F... gw_init.F:83:56: @@ -49593,16 +49629,6 @@ 325 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling gw_analytic_newton.F... -gw_cdgw_graph.F:200:32: - - 182 | call ga_brdcst(1038,lvars,2*logs,0) - | 2 -...... - 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling gw_analytic_graph.F... gw_cdgw_newton.F:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -49610,7 +49636,6 @@ 87 | call ga_brdcst(1038,clusters, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' gw_cdgw_newton.F:173:32: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -49619,6 +49644,17 @@ 173 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +gw_cdgw_graph.F:200:32: + + 182 | call ga_brdcst(1038,lvars,2*logs,0) + | 2 +...... + 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling gw_analytic_newton.F... +Compiling gw_analytic_graph.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' gw_analytic_newton.F:104:28: 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -49676,8 +49712,6 @@ Compiling gw_cdgw_buildrn_graph.F... Compiling gw_cdgw_buildiw.F... Compiling gw_cdgw_buildin_graph.F... -Compiling gw_cdgw_buildpi.F... -Compiling gw_cdgw_buildrn_minres.F... gw_minres.F:96:46: 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) @@ -49706,6 +49740,8 @@ 344 | call ga_brdcst(1038,x,ma_sizeof(mt_dbl,n,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling gw_cdgw_buildpi.F... +Compiling gw_cdgw_buildrn_minres.F... gw_cdgw_buildrn_minres.F:207:28: 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) @@ -49714,16 +49750,6 @@ 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -gw_ri_init.F:188:72: - - 188 | offk = k_buf + offset*nij - | ^ -Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] -gw_ri_init.F:31:39: - - 31 | integer g_3ceris,shlo,shhi,offset,ld - | ^ -note: 'offset' was declared here gw_cdgw_buildrn_minres.F:192:72: 192 | $ (0.5d0/(temp - arg))**2) ) @@ -49754,6 +49780,16 @@ 40 | logical ok,dorfp | ^ note: 'dorfp' was declared here +gw_ri_init.F:188:72: + + 188 | offk = k_buf + offset*nij + | ^ +Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] +gw_ri_init.F:31:39: + + 31 | integer g_3ceris,shlo,shhi,offset,ld + | ^ +note: 'offset' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libgwmol.lock @@ -49810,8 +49846,8 @@ Compiling yorghr.F... Compiling ygehrd.F... Compiling ysterf.F... -Compiling ylarnv.F... Compiling ylagtf.F... +Compiling ylarnv.F... Compiling ylagts.F... Compiling yasum.F... Compiling ypotri.F... @@ -49888,12 +49924,12 @@ Compiling util_version.F... Compiling util_nwchem_version.F... Compiling util_scalapack_info.F... -make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' Making all in md5 +make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' make[3]: Nothing to be done for '/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a'. make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' @@ -53487,7 +53523,7 @@ 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.515353 +Could not open file: tce_mrcc_sublock.F.2922763 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 @@ -53663,11 +53699,11 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F -echo "# Request modules from user: pnnl" >> nwchem_config.h -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 "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h @@ -53677,17 +53713,17 @@ echo "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG -cp util_module_avail_F.begin ../util/util_module_avail.F echo The following directories are excluded from the build: >> NWCHEM_CONFIG -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG +echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG +echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG +echo "No extra configuration libraries were added " >> NWCHEM_CONFIG +cp util_module_avail_F.begin ../util/util_module_avail.F +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG cat util_module_avail_F.end >> ../util/util_module_avail.F -echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG -echo "No extra configuration libraries were added " >> NWCHEM_CONFIG make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/config' ***warning LIBMPI ignored since FORCE_MPI_ENV not set*** ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** @@ -53699,11 +53735,11 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F -echo "# Request modules from user: pnnl" >> nwchem_config.h -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 "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h @@ -53737,11 +53773,11 @@ ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 -Making libraries in include test -d /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64 -make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include' test -d /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX64 ./util/util_nwchem_version.bash +Making libraries in include +make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/include' for dir in include basis geom inp input pstat rtdb task symmetry util peigs perfm bq cons NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol 64to32blas; do \ echo Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/$dir ; \ (cd /build/reproducible-path/nwchem-7.2.3/build-mpich/src/$dir; make SKIP_COMPILERS=1 include_stamp) ; \ @@ -55356,21 +55392,6 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling geom_hnd.F... -geom_hnd.F:4628:12: - - 4627 | 120 DO 260 NR=1,N2 - | 2 - 4628 | IK=IA(NR+1)+NR - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -geom_hnd.F:5062:40: - - 5062 | 20 if (parallel) call ga_brdcst(323, status, - | 1 -...... - 5141 | if (parallel) call ga_brdcst(32, a, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom_input.F:4587:12: 4587 | IF(ATOMIC) WRITE(IW,*) 'THIS IS AN ATOM' @@ -55406,6 +55427,21 @@ 4482 | integer kat,k,JJC4,JJS4,jjc2,j,i | ^ note: 'k' was declared here +geom_hnd.F:4628:12: + + 4627 | 120 DO 260 NR=1,N2 + | 2 + 4628 | IK=IA(NR+1)+NR + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +geom_hnd.F:5062:40: + + 5062 | 20 if (parallel) call ga_brdcst(323, status, + | 1 +...... + 5141 | if (parallel) call ga_brdcst(32, a, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom_input.F:4125:72: 4125 | return @@ -55561,14 +55597,6 @@ 173 | $ dbl_mb(i_values)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -input_mem.F:66:33: - - 63 | call brdcst(Msg_HeapMem, heap_size, mitob1, 0) - | 2 -...... - 66 | call brdcst(Msg_StkMem, overify, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). input_set.F:153:21: 153 | if (.not. status) call errquit @@ -55579,6 +55607,14 @@ 17 | logical status ! accumulates return codes | ^ note: 'status' was declared here +input_mem.F:66:33: + + 63 | call brdcst(Msg_HeapMem, heap_size, mitob1, 0) + | 2 +...... + 66 | call brdcst(Msg_StkMem, overify, mitob1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/input' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwctask.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwctask.a input_parse.o input_mem.o memory_input.o input_set.o input_title.o get_inp_file.o memory_def.o speech_input.o @@ -55626,14 +55662,6 @@ | | | | int Integer {aka long int} | %ld -rtdb_seq.c: At top level: -rtdb_seq.c:1192:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] - 1192 | char* fname) - | ~~~~~~^~~~~ -In file included from rtdb_seq.c:42: -rtdb.h:166:42: note: previously declared as an array 'char[36]' - 166 | extern int rtdb_seq_getfname(const int, char [36]); - | ^~~~~~~~~ rtdb.c: In function 'rtdb_broadcast': rtdb.c:91:11: warning: unused variable 'type' [-Wunused-variable] 91 | Integer type = msg_type; @@ -55646,6 +55674,14 @@ rtdb.h:145:38: note: previously declared as an array 'char[36]' 145 | extern int rtdb_getfname(const int, char [36]); | ^~~~~~~~~ +rtdb_seq.c: At top level: +rtdb_seq.c:1192:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] + 1192 | char* fname) + | ~~~~~~^~~~~ +In file included from rtdb_seq.c:42: +rtdb.h:166:42: note: previously declared as an array 'char[36]' + 166 | extern int rtdb_seq_getfname(const int, char [36]); + | ^~~~~~~~~ rtdb.c: In function 'rtdb_getfname': rtdb.c:219:10: warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] 219 | return status; @@ -55707,11 +55743,11 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb' Making libraries in task make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/task' -Compiling task_gradient.F... Compiling task_energy.F... -Compiling task_hessian.F... +Compiling task_gradient.F... Compiling task_optimize.F... Compiling task_freq.F... +Compiling task_hessian.F... Compiling task_dynamics.F... Compiling task_thermo.F... Compiling task_et.F... @@ -55727,38 +55763,22 @@ 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_gradient.F:560:50: +task_et.F:46:57: - 320 | $ numerical)) numerical = .false. - | 2 + 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) + | 2 ...... - 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_gradient.F:66:57: - - 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) | 1 -...... - 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) - | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_thermo.F:80:61: +task_freq.F:131:58: - 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task.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_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -55775,6 +55795,30 @@ 247 | if (.not.rtdb_put(rtdb,'xtb:verb',mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_thermo.F:80:61: + + 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_gradient.F:560:50: + + 320 | $ numerical)) numerical = .false. + | 2 +...... + 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_gradient.F:66:57: + + 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 +...... + 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -55815,14 +55859,7 @@ 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_et.F:46:57: - - 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) - | 2 -...... - 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling task_num_grad.F... task_hessian.F:302:72: 302 | end @@ -55833,15 +55870,17 @@ 166 | logical status, ignore, numerical, analytic | ^ note: 'status' was declared here -task_freq.F:131:58: +Compiling task_vscf.F... +Compiling task_property.F... +task.F:180:50: - 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) + | 1 ...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_num_grad.F... + 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling task_dntmc.F... task_optimize.F:160:63: 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -55850,20 +55889,8 @@ 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling task_vscf.F... -Compiling task_property.F... -Compiling task_dntmc.F... Compiling task_bsse.F... Compiling task_jefftce.F... -Compiling task_ncc.F... -task_dntmc.F:77:61: - - 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) @@ -55896,16 +55923,17 @@ 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)). -Compiling task_rfcf.F... -Compiling task_gwmol.F... -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)). +Compiling task_ncc.F... +Compiling task_rfcf.F... +Compiling task_gwmol.F... task_gwmol.F:82:53: 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -55922,6 +55950,14 @@ 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_rfcf.F:117:61: + + 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_bsse.F:452:51: 438 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) @@ -55984,16 +56020,15 @@ Compiling dosymops.F... Compiling gensym.f... Compiling gensym_extra.F... -Compiling sym_vec_sym.F... Compiling ludcmp.F... Compiling mprint.f... Compiling opprint.f... Compiling sym_put_geom.F... Compiling spgen.F... Compiling sym_map.F... +Compiling sym_vec_sym.F... Compiling sym_nwc.F... Compiling sym_apply_op.F... -Compiling sym_get_cart.F... gensym_extra.F:59:10: 59 | if (lgth.gt.0) then @@ -56004,9 +56039,15 @@ 32 | integer iop,lgth,unitf,print_level,i,j | ^ note: 'lgth' was declared here +Compiling sym_get_cart.F... Compiling sym_grp_name.F... Compiling sym_ap_cart.F... Compiling sym_cent_map.F... +gensym.f:314:13: + + 314 | isym=nops*3 + | ^ +Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] sym_vec_sym.F:99:36: 99 | integer isphcart, i_nbf_per_sh @@ -56017,11 +56058,6 @@ Compiling sym_op_get.F... Compiling sym_pr_all.F... Compiling sym_geom_prj.F... -gensym.f:314:13: - - 314 | isym=nops*3 - | ^ -Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] Compiling cross_prod.F... Compiling sym_op_cname.F... Compiling sym_pr_ops.F... @@ -56035,6 +56071,8 @@ Compiling sym_inv_op.F... Compiling sym_mo_adapt.F... Compiling sym_g_sym.F... +Compiling wrcell.F... +Compiling dctr.f... sym_bs_irrep.F:165:72: 165 | n = n + nbf_per_ir(ir) @@ -56045,11 +56083,8 @@ 25 | integer class, op, ir, itrace, i | ^ note: 'itrace' was declared here -Compiling wrcell.F... -Compiling dctr.f... Compiling sym_irrepname.F... Compiling sym_abelian.F... -Compiling sym_mol.F... sym_mo_adapt.F:324:30: 323 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -56057,6 +56092,7 @@ 324 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling sym_mol.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/symmetry' Compiling sym_sym.F... Compiling sym_mo_ap_op.F... @@ -56091,15 +56127,6 @@ Compiling ga_orth_vec.F... Compiling ga_ran_fill.F... Compiling ga_mix.F... -Compiling ga_list.F... -ga_ran_fill.F:40:53: - - 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) - | 2 -...... - 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). ga_iter_diag.F:377:72: 377 | end @@ -56110,12 +56137,20 @@ 83 | logical converged | ^ note: 'converged' was declared here +ga_ran_fill.F:40:53: + + 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) + | 2 +...... + 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling ga_list.F... Compiling ga_it_proj.F... Compiling ga_screen.F... Compiling ga_get_diag.F... Compiling fortchar.c... Compiling seq_output.F... -Compiling ga_mat2col.F... util_sgroup.F:168:54: 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) @@ -56124,11 +56159,18 @@ 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 ga_mat2col.F... +fortchar.c: In function 'fcrcv_': +fortchar.c:125:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] + 125 | } while ( clength == lenbuf && cstring[clength] != '\0'); + | ~~~~~~~^~~~~~~~~ +fortchar.c:106:10: note: while referencing 'cstring' + 106 | char cstring[FC_MAXLEN]; + | ^~~~~~~ Compiling util_ch_brd.F... Compiling two_ind_trn.F... Compiling util_pname.F... Compiling sread.F... -Compiling swrite.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -56137,6 +56179,8 @@ 35 | if (ls .gt. 0) call ga_brdcst(type, c, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling swrite.F... +Compiling banner.f... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -56145,17 +56189,9 @@ 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -fortchar.c: In function 'fcrcv_': -fortchar.c:125:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] - 125 | } while ( clength == lenbuf && cstring[clength] != '\0'); - | ~~~~~~~^~~~~~~~~ -fortchar.c:106:10: note: while referencing 'cstring' - 106 | char cstring[FC_MAXLEN]; - | ^~~~~~~ -Compiling banner.f... Compiling util_print.F... -cp util_v_stub.F util_version.F Compiling util_module_avail.F... +cp util_v_stub.F util_version.F Compiling util_nwchem_version.F... Compiling util_ga_version.F... Compiling util_nwchem_paper.F... @@ -56169,6 +56205,20 @@ Compiling util_wallsec.F... Compiling gather.f... Compiling scatter.f... +Compiling ga_trace_dg.F... +Compiling lcopy.f... +Compiling util_legal.F... +Compiling util_file_name.F... +Compiling util_io_unit.F... +ga_local_mdot.F:148:36: + + 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) + | 2 +...... + 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling util_speak.c... mk_fit_xf.F:95:10: 95 | If (Type .eq. 1) then @@ -56189,25 +56239,9 @@ 61 | Logical Status, DoSplit | ^ note: 'dosplit' was declared here -Compiling ga_trace_dg.F... -Compiling lcopy.f... -ga_local_mdot.F:148:36: - - 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) - | 2 -...... - 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling util_legal.F... -Compiling util_file_name.F... -Compiling util_io_unit.F... -Compiling util_speak.c... Compiling util_rtdb_speak.F... Compiling util_file_copy.c... Compiling util_file_unlink.c... -Compiling util_system.c... -Compiling util_sleep.c... util_legal.F:335:16: 335 | do while (next_line(ibegin,iend,ilen,',',newchr(1:len_newchr))) @@ -56218,9 +56252,9 @@ 316 | integer len_newchr | ^ note: 'len_newchr' was declared here +Compiling util_system.c... +Compiling util_sleep.c... Compiling util_rtdb_state.F... -Compiling ecce_print.c... -Compiling util_random.F... util_system.c: In function 'util_system_': util_system.c:40:16: warning: unused variable 'Siginit' [-Wunused-variable] 40 | void (*Siginit)(); @@ -56228,8 +56262,13 @@ util_system.c:39:9: warning: unused variable 'i' [-Wunused-variable] 39 | int i; | ^ +Compiling ecce_print.c... +Compiling util_random.F... Compiling util_job.F... Compiling util_getenv.F... +Compiling util_getarg.F... +Compiling util_nwchemrc.F... +Compiling util_md.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; @@ -56237,9 +56276,6 @@ util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ -Compiling util_getarg.F... -Compiling util_nwchemrc.F... -Compiling util_md.F... Compiling util_md_c.c... Compiling util_md_sockets.c... Compiling dgewr.F... @@ -56253,7 +56289,6 @@ Compiling movecs_ecce.F... Compiling get_density.F... Compiling moeig_read.F... -Compiling util_debug.c... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -56286,14 +56321,7 @@ 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -movecs_ecce.F:122:38: - - 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) - | 2 - 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) - 122 | call ecce_print1(csym, mt_int, sym, nmo) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling util_debug.c... nw_inp_from_file.F:46:72: 46 | end @@ -56312,14 +56340,14 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -moeig_read.F:69:45: +movecs_ecce.F:122:38: - 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status - | 2 - 68 | if (ok .eq. 1) then - 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) + | 2 + 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) + 122 | call ecce_print1(csym, mt_int, sym, nmo) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). bgj.F:399:60: 69 | & 1, itype)) then @@ -56330,6 +56358,14 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling util_erf.F... Compiling util_cflush.c... +moeig_read.F:69:45: + + 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status + | 2 + 68 | if (ok .eq. 1) then + 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling util_ascii_plot.F... Compiling util_length_scale.F... Compiling ga_it2.F... @@ -56433,6 +56469,7 @@ 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling util_dra_test.F... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -56497,6 +56534,46 @@ 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +ga_extra.F:52:47: + + 44 | call ga_get(g_a, i, i, j, j, number, 1) + | 2 +...... + 52 | call ga_get(g_a, i, i, j, j, znumber, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_extra.F:54:46: + + 46 | call ga_put(g_a,i, i, j, j, number, 1) + | 2 +...... + 54 | call ga_put(g_a,i, i, j, j, znumber, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +util_dra_test.F:101:38: + + 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 1 +...... + 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_dra_test.F:162:18: + + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 +...... + 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_dra_test.F:162:26: + + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 +...... + 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -56569,51 +56646,8 @@ 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -Compiling util_dra_test.F... Compiling util_eaf_test.F... -ga_extra.F:52:47: - - 44 | call ga_get(g_a, i, i, j, j, number, 1) - | 2 -...... - 52 | call ga_get(g_a, i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_extra.F:54:46: - - 46 | call ga_put(g_a,i, i, j, j, number, 1) - | 2 -...... - 54 | call ga_put(g_a,i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling util_sf_test.F... -util_dra_test.F:101:38: - - 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 1 -...... - 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:18: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:26: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling ga_lkain_2cpl3.F... -Compiling util_io.F... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -56646,7 +56680,10 @@ 387 | ierr = eaf_read(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ga_lkain_2cpl3.F... +Compiling util_io.F... Compiling util_xyz.F... +Compiling util_ma.F... ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -56679,7 +56716,6 @@ 1301 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_ma.F... Compiling util_mpinap.c... Compiling ga_lkain_2cpl3_ext.F... Compiling util_dgeev.F... @@ -56823,13 +56859,15 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). Compiling ga_orthog.F... +Compiling idamin.f... +Compiling util_jacobi.F... +Compiling util_rsg.f... echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a -Compiling idamin.f... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' -Compiling util_jacobi.F... -Compiling util_rsg.f... +Compiling stpr_sjacobi.F... +Compiling util_memcpy.c... ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -56840,8 +56878,6 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^ note: 'rnorm_prev' was declared here -Compiling stpr_sjacobi.F... -Compiling util_memcpy.c... Compiling ga_accback.c... Compiling ga_asymmetr.c... Compiling util_gnxtval.c... @@ -56861,10 +56897,9 @@ note: '__result_nxtask0' was declared here Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... -nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] Compiling util_sillysort.F... +nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] Compiling util_talker.c... -Compiling icopy.f... util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -56873,13 +56908,14 @@ 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling icopy.f... Compiling dsum.f... -util_talker.c: In function 'util_talker_': Compiling dgefa.f... +Compiling zsum.f... +util_talker.c: In function 'util_talker_': util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] 23 | int sock = 0, valread; | ^~~~~~~ -Compiling zsum.f... dgami.f:351:72: 351 | DCSEVL = 0.5D0*(B0-B2) @@ -56938,14 +56974,57 @@ Compiling mgscs.c... Compiling pscale.c... Compiling clustrxx5.c... +clustrfix.c: In function 'clustrfix_': +clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:42: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 139 | DoublePrecision eps, xj1, xj2; + | ^~~ +clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 134 | Integer me; + | ^~ +clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] + 128 | Integer j, num_cls, num_all_cls; + | ^~~~~~~~~~~ +clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] + 127 | Integer jblk, nblk; + | ^~~~ +clustrfix.c: At top level: +clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] + 62 | static Integer clustr_check(c1, cn, imin, imax) + | ^~~~~~~~~~~~ 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 ci_entry.c... +mgscs.c: In function 'mgscs': +mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld clustrxx4.c: In function 'clustrinv4_': clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 84 | DoublePrecision eps; @@ -56956,11 +57035,8 @@ clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 78 | Integer me, naproc, Zvec; | ^~~~~~ -chol_bcst.c: In function 'chol_pipe_bcast': pscale.c: In function 'pscale_': -chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 97 | Integer *junk, k, isize; - | ^~~~~ +Compiling peigs_dlasq1.c... pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] 232 | nproc, msize, maxinfo; | ^~~~~~~ @@ -56973,63 +57049,14 @@ pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 231 | Integer il, linfo, me, | ^~~~~ -ci_entry.c: In function 'ci_entry': -ci_entry.c:122:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 122 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -ci_entry.c:145:37: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 145 | printf("PeIGS: ci_entry_ :node %d : i < j \n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -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_': -peigs_dlasq1.c: In function 'peigs_dlasq1': -peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 33 | printf(" error in ylasq1 info = %d \n", *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -ci_entry.c:231:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 231 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 34 | sprintf( filename, "pdspevx.%d", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -ci_entry.c: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 -peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 12 | Integer i, j, iii, me, nproc; - | ^~~~~ +Compiling b_ortho.c... +clustrxx5.c: In function 'clustrinv5_': +clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] + 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; + | ^~~~ +Compiling chol_bcst.c... +Compiling choleski9.c... pstein5.c: In function 'pstein5': -ci_entry.c: In function 'ci_size_': 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", | ~^ @@ -57050,30 +57077,6 @@ | ~~~~~~ | | | Integer {aka long int} -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 -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 -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 -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 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", | ~^ @@ -57084,8 +57087,6 @@ | ~~ | | | Integer {aka long int} -clustrfix.c: In function 'clustrfix_': -ci_entry.c: In function 'fil_mapvec_': 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", | ~^ @@ -57096,42 +57097,6 @@ | ~~~~~~ | | | Integer {aka long int} -ci_entry.c:396:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 396 | printf(" Peigs: fil_mapvec_ node %d : first argument is NULL \n", mxmynd_()); - | ~^ ~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] - 39 | fflush(file); - | ^~~~~~~~~~~~ -ci_entry.c:397:19: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 397 | printf("me = %d fil_mapvec_ \n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:38:5: note: call to 'fclose' here - 38 | fclose(file); - | ^~~~~~~~~~~~ -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:402:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 402 | printf(" Peigs: fil_mapvec_ node %d : first argument %d out of bounds \n", mxmynd_(), *me); - | ~^ ~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld pstein5.c: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", | ~^ @@ -57142,13 +57107,6 @@ | ~~ | | | Integer {aka long int} -mgscs.c: In function 'mgscs': -clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", | ~^ @@ -57159,12 +57117,6 @@ | ~~~~~ | | | Integer {aka long int} -mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld 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", | ~^ @@ -57175,32 +57127,149 @@ | ~~~~~~~ | | | Integer {aka long int} -clustrfix.c:365:42: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -clustrxx5.c: In function 'clustrinv5_': -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: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) - | ^~~~~~~~~~~~ +Compiling ci_entry.c... +peigs_dlasq1.c: In function 'peigs_dlasq1': +peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 33 | printf(" error in ylasq1 info = %d \n", *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 34 | sprintf( filename, "pdspevx.%d", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 12 | Integer i, j, iii, me, nproc; + | ^~~~~ +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); + | ^~~~~~~~~~~~ +b_ortho.c: In function 'b_ortho': +b_ortho.c:190:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +b_ortho.c:190:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +b_ortho.c:190:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +chol_bcst.c: In function 'chol_pipe_bcast': +Compiling conjug22.c... +chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 97 | Integer *junk, k, isize; + | ^~~~~ +Compiling de_sym.c... +ci_entry.c: In function 'ci_entry': +choleski9.c: In function 'sub_chol0': +ci_entry.c:122:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 122 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:145:37: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 145 | printf("PeIGS: ci_entry_ :node %d : i < j \n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c: In function 'ci_entry_': +ci_entry.c:231:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 231 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:254:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 254 | printf( "PeIGS: ci_entry_ :node %d : i < j \n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c: In function 'ci_size_': +ci_entry.c:321:20: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~ +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 +choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~~~ +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 +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 +ci_entry.c: In function 'fil_mapvec_': +ci_entry.c:396:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 396 | printf(" Peigs: fil_mapvec_ node %d : first argument is NULL \n", mxmynd_()); + | ~^ ~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:397:19: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 397 | printf("me = %d fil_mapvec_ \n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:402:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 402 | printf(" Peigs: fil_mapvec_ node %d : first argument %d out of bounds \n", mxmynd_(), *me); + | ~^ ~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld 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); | ~^ ~~~ @@ -57261,37 +57330,6 @@ | | | | int Integer {aka long int} | %ld -b_ortho.c: In function 'b_ortho': -b_ortho.c:190:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -b_ortho.c:190:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -b_ortho.c:190:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} ci_entry.c: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); | ~^ ~~~ @@ -57325,10 +57363,8 @@ | | | | int Integer {aka long int} | %ld -Compiling conjug22.c... -Compiling de_sym.c... -Compiling exit.c... de_sym.c: In function 'un_load': +Compiling exit.c... de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] 250 | Integer indx, jndx, j, k, icount; | ^~~~~~ @@ -57341,8 +57377,6 @@ | ^~~~~ Compiling exit2.c... Compiling forLL.c... -Compiling forLU.c... -Compiling gmax.c... exit.c: In function 'g_exit2_': exit.c:78:35: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 78 | fprintf(stderr, "G_EXIT2: Node %d Error. A routine called g_exit2_, \n", me); @@ -57376,6 +57410,7 @@ | int Integer {aka long int} | %ld exit2.c: In function 'l_exit_': +Compiling forLU.c... 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); | ~^ ~~ @@ -57388,11 +57423,15 @@ | | | | int Integer {aka long int} | %ld +Compiling gmax.c... Compiling inverse.c... Compiling lu_mxm2.c... Compiling mapdif.c... Compiling mapdif1.c... -Compiling matmax.c... +mapdif.c: In function 'mapdif_': +mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 77 | Integer me; + | ^~ inverse.c: In function 'pipe_bcst_prev_col': inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 91 | Integer *junk, *ptr, k, isize; @@ -57401,10 +57440,7 @@ inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] 225 | Integer length; | ^~~~~~ -mapdif.c: In function 'mapdif_': -mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 77 | Integer me; - | ^~ +Compiling matmax.c... Compiling mdif2b.c... mapdif1.c: In function 'mapdif1_': mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] @@ -57414,6 +57450,23 @@ Compiling mdiff2.c... Compiling memreq.c... Compiling memreq_f.c... +Compiling mgs5.c... +Compiling mxm25.c... +memreq_f.c: In function 'fmemreq_': +memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +Compiling mxm5x.c... +Compiling mxm88.c... memreq.c: In function 'memreq_': memreq.c:181:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 181 | fprintf(stderr, " me = %d error in mapB in memreq.c \n",me); @@ -57427,7 +57480,6 @@ | | | | int Integer {aka long int} | %ld -Compiling mgs5.c... memreq.c:109:59: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 109 | Integer nvecsA, nvecsQ, nvecsQ_max, nvecsZ, nvecsZ_max, nvecsB; | ^~~~~~ @@ -57458,26 +57510,12 @@ 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_': -memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -Compiling mxm25.c... -Compiling mxm5x.c... -Compiling mxm88.c... Compiling mxm_ll1.c... Compiling onenorm.c... Compiling ortho.c... Compiling pdspev_c.c... +Compiling pdspevx.c... +Compiling pdspgv_c.c... ortho.c: In function 'ortho': ortho.c:162:44: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", @@ -57509,6 +57547,82 @@ | ~~ | | | Integer {aka long int} +pdspgv_c.c: In function 'pdspgv': +pdspgv_c.c:319:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 320 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspgv_c.c:319:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 320 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgv_c.c:352:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 353 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgv_c.c:352:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 353 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgv_c.c:386:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 387 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgv_c.c:386:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 387 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgv_c.c:406:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 406 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgv_c.c:432:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 432 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 229 | Integer i, j, k, isize, msize, me, nproc; + | ^~~~~ 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 ); @@ -57577,8 +57691,6 @@ pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, | ^~~~~ -Compiling pdspevx.c... -Compiling pdspgv_c.c... Compiling pdspgvx.c... pdspevx.c: In function 'pdspevx': pdspevx.c:353:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] @@ -57607,7 +57719,6 @@ | ~~~~~~ | | | Integer {aka long int} -Compiling pdsptri.c... 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", | ~^ @@ -57628,6 +57739,7 @@ | ~~~~~~ | | | Integer {aka long int} +Compiling pdsptri.c... pdspevx.c:482:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 482 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", | ~^ @@ -57660,7 +57772,6 @@ | | | | int Integer {aka long int} | %ld -Compiling peigs_cmod.f... 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 ); | ~^ ~~ @@ -57673,6 +57784,7 @@ | | | | 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 ); | ~^ ~~ @@ -57715,82 +57827,6 @@ pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ -pdspgv_c.c: In function 'pdspgv': -pdspgv_c.c:319:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 320 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspgv_c.c:319:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 320 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_c.c:352:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 353 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgv_c.c:352:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 353 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_c.c:386:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 387 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgv_c.c:386:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 387 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_c.c:406:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 406 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgv_c.c:432:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 432 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 229 | Integer i, j, k, isize, msize, me, nproc; - | ^~~~~ 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", @@ -57852,7 +57888,6 @@ | ~~~~~~ | | | Integer {aka long int} -Compiling pipe_fut.c... pdspgvx.c:532:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 532 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); | ~^ ~~ @@ -57889,7 +57924,6 @@ | | | | int Integer {aka long int} | %ld -Compiling pmmLSL.c... pdspgvx.c:828:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); | ~^ ~~ @@ -57902,8 +57936,9 @@ | | | | int Integer {aka long int} | %ld +Compiling pipe_fut.c... +Compiling pmmLSL.c... pdsptri.c: In function 'pdsptri': -Compiling pmmLUL.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", | ~^ @@ -57968,16 +58003,23 @@ | | | | int Integer {aka long int} | %ld +Compiling pmmLUL.c... Compiling pmmlsl2.c... -Compiling pxerbla.c... pmmLSL.c: In function 'pmmLSL': +pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; + | ^~~~~~ +Compiling pxerbla.c... +Compiling qsort.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:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; - | ^~~~~~ +pmmLUL.c: In function 'pmmLUL': +pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; + | ^~~~~~ +Compiling resid.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; @@ -57985,10 +58027,7 @@ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ -pmmLUL.c: In function 'pmmLUL': -pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; - | ^~~~~~ +Compiling residual.c... pxerbla.c: In function 'pxerbla2_': pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); @@ -57996,38 +58035,27 @@ | | | | int Integer {aka long int} | %ld -Compiling qsort.c... -Compiling resid.c... -Compiling residual.c... Compiling sfnorm.c... Compiling shellsort.c... Compiling soluf.c... Compiling sonenorm.c... Compiling soort.c... Compiling sort.c... -soluf.c: In function 'upperUF_': -soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] - 91 | DoublePrecision safeulp; - | ^~~~~~~ Compiling sorteig.c... sort.c: In function 'G_count': sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] 43 | Integer i, j, *k; | ^ +soluf.c: In function 'upperUF_': +soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] + 91 | DoublePrecision safeulp; + | ^~~~~~~ Compiling tred22.c... +Compiling treesort3.c... sorteig.c: In function 'sorteig': sorteig.c:61:27: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 61 | Integer me, naproc, nvecsZ, indx, jj, isaved, jlast, itmp, | ^~~~~~ -Compiling treesort3.c... -Compiling tresid.c... -Compiling util.c... -Compiling xerbla.c... -Compiling mapchk.c... -treesort3.c: In function 'reduce_list3': -treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] - 109 | Integer *junk, k, num_indx; - | ^~~~ 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); @@ -58035,25 +58063,33 @@ | | | | int Integer {aka long int} | %ld -Compiling pdiff.c... +Compiling tresid.c... tred22.c:354:43: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 354 | sprintf(msg, "TRED22:Error in argument %d \n", linfo); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld +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 util.c... +Compiling xerbla.c... +Compiling mapchk.c... +Compiling pdiff.c... tresid.c: In function 'tresid': tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] 118 | DoublePrecision t, derror, normA, ulp, dumb; | ^~~~ mapchk.c: In function 'mapchk_': +xerbla.c: In function 'xerbla': 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++; | ^~~~ -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_()); | ~^ ~~~~~~~~~ @@ -58073,6 +58109,7 @@ Compiling pgexit.c... Compiling reducemap.c... Compiling pstebz10.c... +Compiling pstebz11.c... pdiff.c: In function 'pdiff': pdiff.c:104:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 104 | fprintf( stderr, " Error in pdiff. me = %d not in proclist. \n", me ); @@ -58100,7 +58137,8 @@ | ~~~~~~~~~ | | | Integer {aka long int} -Compiling pstebz11.c... +Compiling inv_it4.c... +Compiling inv_it5.c... pgexit.c: In function 'pgexit': pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); @@ -58108,7 +58146,6 @@ | | | | int Integer {aka long int} | %ld -Compiling inv_it4.c... pstebz10.c: In function 'pstebz10_': pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 244 | DoublePrecision eps, tmp; @@ -58125,11 +58162,16 @@ pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ -Compiling inv_it5.c... Compiling inv_it3.c... -Compiling peigs_tldlfact.c... -Compiling clustrf5.c... pstebz11.c: In function 'pstebz11_': +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; + | ^~~~~~ +Compiling peigs_tldlfact.c... pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; | ^~~~~ @@ -58151,29 +58193,12 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ -inv_it4.c: In function 'inv_it4': -inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 78 | DoublePrecision xj, sep; - | ^~~ -inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] - 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; - | ^~~~~~ +Compiling clustrf5.c... inv_it5.c: In function 'inv_it5': inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] 72 | DoublePrecision xj, sep; | ^~~ Compiling r_ritz.c... -clustrf5.c: In function 'clustrf5_': -clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] - 188 | DoublePrecision ortol, xj, sepfine; - | ^~~~~ -r_ritz.c: In function 'r_ritz_': -r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] - 32 | DoublePrecision *dptr, *dscrat; - | ^~~~~~ -r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] - 32 | DoublePrecision *dptr, *dscrat; - | ^~~~ Compiling gdot.F... pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 512 | numeig = nhigh - nlow + 1; @@ -58187,6 +58212,17 @@ pstebz10.c:224:13: note: 'nlow' was declared here 224 | iii, m, nlow, me, nn_procs, | ^~~~ +r_ritz.c: In function 'r_ritz_': +r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] + 32 | DoublePrecision *dptr, *dscrat; + | ^~~~~~ +r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] + 32 | DoublePrecision *dptr, *dscrat; + | ^~~~ +clustrf5.c: In function 'clustrf5_': +clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] + 188 | DoublePrecision ortol, xj, sepfine; + | ^~~~~ pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -58219,10 +58255,6 @@ Compiling dgetavec.F... Compiling dgetavec2.f... Compiling dgetavec3.f... -Compiling types1.f... -Compiling xerbl2.f... -Compiling menode.f... -Compiling pairup.f... neblw2.F:123:72: 123 | RETURN @@ -58233,7 +58265,21 @@ 35 | INTEGER FUNCTION NEBLW2(N, V, D, E, WORK, INFO ) | ^ note: '__result_neblw2' was declared here +Compiling types1.f... +Compiling xerbl2.f... +Compiling menode.f... +Compiling pairup.f... Compiling xstop.f... +inverm.F:497:72: + + 497 | IC = ICD + | ^ +Warning: 'icd' may be used uninitialized [-Wmaybe-uninitialized] +inverm.F:422:22: + + 422 | INTEGER I,IC,ICD,IC0,IC1,IC2,MK1,MK2,MMAX + | ^ +note: 'icd' was declared here dstebz3.F:501:18: 501 | IF( GU.LT.WL ) THEN @@ -58274,25 +58320,20 @@ 194 | $ TMP1, TMP2, TNORM, ULP, WKILL, WL, WLU, WU, WUL | ^ note: 'wul' was declared here -inverm.F:497:72: - - 497 | IC = ICD - | ^ -Warning: 'icd' may be used uninitialized [-Wmaybe-uninitialized] -inverm.F:422:22: - - 422 | INTEGER I,IC,ICD,IC0,IC1,IC2,MK1,MK2,MMAX - | ^ -note: 'icd' was declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/src/f77' (cd ./comm; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/comm' -Compiling mxbrod.F... Compiling mxcombv1.F... +Compiling mxbrod.F... Compiling mxsubs.F... Compiling sum.F... Compiling maxx.F... Compiling peigs_dgop.F... +mxsubs.F:571:21: + + 571 | ireslt = mxwrit (data,isize,ito,itype) + | ^ +Warning: 'ireslt' may be used uninitialized [-Wmaybe-uninitialized] mxbrod.F:84:20: 84 | integer srcpos @@ -58308,11 +58349,6 @@ 135 | integer prtnr, prtlpos | ^ note: 'prtlpos' was declared here -mxsubs.F:571:21: - - 571 | ireslt = mxwrit (data,isize,ito,itype) - | ^ -Warning: 'ireslt' may be used uninitialized [-Wmaybe-uninitialized] make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/comm' (cd ./ctof; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/ctof' @@ -58321,13 +58357,6 @@ Compiling mxm5x_f.c... Compiling mxm88_f.c... Compiling onenorm_f.c... -Compiling ortho_f.c... -Compiling pdspev_f.c... -Compiling pdspevx_f.c... -Compiling pdspgv_f.c... -Compiling pdspgvx_f.c... -Compiling resid_f.c... -Compiling residual_f.c... bortho_f.c: In function 'bortho_': bortho_f.c:120:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", @@ -58359,7 +58388,40 @@ | ~~ | | | Integer {aka long int} +Compiling ortho_f.c... +Compiling pdspev_f.c... +Compiling pdspevx_f.c... +Compiling pdspgv_f.c... +Compiling pdspgvx_f.c... ortho_f.c: In function 'ortho_': +Compiling resid_f.c... +pdspevx_f.c: In function 'pdspevx_': +pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 171 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspevx_f.c:170:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 171 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspevx_f.c:182:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 182 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld 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", | ~^ @@ -58390,6 +58452,7 @@ | ~~ | | | Integer {aka long int} +Compiling residual_f.c... pdspev_f.c: In function 'pdspev_': pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -58417,33 +58480,6 @@ | | | | int Integer {aka long int} | %ld -pdspevx_f.c: In function 'pdspevx_': -pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 171 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspevx_f.c:170:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 171 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspevx_f.c:182:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 182 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld 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", @@ -58471,6 +58507,7 @@ | | | | int Integer {aka long int} | %ld +Compiling sonenorm_f.c... pdspgvx_f.c: In function 'pdspgvx_': pdspgvx_f.c:179:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -58498,7 +58535,6 @@ | | | | int Integer {aka long int} | %ld -Compiling sonenorm_f.c... Compiling tresid_f.c... Compiling choleski_f.c... Compiling inverse_f.c... @@ -58534,14 +58570,6 @@ Compiling bq_main.F... Compiling bq_force.F... Compiling bq_checksum.F... -bq_input.F:49:56: - - 49 | if (.not. rtdb_get(rtdb, 'bq:max_nbq', mt_int, 1, max_nbq)) - | 1 -...... - 523 | & mt_dbl,ncenter_tmp,charge)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). bq_rtdb.F:109:50: 102 | if(.not. rtdb_put(irtdb,tag,mt_int,1,ncent)) @@ -58550,6 +58578,14 @@ 109 | if(.not. rtdb_put(irtdb,tag,mt_dbl,3*ncent,dbl_mb(i_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +bq_input.F:49:56: + + 49 | if (.not. rtdb_get(rtdb, 'bq:max_nbq', mt_int, 1, max_nbq)) + | 1 +...... + 523 | & mt_dbl,ncenter_tmp,charge)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/bq' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libbq.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libbq.a bq_input.o bq_data.o bq_rtdb.o bq_main.o bq_force.o bq_checksum.o @@ -58566,14 +58602,6 @@ Compiling cons_springs.F... Compiling cons_rtdb.F... Compiling cons_data.F... -cons.F:564:20: - - 564 | > mt_int,1,nfa) - | 1 -...... - 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cons_rtdb.F:1041:21: 1014 | if(.not.rtdb_get(rtdb,tag_n,mt_int,1,nc)) then @@ -58590,6 +58618,14 @@ 31 | if(.not.rtdb_put(rtdb,tag,mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +cons.F:564:20: + + 564 | > mt_int,1,nfa) + | 1 +...... + 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cons_springs.F:184:52: 60 | status=rtdb_get(rtdb,tag_n,mt_int,1,nhb) @@ -58658,7 +58694,6 @@ :11:0: note: this is the location of the previous definition -Compiling int_canon.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS @@ -58666,6 +58701,7 @@ :11:0: note: this is the location of the previous definition +Compiling int_canon.F... Compiling int_chk_init.F... Compiling int_chk_sh.F... Compiling int_func_c.F... @@ -58683,6 +58719,10 @@ 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling int_l1epe.F... +Compiling int_l2e2c.F... +Compiling int_l2e3c.F... +Compiling int_lgen1e.F... exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) @@ -58691,16 +58731,13 @@ 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling int_l1epe.F... -Compiling int_l2e2c.F... -Compiling int_l2e3c.F... -Compiling int_lgen1e.F... Compiling int_mem.F... Compiling int_mpolel.F... Compiling int_mpole.F... Compiling int_nint.F... Compiling int_pgen1e.F... Compiling int_projpole.F... +Compiling int_term.F... int_mpole.F:315:72: 315 | if (Li.eq.-1) i_gen = i_gen_save @@ -58711,6 +58748,7 @@ 103 | integer i_gen_save, j_gen_save | ^ note: 'i_gen_save' was declared here +Compiling intd_1eh1.F... int_mpole.F:316:72: 316 | if (Lj.eq.-1) j_gen = j_gen_save @@ -58721,14 +58759,12 @@ 103 | integer i_gen_save, j_gen_save | ^ note: 'j_gen_save' was declared here -Compiling int_term.F... -Compiling intd_1eh1.F... -Compiling intd_1eov.F... int_projpole.F:168:72: 168 | if (Li.eq.-1) i_gen = i_gen_save | ^ Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] +Compiling intd_1eov.F... int_projpole.F:88:24: 88 | integer i_gen_save @@ -58742,6 +58778,8 @@ Compiling intd_init.F... Compiling intd_1e3ov.F... Compiling intbd_init4c.F... +Compiling intbd_2e4c.F... +Compiling intbdd_init4c.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -58766,20 +58804,7 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intbd_2e4c.F... -Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... -intd_init.F:368:50: - - 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) - | 2 -...... - 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling intd_mpolel.F... -Compiling intdd_1eh1.F... -Compiling intdd_1eov.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -58788,6 +58813,7 @@ 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling intd_mpolel.F... intbd_2e4c.F:293:32: 227 | call ycopy (numint,eri,1,scr,1) @@ -58796,8 +58822,9 @@ 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_1eh1.F... +Compiling intdd_1eov.F... Compiling intdd_2e2c.F... -Compiling intdd_2e4c.F... intbdd_2e4c.F:236:25: 236 | call ycopy (numint,eri,1,scr,1) @@ -58806,6 +58833,15 @@ 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) +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_2e4c.F... Compiling intdd_2e3c.F... Compiling intdd_init.F... Compiling intp_1eke.F... @@ -58813,6 +58849,9 @@ Compiling intp_1epe.F... Compiling intp_2e2c.F... Compiling intp_2e3c.F... +Compiling intp_mpole.F... +Compiling intp_1e1cpe.F... +Compiling intp_2e3ct.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -58821,10 +58860,6 @@ 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling intp_mpole.F... -Compiling intp_1e1cpe.F... -Compiling intp_2e3ct.F... -Compiling intp_mpolel.F... intp_mpole.F:203:72: 203 | if (Li.eq.-1) i_gen = i_gen_save @@ -58835,6 +58870,7 @@ 83 | integer i_gen_save, j_gen_save | ^ note: 'i_gen_save' was declared here +Compiling intp_mpolel.F... intp_mpole.F:204:72: 204 | if (Lj.eq.-1) j_gen = j_gen_save @@ -58849,7 +58885,6 @@ Compiling intpd_1e1cpe.F... Compiling intpd_1eke.F... Compiling intpd_1eov.F... -Compiling intpd_1epe.F... intp_mpolel.F:202:10: 202 | if ((num_int+l_int*ij_int_x).gt.lmpint) then @@ -58860,6 +58895,7 @@ 121 | integer l_int, ij_int, ij_int_x, num_int | ^ note: 'num_int' declared here +Compiling intpd_1epe.F... Compiling intpd_2e2c.F... Compiling intpd_2e3c.F... Compiling intpd_2e3ct.F... @@ -58876,8 +58912,8 @@ Compiling int_giaol10.F... Compiling int_giaos10.F... Compiling int_giaotv10.F... -Compiling int_giao_2e.F... Compiling int_giaobq10.F... +Compiling int_giao_2e.F... Compiling int_pso.F... Compiling int_dso.F... Compiling int_ops.F... @@ -58917,13 +58953,11 @@ Compiling hf1.F... Compiling hf1mke3.f... Compiling hf1mkr.f... -Compiling hf2.F... Compiling hf1set3.F... +Compiling hf2.F... Compiling hf2mkr.F... Compiling hf2oi.f... Compiling hf3OIs.f... -Compiling hfabc.f... -Compiling hfctr3.f... hf1.F:190:72: 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod @@ -58934,6 +58968,8 @@ 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd | ^ note: 'npp' declared here +Compiling hfabc.f... +Compiling hfctr3.f... Compiling hferi.F... Compiling hferi_gen.F... Compiling hfkei.f... @@ -59180,6 +59216,19 @@ Compiling spec_block.F... Compiling cshneg.f... Compiling d_datlog.F... +Compiling spec_calcint.F... +Compiling spec_destiny.F... +Compiling memoha.F... +big_service.F:805:72: + + 805 | s=zero + | ^ +Warning: 'zero' is used uninitialized [-Wuninitialized] +big_service.F:805:12: + + 805 | s=zero + | ^ +note: 'zero' was declared here texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) @@ -59430,19 +59479,6 @@ 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -Compiling spec_calcint.F... -big_service.F:805:72: - - 805 | s=zero - | ^ -Warning: 'zero' is used uninitialized [-Wuninitialized] -big_service.F:805:12: - - 805 | s=zero - | ^ -note: 'zero' was declared here -Compiling spec_destiny.F... -Compiling memoha.F... amshift.F:82:72: 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) @@ -59488,6 +59524,96 @@ 341 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:84:72: + + 84 | * bl(nblock1),nbl1,nbl2,nbl4) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: + + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: + + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: + + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: + + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -59793,107 +59919,11 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:84:72: - - 84 | * bl(nblock1),nbl1,nbl2,nbl4) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -Compiling precalc2.F... spec_calcint.F:102:72: 102 | call doblock2(ibl,bl(ijblock),idoit) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_face.F:1064:72: - - 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) - | 1 -Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:106:72: 106 | call doblock2(kbl,bl(klblock),jdoit) @@ -60034,14 +60064,6 @@ 379 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_face.F:1463:48: - - 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then - | 2 -...... - 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) spec_calcint.F:379:72: 379 | * isbl_size,isbl_point) @@ -60082,11 +60104,6 @@ 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_face.F:1552:19: - - 1552 | common /ganz/ ll9(9) ,na,nn4(4) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (112 vs 672 bytes) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) @@ -60252,6 +60269,26 @@ 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +Compiling precalc2.F... +Compiling prepint.F... +texas_face.F:1064:72: + + 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) + | 1 +Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(8) +texas_face.F:1463:48: + + 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then + | 2 +...... + 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +texas_face.F:1552:19: + + 1552 | common /ganz/ ll9(9) ,na,nn4(4) + | 1 +Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (112 vs 672 bytes) texas_face.F:1159:19: 1159 | common /ganz/ lcore,iov,last,nganz(67) @@ -60262,7 +60299,6 @@ 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) | 1 Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (1520016 vs 24 bytes) -Compiling prepint.F... texas_face.F:1757:25: 1757 | common /ctxs_index/ maxsh,ifp,inx(1) @@ -60273,6 +60309,7 @@ 1917 | common /ctxs_index/ maxsh,ifp,inx(1) | 1 Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) +Compiling lab_reorder.F... precalc2.F:34:72: 34 | * nij_uniqe,bl(ij_uniqe_p) ) @@ -60353,7 +60390,6 @@ 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -Compiling lab_reorder.F... Compiling rt123.F... Compiling shells.F... Compiling time.f... @@ -60467,6 +60503,28 @@ :11:0: note: this is the location of the previous definition +Compiling uniq_pairs.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 transfor.F... precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) @@ -60507,28 +60565,6 @@ 1606 | factab=abs( est_is*est_js ) | ^ note: 'factab' was declared here -Compiling uniq_pairs.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 transfor.F... Compiling gencon.f... gencon.f:352:72: @@ -60547,7 +60583,6 @@ Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) Compiling derivat.F... Compiling convert.f... -Compiling test_calc2.f... spec_destiny.F:341:72: 341 | icfx(integ_n0)=iix(1) @@ -60588,7 +60623,39 @@ 259 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here +Compiling test_calc2.f... Compiling screened_op.F... +Compiling trobsa.F... +trobsa.F:292:72: + + 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:329:72: + + 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:348:72: + + 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:364:72: + + 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:372:72: + + 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:382:72: + + 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) precalc2.F:579:72: 579 | fctpp= abs( est_ip*est_jp ) @@ -60624,7 +60691,6 @@ 1115 | icfx(integ_n0)=iix(1) | ^ Warning: 'MEM[(integer(kind=8)[4] *)&iix][0]' may be used uninitialized [-Wmaybe-uninitialized] -Compiling trobsa.F... spec_destiny.F:1023:19: 1023 | dimension iix(4) @@ -60660,36 +60726,6 @@ 1023 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here -trobsa.F:292:72: - - 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:329:72: - - 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:348:72: - - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:364:72: - - 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:372:72: - - 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:382:72: - - 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) trobsa.F:348:72: 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) @@ -60803,8 +60839,8 @@ 42 | integer n_zeta_c_e ! length of ecp exponent array | ^ note: 'n_zeta_c_e' was declared here -Compiling ecp_angint.f... Compiling ecp_3j_prod.f... +Compiling ecp_angint.f... Compiling ecp_angrad.f... Compiling ecp_bess_asy.F... Compiling ecp_bess_pow.f... @@ -60813,7 +60849,6 @@ Compiling ecp_c2snorm.F... Compiling ecp_c2srecur.f... Compiling ecp_cart_xpd.F... -Compiling ecp_contract.f... ecp_c2snorm.F:42:72: 42 | wa = wa/sqrt(wb*wc) @@ -60824,6 +60859,7 @@ 20 | double precision wa,wb,wc,zero,half | ^ note: 'wa' was declared here +Compiling ecp_contract.f... Compiling ecp_cstrans.F... ecp_cart_xpd.F:117:32: @@ -60836,11 +60872,11 @@ Compiling ecp_down_m.f... Compiling ecp_gaussq.f... Compiling ecp_init_c2s.F... -Compiling ecp_int0.F... Compiling ecp_init_con.F... +Compiling ecp_int0.F... +Compiling ecp_int1.F... Compiling ecp_int2.F... Compiling ecp_integral.F... -Compiling ecp_int1.F... Compiling ecp_matpi.F... Compiling ecp_matpr.F... Compiling ecp_radint0.F... @@ -60868,12 +60904,6 @@ Compiling ecp_local2.F... Compiling ecp_locint1.F... Compiling ecp_skipint.F... -Compiling ecp_t1_Q3asy.F... -Compiling ecp_t1_Q3int.F... -Compiling ecp_t1_Q3pow.F... -Compiling ecp_t1_Q4int.F... -Compiling ecp_t2_init3.f... -Compiling ecp_t2_init4.f... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) @@ -60884,6 +60914,12 @@ 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac | ^ note: 'prefac' was declared here +Compiling ecp_t1_Q3asy.F... +Compiling ecp_t1_Q3int.F... +Compiling ecp_t1_Q3pow.F... +Compiling ecp_t1_Q4int.F... +Compiling ecp_t2_init3.f... +Compiling ecp_t2_init4.f... Compiling ecp_t2_p3pow.F... Compiling ecp_t2_p4pow.F... Compiling ecp_ind_var.f... @@ -60917,6 +60953,7 @@ Compiling hnd_sxyz.F... Compiling hnd_txyz.F... Compiling hnd_initd.F... +Compiling hnd_d1emem.F... hnd_sxyz.F:18:52: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz @@ -60932,7 +60969,6 @@ 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^ Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hnd_d1emem.F... Compiling hnd_stvintd.F... Compiling hnd_dderij.F... Compiling hnd_sd_ij.F... @@ -61108,6 +61144,7 @@ Compiling rel_pot.F... Compiling rel_pot2.F... Compiling rel_2e4c_sf.F... +Compiling rel_LLSS.F... rel_onel.F:9:19: 9 | c:tex- \nonumber \\ @@ -61116,7 +61153,6 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_LLSS.F... Compiling rel_SSLL.F... Compiling rel_SSSS.F... Compiling rel_init_con.F... @@ -61124,7 +61160,6 @@ Compiling zora_input.F... Compiling x2c_input.F... Compiling rel_oneld.F... -Compiling rel_oneld_cosmo.F... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ @@ -61133,6 +61168,7 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_oneld_cosmo.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ @@ -61212,6 +61248,9 @@ Compiling atomd.F... Compiling denmad.F... Compiling jacod.F... +Compiling pdfded.F... +Compiling tracd.F... +Compiling cmergd.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -61220,9 +61259,6 @@ 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling pdfded.F... -Compiling tracd.F... -Compiling cmergd.F... Compiling densid.F... Compiling densid_z.F... Compiling oeigd.F... @@ -61230,7 +61266,6 @@ Compiling trafsd.F... Compiling creded.F... Compiling square.F... -Compiling tramad.F... jacod.F:141:72: 141 | f(iebr) = tt*sx - f(iebr)*cx @@ -61241,6 +61276,7 @@ 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt | ^ note: 'tt' was declared here +Compiling tramad.F... Compiling datoms.F... Compiling guess_mem.F... Compiling starcd.F... @@ -61266,16 +61302,8 @@ Compiling rhf_fock_2e.F... Compiling scf_lindep.F... Compiling ga_atom_blk.F... -Compiling scf_input.F... Compiling scf.F... -scf_lindep.F:69:51: - - 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 2 -...... - 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling scf_input.F... Compiling schwarz_init.F... Compiling vectors_inp.F... Compiling int_1e_ga.F... @@ -61296,7 +61324,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling schwarz_pr.F... -Compiling ga_orth_mos.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -61313,7 +61340,15 @@ 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling schwarz_tidy.F... +Compiling ga_orth_mos.F... +scf_lindep.F:69:51: + + 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 2 +...... + 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -61330,6 +61365,7 @@ 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling schwarz_tidy.F... Compiling int2e_balance.F... Compiling vectors.F... Compiling scf_sym_scr.F... @@ -61340,6 +61376,19 @@ Compiling schwarz_max.F... Compiling movecs_proj.F... Compiling movecs_rotate.F... +Compiling movecs_molden.F... +Compiling ao_fock_2e.F... +Compiling movecs_lock.F... +int_1e_ga.F:706:72: + + 706 | ocache=ocache_save + | ^ +Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] +int_1e_ga.F:625:25: + + 625 | logical ocache_save + | ^ +note: 'ocache_save' was declared here mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) @@ -61356,29 +61405,9 @@ 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_molden.F... -Compiling ao_fock_2e.F... -movecs_proj.F:181:32: - - 172 | call int_init(rtdb,2,basis_handles) - | 2 -...... - 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling movecs_lock.F... Compiling fock_2e.F... -int_1e_ga.F:706:72: - - 706 | ocache=ocache_save - | ^ -Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] -int_1e_ga.F:625:25: - - 625 | logical ocache_save - | ^ -note: 'ocache_save' was declared here Compiling fock_2e_et.F... +Compiling fock_2e_a.F... int_1e_ga.F:423:72: 423 | ocache=ocache_save @@ -61389,6 +61418,14 @@ 208 | logical ocache_save | ^ note: 'ocache_save' was declared here +movecs_proj.F:181:32: + + 172 | call int_init(rtdb,2,basis_handles) + | 2 +...... + 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) movecs_lock.F:77:26: 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) @@ -61397,7 +61434,7 @@ 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling fock_2e_a.F... +Compiling print_aoints.F... fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -61446,7 +61483,6 @@ 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling print_aoints.F... Compiling fock_2e_b.F... Compiling fock_upd_blk.F... Compiling fock_2e_cdf.F... @@ -61456,10 +61492,6 @@ Compiling rohf_nr_sol.F... Compiling rohf_wrap.F... Compiling rohf_canon.F... -Compiling rohf_k2cf.F... -Compiling rohf_precon.F... -Compiling rohf_shift.F... -Compiling rohf_step.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -61540,14 +61572,6 @@ 337 | & g_tmp, g_tmp2, 0.0d0, g_movecs(2)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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:339:39: 128 | if (.not. ga_destroy(g_movecs)) @@ -61564,8 +61588,18 @@ 341 | if (.not. ga_destroy(g_tmp2)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_rotate.F... -Compiling scf_get_info.F... +Compiling rohf_k2cf.F... +Compiling rohf_precon.F... +Compiling rohf_shift.F... +rohf.F:135:14: + + 135 | $ int_mb(k_irs), nmo) + | 1 +...... + 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling rohf_step.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -61614,7 +61648,62 @@ 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_hscale.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)). rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -61623,21 +61712,17 @@ 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling rohf_rotate.F... +Compiling scf_get_info.F... +Compiling rohf_hscale.F... Compiling fock_2e_file.F... Compiling rohf_hxx.F... Compiling rohf_fock.F... Compiling rohf_fock2g.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 scf_movecs.F... Compiling rohf_h1e.F... Compiling rohf_h2e.F... +Compiling rohf_hessv2.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -61646,17 +61731,6 @@ 255 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_hessv2.F... -Compiling rohf_dens.F... -scf_movecs.F:94:40: - - 16 | $ g_movecs)) - | 2 -...... - 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling movecs_phase.F... rohf_fock.F:255:46: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -61681,7 +61755,27 @@ 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rohf_dens.F... +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 movecs_phase.F... Compiling riscf_fock.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 riscf_init.F... +Compiling riscf_list.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -61794,75 +61888,17 @@ 552 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling riscf_init.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 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... riscf_list.F:101:40: 101 | logical function riscf_del_3c_ints (handle) | ^ Warning: '__result_riscf_del_3c_ints' may be used uninitialized [-Wmaybe-uninitialized] -Compiling uhf.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -61875,9 +61911,6 @@ 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_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -61918,6 +61951,9 @@ 279 | & ga_create_atom_blocked(geom, all_bas_han, 'rohf: cdens') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling print_1eints.F... +Compiling riscf_square.F... +Compiling riscf_io.F... riscf_square.F:75:57: 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) @@ -61927,10 +61963,20 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling movecs_pr_anal.F... +Compiling rohf_lagr.F... Compiling rohf_diis.F... Compiling rhf_fock.F... -Compiling rohf_lagr.F... Compiling multipole.F... +vectors.F:997:72: + + 997 | end + | ^ +Warning: '__result_movecs_converged' may be used uninitialized [-Wmaybe-uninitialized] +vectors.F:873:39: + + 873 | logical function movecs_converged(rtdb, basis, scftype, filename) + | ^ +note: '__result_movecs_converged' was declared here Compiling ga_mat_to_vec.F... Compiling movecs_frag.F... rohf_diis.F:164:23: @@ -61954,6 +62000,7 @@ 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, | 1 Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) +Compiling localize.F... movecs_frag.F:84:63: 56 | $ call errquit('movecs_fragment: no fragment info?',0, @@ -61962,10 +62009,12 @@ 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 localize.F... Compiling int_dip_ga.F... Compiling fock_xc.F... Compiling fock_j_fit.F... +Compiling rohf_jkfac.F... +Compiling uhf_jkfac.F... +Compiling rohf_hessv3.F... fock_xc.F:117:54: 103 | & calc_type)) then @@ -62016,119 +62065,15 @@ 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_jkfac.F... -Compiling uhf_jkfac.F... -Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... fock_j_fit.F:17:45: 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) | 1 Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) -Compiling fock_2e_cam.F... Compiling ga_get2eri.F... Compiling scf_frozemb.F... Compiling print_integrals.F... -rohf_hessv3.F:862:54: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:863:54: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:882:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 882 | & g_tmp2,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:883:56: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:888:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 888 | & g_tmp3,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:890:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 890 | & g_dpv,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:69:17: - - 69 | $ pflg, g_movecs, oskel, noskew, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -fock_2e_cam.F:118:49: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:118:55: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:134:51: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:134:57: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:140:50: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:140:56: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rohf_hessv2_ext.F... uhf.F:2010:31: @@ -62219,7 +62164,107 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rohf_hessv3_ext.F... -Compiling uhf_hessv2_ext.F... +fock_2e_cam.F:118:49: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:118:55: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:134:51: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:134:57: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:140:50: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:140:56: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rohf_hessv3.F:862:54: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:863:54: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:882:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 882 | & g_tmp2,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:883:56: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:888:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 888 | & g_tmp3,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:890:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 890 | & g_dpv,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:69:17: + + 69 | $ pflg, g_movecs, oskel, noskew, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -62298,7 +62343,7 @@ 867 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling uhf_precond_ext.F... +Compiling uhf_hessv2_ext.F... rohf_hessv2_ext.F:102:72: 102 | chunk(1) = dims(1) @@ -62309,19 +62354,10 @@ 53 | integer dims(3),chunk(3), | ^ note: 'dims' declared here +Compiling uhf_precond_ext.F... Compiling scf_dump_evp_input.F... Compiling cosmo_fock.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' -scf_dump_evp_input.F:74:72: - - 74 | & action="write",status="replace") - | ^ -Warning: 'funit' may be used uninitialized [-Wmaybe-uninitialized] -scf_dump_evp_input.F:18:22: - - 18 | integer :: funit - | ^ -note: 'funit' declared here Making all in fast make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' rohf_hessv3_ext.F:88:11: @@ -62334,16 +62370,16 @@ 429 | & g_movecs, ! in : MO coefficients | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -vectors.F:997:72: +scf_dump_evp_input.F:74:72: - 997 | end + 74 | & action="write",status="replace") | ^ -Warning: '__result_movecs_converged' may be used uninitialized [-Wmaybe-uninitialized] -vectors.F:873:39: +Warning: 'funit' may be used uninitialized [-Wmaybe-uninitialized] +scf_dump_evp_input.F:18:22: - 873 | logical function movecs_converged(rtdb, basis, scftype, filename) - | ^ -note: '__result_movecs_converged' was declared here + 18 | integer :: funit + | ^ +note: 'funit' declared here uhf_hessv2_ext.F:4115:72: 4115 | & GA_ERR) @@ -62374,6 +62410,7 @@ 2418 | & dims(3),chunk(3) | ^ note: 'dims' declared here +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' uhf_hessv2_ext.F:343:72: 343 | chunk(1) = dims(1) @@ -62395,6 +62432,7 @@ Compiling comp4_ext.F... Compiling schwarz_sh.F... Compiling int2e_file.F... +Compiling ao_replicated.F... fock_2e_lab.F:1609:46: 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, @@ -62415,8 +62453,6 @@ 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 ao_replicated.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' ao_replicated.F:988:72: 988 | do i = ilo, ihi @@ -62446,8 +62482,8 @@ Compiling gauleg.f... Compiling solver.F... Compiling vsint.F... -Compiling fastj_direct.F... Compiling pot_shell.F... +Compiling fastj_direct.F... Compiling fastj_range.f... Compiling newfmm.F... solver.F:1030:15: @@ -62480,23 +62516,18 @@ 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -Compiling potential.F... -fastj.F:170:11: +vsint.F:999:72: - 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) - | 2 -...... - 170 | $ oversample)) oversample = 1.8d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -fastj.F:1994:36: + 999 | n4=n5 + | ^ +Warning: 'n5' is used uninitialized [-Wuninitialized] +vsint.F:999:11: - 650 | $ radial*double_factorial(n+l+1)/ - | 2 -...... - 1994 | $ 2d0*log(double_factorial(n))+ - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 999 | n4=n5 + | ^ +note: 'n5' was declared here +Compiling potential.F... +Compiling sint.F... newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -62513,17 +62544,22 @@ 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -vsint.F:999:72: +fastj.F:170:11: - 999 | n4=n5 - | ^ -Warning: 'n5' is used uninitialized [-Wuninitialized] -vsint.F:999:11: + 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) + | 2 +...... + 170 | $ oversample)) oversample = 1.8d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +fastj.F:1994:36: - 999 | n4=n5 - | ^ -note: 'n5' was declared here -Compiling sint.F... + 650 | $ radial*double_factorial(n+l+1)/ + | 2 +...... + 1994 | $ 2d0*log(double_factorial(n))+ + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). sint.F:146:72: 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) @@ -62574,6 +62610,36 @@ 88 | double precision qm2, qm1, q0, qp1, qp2, start | ^ note: 'start' was declared here +newfmm.F:580:72: + + 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) + | ^ +Warning: 'xo' may be used uninitialized [-Wmaybe-uninitialized] +newfmm.F:530:37: + + 530 | double precision hx, hy, hz, xo, yo, zo, sum, + | ^ +note: 'xo' was declared here +newfmm.F:580:72: + + 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) + | ^ +Warning: 'yo' may be used uninitialized [-Wmaybe-uninitialized] +newfmm.F:530:41: + + 530 | double precision hx, hy, hz, xo, yo, zo, sum, + | ^ +note: 'yo' was declared here +newfmm.F:580:72: + + 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) + | ^ +Warning: 'zo' may be used uninitialized [-Wmaybe-uninitialized] +newfmm.F:530:45: + + 530 | double precision hx, hy, hz, xo, yo, zo, sum, + | ^ +note: 'zo' was declared here fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -62634,36 +62700,6 @@ 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, | ^ note: 'z' was declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'xo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:37: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^ -note: 'xo' was declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'yo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:41: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^ -note: 'yo' was declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'zo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:45: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^ -note: 'zo' was declared here solver.F:99:72: 99 | $ write(6,15) etime(tt) - start @@ -62749,6 +62785,7 @@ 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/moints' moints_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -62789,36 +62826,6 @@ 96 | $ 1, odisk)) odisk = .false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -moints_full.F:886:42: - - 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) - | 2 -...... - 886 | call ga_get(g_tmp, 1, nbf, i, i, work, nbf) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -moints_full.F:887:52: - - 710 | call ga_put(g_mofock, 1, hi, i, i, buf, 1) - | 2 -...... - 887 | call ga_put(g_vecs,1, nbf, map(i), map(i), work, nbf) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -moints_full.F:192:11: - - 103 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) - | 2 -...... - 192 | $ occ_frozen)) occ_frozen = 0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -moints_full.F:374:72: - - 374 | $ nsym, sym_lo, sym_hi) - | 1 -Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/moints' direct_mp2.F:118:58: 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -62827,6 +62834,14 @@ 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +sifs1.F:1371:13: + + 911 | & fcore, ibitv, ierr ) + | 2 +...... + 1371 | & wdummy, idummy, ierr ) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) sifs0.F:236:72: 236 | nbig = ( ( nbig + 2*chunk ) / chunk ) * chunk @@ -62847,14 +62862,35 @@ 138 | integer nbig, chunk, nword, ibvfac, space | ^ note: 'nbig' was declared here -sifs1.F:1371:13: +moints_full.F:886:42: - 911 | & fcore, ibitv, ierr ) - | 2 + 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) + | 2 ...... - 1371 | & wdummy, idummy, ierr ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 886 | call ga_get(g_tmp, 1, nbf, i, i, work, nbf) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +moints_full.F:887:52: + + 710 | call ga_put(g_mofock, 1, hi, i, i, buf, 1) + | 2 +...... + 887 | call ga_put(g_vecs,1, nbf, map(i), map(i), work, nbf) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +moints_full.F:192:11: + + 103 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) + | 2 +...... + 192 | $ occ_frozen)) occ_frozen = 0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +moints_full.F:374:72: + + 374 | $ nsym, sym_lo, sym_hi) + | 1 +Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) sifs1.F:2034:72: 2034 | do 250 i = (i1+skipd), i2 @@ -63033,6 +63069,22 @@ 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)) + | 2 +...... + 71 | if (.not. rtdb_get(rtdb,'dft:ipop', mt_int, 1, ipop)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +cdft_inp.F:89:53: + + 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_conv)) + | 2 +...... + 89 | if (.not. rtdb_put(rtdb,'dft:ipop', mt_int, 1, ipop)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). conv_inp.F:191:55: 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) @@ -63057,22 +63109,6 @@ 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cdft_inp.F:71:54: - - 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) - | 2 -...... - 71 | if (.not. rtdb_get(rtdb,'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cdft_inp.F:89:53: - - 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_conv)) - | 2 -...... - 89 | if (.not. rtdb_put(rtdb,'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). grid_inp.F:144:60: 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) @@ -63169,14 +63205,6 @@ 209 | & mt_int, 1, iterations)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -xc_inp.F:4094:55: - - 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) - | 2 -...... - 4094 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_inpana.F:1093:28: 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) @@ -63193,6 +63221,14 @@ 1114 | if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +xc_inp.F:4094:55: + + 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) + | 2 +...... + 4094 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/input_dft' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a dft_inpana.o dft_rdinput.o dft_input.o tol_inp.o grid_inp.o xc_inp.o conv_inp.o cdft_inp.o occup_input.o @@ -63281,7 +63317,6 @@ 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)). -Compiling dft_fock_efield.F... dft_fockbld.F:207:72: 207 | & time2_ke-time1_ke @@ -63322,6 +63357,7 @@ 82 | double precision time1_pot,time2_pot | ^ note: 'time2_pot' was declared here +Compiling dft_fock_efield.F... dft_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) @@ -63335,6 +63371,7 @@ 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling dft_frac_mo.F... dft_canorg.F:221:53: 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. @@ -63343,17 +63380,7 @@ 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling dft_frac_mo.F... -dft_diagn.F:172:72: - - 172 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 - | ^ -Warning: 'time1' may be used uninitialized [-Wmaybe-uninitialized] -dft_diagn.F:53:28: - - 53 | double precision time1,time2 - | ^ -note: 'time1' was declared here +Compiling dft_nwmolden.F... dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -63362,7 +63389,6 @@ 276 | $ (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)/INTEGER(8)). -Compiling dft_nwmolden.F... dft_scf.F:404:7: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -63464,7 +63490,6 @@ 95 | $ call errquit (pname//"invalid negative exp_cutoff") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling dft_spinflip.F... dft_frac_mo.F:59:9: 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) @@ -63473,6 +63498,19 @@ 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_diagn.F:172:72: + + 172 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 + | ^ +Warning: 'time1' may be used uninitialized [-Wmaybe-uninitialized] +dft_diagn.F:53:28: + + 53 | double precision time1,time2 + | ^ +note: 'time1' was declared here +Compiling dft_spinflip.F... +Compiling dft_quickguess.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft' dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -63481,8 +63519,6 @@ 98 | call ga_brdcst(1984, eval, ispin, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_quickguess.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft' dft_canorg.F:468:72: 468 | dft_nonzvecs=max(noc,dft_nonzvecs) @@ -63577,11 +63613,12 @@ Compiling dft_cg_guess.F... Compiling dft_cg_solve.F... Compiling dft_get_conv_info.F... -Compiling dft_roks_fock.F... Compiling dft_roks_energy.F... +Compiling dft_roks_fock.F... Compiling dft_roks_hessv_2e.F... Compiling dft_roks_hessv.F... Compiling dft_roks_hessv_xx.F... +Compiling dft_roks_nr_solve.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -63590,8 +63627,6 @@ 39 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_roks_nr_solve.F... -Compiling dft_roks_search_precond.F... dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -63600,6 +63635,19 @@ 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling dft_roks_search_precond.F... +dft_roks_hessv_2e.F:298:57: + + 282 | & calc_type)) then + | 2 +...... + 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_roks_step_energy.F... +Compiling dft_uks_energy.F... +Compiling dft_uks_hessv_2e.F... +Compiling dft_uks_hessv.F... dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -63640,59 +63688,7 @@ 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_roks_hessv_2e.F:298:57: - - 282 | & calc_type)) then - | 2 -...... - 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling dft_roks_step_energy.F... -Compiling dft_uks_energy.F... -Compiling dft_uks_hessv_2e.F... -Compiling dft_uks_hessv.F... Compiling dft_uks_nr_solve.F... -dft_roks_fock.F:435:72: - - 435 | & time2_2e-time1_2e - | ^ -Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_fock.F:110:31: - - 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^ -note: 'time1_2e' was declared here -dft_roks_fock.F:435:72: - - 435 | & time2_2e-time1_2e - | ^ -Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_fock.F:110:41: - - 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^ -note: 'time2_2e' was declared here -dft_roks_fock.F:472:72: - - 472 | & time2_xc-time1_xc - | ^ -Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_fock.F:110:51: - - 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^ -note: 'time1_xc' was declared here -dft_roks_fock.F:472:72: - - 472 | & time2_xc-time1_xc - | ^ -Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_fock.F:110:61: - - 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^ -note: 'time2_xc' was declared here dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -63701,7 +63697,14 @@ 54 | $ nr_gswitch)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dft_uks_search_precond.F... +dft_cg_solve.F:120:11: + + 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. + | 2 +...... + 120 | & ssmear))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_cg_info.F:60:56: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -63718,14 +63721,26 @@ 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_cg_solve.F:120:11: +dft_roks_nr_solve.F:292:72: - 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)). + 292 | & time2_rot-time1_rot + | ^ +Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_nr_solve.F:58:32: + + 58 | double precision time1_rot, time2_rot + | ^ +note: 'time1_rot' was declared here +dft_roks_nr_solve.F:292:72: + + 292 | & time2_rot-time1_rot + | ^ +Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_nr_solve.F:58:43: + + 58 | double precision time1_rot, time2_rot + | ^ +note: 'time2_rot' was declared here dft_roks_hessv_2e.F:265:72: 265 | & time2_2e-time1_2e @@ -63766,75 +63781,56 @@ 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_xc' was declared here -dft_uks_energy.F:331:49: - - 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then - | 2 -...... - 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_roks_nr_solve.F:292:72: - - 292 | & time2_rot-time1_rot - | ^ -Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_nr_solve.F:58:32: - - 58 | double precision time1_rot, time2_rot - | ^ -note: 'time1_rot' was declared here -dft_roks_nr_solve.F:292:72: - - 292 | & time2_rot-time1_rot - | ^ -Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_nr_solve.F:58:43: - - 58 | double precision time1_rot, time2_rot - | ^ -note: 'time2_rot' was declared here -Compiling dft_uks_step_energy.F... -dft_uks_energy.F:251:72: +dft_roks_fock.F:435:72: - 251 | & time2_2e-time1_2e + 435 | & time2_2e-time1_2e | ^ Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:31: +dft_roks_fock.F:110:31: - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time1_2e' was declared here -dft_uks_energy.F:251:72: +dft_roks_fock.F:435:72: - 251 | & time2_2e-time1_2e + 435 | & time2_2e-time1_2e | ^ Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:41: +dft_roks_fock.F:110:41: - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_2e' was declared here -dft_uks_energy.F:272:72: +dft_roks_fock.F:472:72: - 272 | & time2_xc-time1_xc + 472 | & time2_xc-time1_xc | ^ Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:51: +dft_roks_fock.F:110:51: - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time1_xc' was declared here -dft_uks_energy.F:272:72: +dft_roks_fock.F:472:72: - 272 | & time2_xc-time1_xc + 472 | & time2_xc-time1_xc | ^ Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:61: +dft_roks_fock.F:110:61: - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_xc' was declared here +Compiling dft_uks_search_precond.F... +Compiling dft_uks_step_energy.F... +dft_uks_energy.F:331:49: + + 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then + | 2 +...... + 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_uks_nr_solve.F:199:72: 199 | & time2_rot-time1_rot @@ -63895,6 +63891,46 @@ 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_xc' was declared here +dft_uks_energy.F:251:72: + + 251 | & time2_2e-time1_2e + | ^ +Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_energy.F:26:31: + + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^ +note: 'time1_2e' was declared here +dft_uks_energy.F:251:72: + + 251 | & time2_2e-time1_2e + | ^ +Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_energy.F:26:41: + + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^ +note: 'time2_2e' was declared here +dft_uks_energy.F:272:72: + + 272 | & time2_xc-time1_xc + | ^ +Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_energy.F:26:51: + + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^ +note: 'time1_xc' was declared here +dft_uks_energy.F:272:72: + + 272 | & time2_xc-time1_xc + | ^ +Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_energy.F:26:61: + + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^ +note: 'time2_xc' was declared here make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft_cg' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a dft_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o @@ -63916,6 +63952,7 @@ Compiling diis_bsolve_so.F... Compiling diis_bld12_so.F... Compiling diis_core_so.F... +Compiling diis_hamwgt_so.F... dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) @@ -63932,7 +63969,8 @@ 526 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling diis_hamwgt_so.F... +Compiling diis_refvec_so.F... +Compiling movecs_anal_so.F... grad_force_so.F:269:63: 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -63941,11 +63979,7 @@ 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling diis_refvec_so.F... -Compiling movecs_anal_so.F... Compiling getv_coul.F... -Compiling getv_exch0.F... -Compiling getv_exchX.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -64010,6 +64044,7 @@ 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling getv_exch0.F... dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -64034,7 +64069,6 @@ 1288 | call int_1e_ga(ao_bas_han, ao_bas_han, g_so, 'so', oskel) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling getv_exchY.F... dft_scf_so.F:1885:32: 1883 | call ecce_print1 ('iteration counter', mt_int, iter, 1) @@ -64059,9 +64093,12 @@ 2340 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling getv_exchX.F... +Compiling getv_exchY.F... Compiling getv_exchZ.F... Compiling getv_dftxc.F... Compiling sym_mo_adapt_so.F... +Compiling sym_char_tab_so.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -64078,9 +64115,9 @@ 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling sym_char_tab_so.F... Compiling scf_sym_adap_so.F... Compiling sym_mo_ap_op_so.F... +Compiling sym_op_clsfy_so.F... sym_mo_adapt_so.F:436:30: 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -64088,28 +64125,9 @@ 436 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling sym_op_clsfy_so.F... Compiling ga_orth_mos_so.F... Compiling ga_orthog_so.F... Compiling sym_op_cname_so.F... -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) -Compiling grad_dens_so2.F... -Compiling dft_scf_utils_so.F... sym_mo_adapt_so.F:343:18: 343 | if(i1 .eq. pair)i1 = i2 @@ -64130,6 +64148,24 @@ 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair | ^ note: 'i2' was declared here +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) +Compiling grad_dens_so2.F... +Compiling dft_scf_utils_so.F... Compiling dft_frac_mo_so.F... Compiling xc_exso.F... Compiling getv_coul_cd.F... @@ -64273,11 +64309,14 @@ Compiling scat_mat.F... Compiling setACmat.F... Compiling xc_becke88.F... -Compiling xc_bnl.F... Compiling xc_dirac.F... +Compiling xc_bnl.F... Compiling xc_dirac_screened.F... Compiling xc_fitv.F... Compiling xc_hfexch.F... +Compiling xc_lebedev.F... +Compiling xc_lyp88.F... +Compiling xc_perdew86.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -64286,9 +64325,6 @@ 2530 | call ycopy(nq,0d0,0,crad,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling xc_lyp88.F... -Compiling xc_lebedev.F... -Compiling xc_perdew86.F... Compiling xc_perdew91.F... Compiling xc_pw91lda.F... Compiling xc_pw91ldag.F... @@ -64320,7 +64356,6 @@ Compiling xc_murakn.F... Compiling xc_mitani.F... Compiling xc_mitani_dmr.F... -Compiling xc_signf.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -64361,11 +64396,11 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here +Compiling xc_signf.F... Compiling xc_gill96.F... Compiling xc_xmpw91.F... Compiling xc_xpkzb99.F... Compiling xc_cpkzb99.F... -Compiling xc_cMpbe96.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -64406,6 +64441,7 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here +Compiling xc_cMpbe96.F... Compiling xc_xtpss03.F... Compiling xc_ctpss03.F... Compiling xc_oep.F... @@ -64512,11 +64548,6 @@ Compiling xc_xpw6.F... Compiling xc_xvs98.F... Compiling xc_cvs98.F... -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss1' may be used uninitialized [-Wmaybe-uninitialized] xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -64527,61 +64558,26 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at1' was declared here -xc_cm05.F:275:36: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^ -note: 'sss1' was declared here xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) | ^ Warning: 'at10' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss2' may be used uninitialized [-Wmaybe-uninitialized] xc_xm05.F:54:31: 54 | double precision at, at10, at11, C1, C2, fL, fNL | ^ note: 'at10' was declared here -xc_cm05.F:275:42: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^ -note: 'sss2' was declared here xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) | ^ Warning: 'at11' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss3' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:48: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^ -note: 'sss3' was declared here -xc_cm05.F:339:72: - - 339 | W = sss0+U*(sss1+U*(sss2+U*(sss3+U*sss4))) - | ^ -Warning: 'sss4' may be used uninitialized [-Wmaybe-uninitialized] xc_xm05.F:54:37: 54 | double precision at, at10, at11, C1, C2, fL, fNL | ^ note: 'at11' was declared here -xc_cm05.F:275:54: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^ -note: 'sss4' was declared here xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -64663,6 +64659,46 @@ | ^ note: 'at9' was declared here Compiling xc_xm06.F... +xc_cm05.F:350:72: + + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) + | ^ +Warning: 'sss1' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:36: + + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^ +note: 'sss1' was declared here +xc_cm05.F:350:72: + + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) + | ^ +Warning: 'sss2' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:42: + + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^ +note: 'sss2' was declared here +xc_cm05.F:350:72: + + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) + | ^ +Warning: 'sss3' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:48: + + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^ +note: 'sss3' was declared here +xc_cm05.F:339:72: + + 339 | W = sss0+U*(sss1+U*(sss2+U*(sss3+U*sss4))) + | ^ +Warning: 'sss4' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:54: + + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^ +note: 'sss4' was declared here Compiling xc_cm06.F... xc_cm05.F:220:72: @@ -64962,6 +64998,7 @@ Warning: 'cc33' may be used uninitialized [-Wmaybe-uninitialized] Compiling xc_cscanl.F... Compiling ts_pc.F... +Compiling xc_xncap.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -65117,8 +65154,6 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here -Compiling xc_xncap.F... -Compiling xc_xr2scan.F... xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) @@ -65179,6 +65214,7 @@ 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^ note: 'dalphadt' was declared here +Compiling xc_xr2scan.F... Compiling xc_xr2scanl.F... Compiling xc_cr2scan.F... Compiling xc_cr2scanl.F... @@ -65240,8 +65276,8 @@ Compiling ga_chol_seq.F... Compiling ga_inv_seq.F... Compiling dft_invio.F... -Compiling dft_print_mats.F... Compiling dft_save_mats.F... +Compiling dft_print_mats.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/util' dft_print_mats.F:85:27: @@ -65267,27 +65303,6 @@ Compiling dft_utilmap.F... Compiling dft_genutils.F... Compiling dft_cholinv.F... -dft_frozemb_fde.F:238:20: - - 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then - | 2 -...... - 238 | & mt_dbl,1,tol2e_sleazy)) tol2e_sleazy = 1.d-4 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dft_frozemb_fde.F:360:41: - - 360 | call grid_quadv0_fde(rtdb, g_dens, g_electronic_fde, - | 1 -Warning: Rank mismatch in argument 'g_vxc' at (1) (rank-1 and scalar) -dft_frozemb_fde.F:492:31: - - 202 | call dfill(nbf_fde, 0.0d0, dbl_mb(k_svals), 1) - | 2 -...... - 492 | call dfill(mbf_ao*mbf_ao,0,dbl_mb(k_fock_fde),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_genutils.F:45:72: 45 | $ call errquit (pname//"n1 must equal n2") @@ -65314,6 +65329,27 @@ 134 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +dft_frozemb_fde.F:238:20: + + 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then + | 2 +...... + 238 | & mt_dbl,1,tol2e_sleazy)) tol2e_sleazy = 1.d-4 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_frozemb_fde.F:360:41: + + 360 | call grid_quadv0_fde(rtdb, g_dens, g_electronic_fde, + | 1 +Warning: Rank mismatch in argument 'g_vxc' at (1) (rank-1 and scalar) +dft_frozemb_fde.F:492:31: + + 202 | call dfill(nbf_fde, 0.0d0, dbl_mb(k_svals), 1) + | 2 +...... + 492 | call dfill(mbf_ao*mbf_ao,0,dbl_mb(k_fock_fde),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_utilmap.F:125:72: 125 | A (get_lo(3).le.get_hi(3)) @@ -65364,6 +65400,7 @@ 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling grid_memory.F... grid_invariant.F:235:19: 151 | call ycopy(9,0d0,0,qrot, 1) @@ -65420,9 +65457,7 @@ 33 | & r4, RR, q1 | ^ note: 'r4' was declared here -Compiling grid_memory.F... Compiling grid_update_rtdb.F... -Compiling grid_tasks.F... grid_acc_def.F:336:57: 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -65439,6 +65474,7 @@ 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling grid_tasks.F... grid_update_rtdb.F:33:66: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) @@ -65458,6 +65494,8 @@ Compiling grid_gen_pts.F... Compiling grid_setspac.F... Compiling grid_neighb.F... +Compiling grid_cleanup.F... +Compiling grid_gaussq.F... grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -65482,11 +65520,10 @@ 116 | call ga_dgop(msg_igop_tru6,minexp,ncenters,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grid_cleanup.F... -Compiling grid_gaussq.F... Compiling grid_finpts.F... Compiling grid_init.F... Compiling grid_loop.F... +Compiling grid_xcfit.F... grid_init.F:83:22: 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) @@ -65495,7 +65532,6 @@ 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling grid_xcfit.F... Compiling dftg_loop.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/grid' grid_checks.F:66:72: @@ -65528,10 +65564,6 @@ 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling grid_quadv0.F... -Compiling grid_quadv0a.F... -Compiling grid_quadv0b.F... -Compiling grid_quadvc.F... grid_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 @@ -65542,8 +65574,20 @@ 36 | double precision ass,distnc,distnn,wsum | ^ note: 'ass' was declared here +Compiling grid_quadv0.F... +Compiling grid_quadv0a.F... +Compiling grid_quadv0b.F... +Compiling grid_quadvc.F... Compiling grid_file.F... Compiling grid_eaf.F... +grid_quadv0a.F:237:34: + + 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes + | 1 +...... + 274 | call ga_dgop(2015, q_becke , ncenters, '+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0.F:463:72: 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) @@ -65637,14 +65681,6 @@ 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 @@ -65757,6 +65793,22 @@ Compiling dftg_gridv0b.F... Compiling dftg_griddo.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/dftgrad' +dftg_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_gridv0a.F:147:56: 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) @@ -65798,22 +65850,6 @@ 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)) @@ -65954,6 +65990,15 @@ 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +tddft_davidson.F:262:51: + + 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) + | 2 +...... + 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling tddft_residual.F... tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -66026,15 +66071,6 @@ 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_davidson.F:262:51: - - 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) - | 2 -...... - 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling tddft_residual.F... Compiling tddft_analysis.F... Compiling tddft_dftinit.F... Compiling tddft_finalize.F... @@ -66080,8 +66116,6 @@ Compiling tddft_restart.F... Compiling tddft_s2.F... Compiling tddft_simpleso.F... -Compiling tddft_lanczos.F... -Compiling tddft_lanczos_tda.F... tddft_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -66090,15 +66124,9 @@ 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_lanczos.F... +Compiling tddft_lanczos_tda.F... Compiling tddft_dipole.F... -tddft_lanczos.F:144:10: - - 142 | 1 xc_active_save)) xc_active_save=.false. - | 2 - 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, - 144 | 1 calc_type_save)) calc_type_save=0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -66115,6 +66143,14 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_lanczos.F:144:10: + + 142 | 1 xc_active_save)) xc_active_save=.false. + | 2 + 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, + 144 | 1 calc_type_save)) calc_type_save=0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tddft_lanczos.F:148:60: 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) @@ -66184,9 +66220,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tddft_grad_load_xy.F... -Compiling tddft_grad_tp.F... -Compiling tddft_grad_compute_t.F... -Compiling tddft_grad_r.F... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -66211,8 +66244,9 @@ 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_grad_compute_r.F... -Compiling tddft_grad_trans_mo2ao.F... +Compiling tddft_grad_tp.F... +Compiling tddft_grad_compute_t.F... +Compiling tddft_grad_r.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -66237,17 +66271,11 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_grad_compute_r.F... +Compiling tddft_grad_trans_mo2ao.F... Compiling tddft_grad_trans_ao2mo.F... Compiling tddft_grad_mat_to_vec.F... Compiling tddft_grad_solve.F... -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_trans_mo2ao.F:196:72: 196 | ahi(1) = ir @@ -66260,6 +66288,15 @@ note: 'iroot' was declared here Compiling tddft_grad_epsilon.F... Compiling tddft_grad_solve_product.F... +tddft_grad_compute_r.F:644:60: + + 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) + | 2 +...... + 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_grad_solve_precond.F... tddft_grad_trans_ao2mo.F:199:72: 199 | blo(1) = (ip-1)*nroot+ir @@ -66270,7 +66307,6 @@ 98 | integer iroot ! the first root to be transformed | ^ note: 'iroot' was declared here -Compiling tddft_grad_solve_precond.F... Compiling tddft_grad_compute_p.F... tddft_grad_solve_product.F:125:19: @@ -66287,6 +66323,8 @@ Compiling tddft_grad_compute_g.F... Compiling tddft_grad_grad_1e.F... Compiling tddft_grad_grad_2e.F... +Compiling tddft_grad_make_2pdm.F... +Compiling tddft_grad_print_result.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -66295,11 +66333,10 @@ 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_make_2pdm.F... -Compiling tddft_grad_print_result.F... Compiling tddft_grad_print_array.F... Compiling tddft_grad_compute_energy.F... Compiling tddft_grad_anti_symmetrize.F... +Compiling tddft_grad_gxc.F... tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -66324,11 +66361,9 @@ 932 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_gxc.F... Compiling tddft_grad_irreg_acc.F... Compiling tddft_grad_fxc_l.F... Compiling tddft_grad_fix_exc.F... -Compiling tddft_grad_store_gradient.F... tddft_grad_irreg_acc.F:149:72: 149 | ld(2) = lenk @@ -66339,10 +66374,12 @@ 63 | integer lenk ! the number of consequetive functions in the | ^ note: 'lenk' was declared here +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_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) @@ -66351,7 +66388,6 @@ 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_dfxc.F... Compiling tddft_grad_quadv0b.F... Compiling tddft_grad_dvxc.F... Compiling tddft_grad_mpole.F... @@ -66379,8 +66415,6 @@ Compiling calc_zora_EFGZ4_SO.F... Compiling dft_zora_NMR.F... Compiling zora_getv_NMRCS_SR.F... -Compiling calc_zora_NMRCS_SR.F... -Compiling dft_zora_EPR.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -66397,6 +66431,8 @@ 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling calc_zora_NMRCS_SR.F... +Compiling dft_zora_EPR.F... dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') @@ -66414,7 +66450,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling dft_zora_EPR-NMR_tools.F... Compiling zora_getv_EPR.F... -Compiling calc_zora_EPR.F... dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -66425,6 +66460,7 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^ note: 'scf_dbl' was declared here +Compiling calc_zora_EPR.F... Compiling dft_zora_Hyperfine.F... dft_zora_EPR.F:47:32: @@ -66434,22 +66470,6 @@ 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_zora_NMR.F:1086:37: - - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 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_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -66506,8 +66526,25 @@ 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)). Compiling zora_getv_HFine.F... Compiling calc_zora_HFine.F... +Compiling zora_getv_sf.F... dft_zora_EPR.F:376:72: 376 | factor=(-0.25d0)*coeffpol*ppt @@ -66518,7 +66555,6 @@ 339 | double precision toac(2),coeffpol,toscale | ^ note: 'coeffpol' was declared here -Compiling zora_getv_sf.F... dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) @@ -66539,23 +66575,6 @@ 458 | integer noc1 ! Total # of occupied MOs | ^ note: 'noc1' declared here -dft_zora_Hyperfine.F:1515:38: - - 1504 | $ 1,hfineatoms)) - | 2 -...... - 1515 | $ hfineatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_Hyperfine.F:48:32: - - 48 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 1504 | $ 1,hfineatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling zora_getv_so.F... zora_getv_sf.F:293:72: 293 | g_dens(1)=g_dens0(1) @@ -66576,7 +66595,7 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -Compiling calc_EFG.F... +Compiling zora_getv_so.F... dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -66593,20 +66612,26 @@ 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)). -Compiling calc_zora_sf.F... -dft_zora_Hyperfine.F:814:72: +dft_zora_Hyperfine.F:1515:38: - 814 | & nexc) - | ^ -Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_Hyperfine.F:782:33: + 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: - 782 | integer l_zetanuc,k_zetanuc - | ^ -note: 'k_zetanuc' 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)). +Compiling calc_EFG.F... +Compiling calc_zora_sf.F... Compiling calc_zora_so.F... Compiling calc_zora_facs.F... -Compiling get_ints_zora.F... zora_getv_so.F:282:72: 282 | g_dens(1)=g_dens0(1) @@ -66627,6 +66652,17 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here +dft_zora_Hyperfine.F:814:72: + + 814 | & nexc) + | ^ +Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_Hyperfine.F:782:33: + + 782 | integer l_zetanuc,k_zetanuc + | ^ +note: 'k_zetanuc' declared here +Compiling get_ints_zora.F... Compiling zora_recalc.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/zora' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/zora' @@ -66684,14 +66720,19 @@ Compiling zmat_spectral_range.F... Compiling zmat_max_abs_elem.F... Compiling zmat_compare.F... +zmat_max_abs_elem.F:47:72: + + 47 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) zmat_checksum.F:44:72: 44 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_max_abs_elem.F:47:72: +zmat_spectral_range.F:55:72: - 47 | $ call errquit (pname//"n1 must equal n2") + 55 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) pack_ga2buffer.F:133:39: @@ -66720,11 +66761,6 @@ 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_spectral_range.F:55:72: - - 55 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) Compiling elem_compare.F... Compiling calc_array_partitioning.F... zmat_inv.F:240:72: @@ -66881,6 +66917,7 @@ Compiling rt_tddft_zora_scale.F... Compiling rt_tddft_project.F... Compiling rt_tddft_zdens_tot_movecs.F... +Compiling rt_tddft_restart.F... rt_tddft_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -66911,6 +66948,15 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +Compiling rt_tddft_mocap.F... +rt_tddft_calc.F:363:31: + + 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) + | 2 +...... + 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). rt_tddft_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -66941,17 +66987,23 @@ 661 | $ dbl_mb(iocc), dbl_mb(ievals)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -Compiling rt_tddft_restart.F... -rt_tddft_calc.F:363:31: +Compiling rt_tddft_calc_dip_contribs.F... +rt_tddft_restart.F:240:29: - 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) + 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 ...... - 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) + 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). -Compiling rt_tddft_mocap.F... -Compiling rt_tddft_calc_dip_contribs.F... rt_tddft_excite.F:376:47: 376 | val = val * rt_tddft_hann_window (field, tt) @@ -66981,22 +67033,8 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). Compiling rt_tddft_spatialcap.F... -rt_tddft_restart.F:240:29: - - 237 | call ga_brdcst(100001, it_in, msglen, 0) - | 2 -...... - 240 | call ga_brdcst(100002, tt_in, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -rt_tddft_restart.F:284:31: - - 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") - | 2 -...... - 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +Compiling rt_tddft_spatial_potential.F... +Compiling rt_tddft_complex_evals.F... rt_tddft_calc_dip_contribs.F:207:25: 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) @@ -67005,8 +67043,26 @@ 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling rt_tddft_spatial_potential.F... -Compiling rt_tddft_complex_evals.F... +rt_tddft_project.F:221:72: + + 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) + | 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_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -67072,26 +67128,6 @@ 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_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_complex_evals.F:246:29: 242 | call ga_brdcst(100001, diff, msglen, 0) @@ -67150,22 +67186,6 @@ 110 | $ mt_dbl,1,tol_zero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -rt_tddft_input_visualization.F:131:59: - - 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) - | 2 -...... - 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -rt_tddft_input_mocap.F:120:61: - - 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) - | 2 -...... - 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -67190,6 +67210,22 @@ 239 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmax',mt_dbl,3,qmax)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rt_tddft_input_visualization.F:131:59: + + 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) + | 2 +...... + 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +rt_tddft_input_mocap.F:120:61: + + 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) + | 2 +...... + 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input.F:136:22: 65 | $ mt_int,1,nfields)) @@ -67258,14 +67294,6 @@ Compiling rt_tddft_init_common.F... Compiling rt_tddft_clean.F... Compiling task_rt_tddft.F... -rt_tddft_init_rtdb.F:38:22: - - 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// - | 2 -...... - 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). rt_tddft_init_common.F:79:22: 66 | $ mt_dbl, 1, local_d_conv)) then @@ -67279,6 +67307,14 @@ 217 | params%iwhat_max = iwhat_max | ^ Warning: 'iwhat_max' is used uninitialized [-Wuninitialized] +rt_tddft_init_rtdb.F:38:22: + + 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// + | 2 +...... + 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). rt_tddft_init_coulcdfit.F:39:23: 39 | integer iwhat_max @@ -67505,6 +67541,11 @@ Compiling calc_x2c_wmoment_scalar.F... Compiling calc_x2c_hfc_scalar.F... Compiling write_x2c_pc_dip.F... +calc_x2c_1e_scalar_ga.F:688:13: + + 688 | info = ga_cholesky('L', g_m, -1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) Compiling read_x2c_pc_dip.F... calc_x2c_efg_scalar.F:480:23: @@ -67546,17 +67587,12 @@ 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) -Compiling x2c_utils.F... calc_x2c_hfc_scalar.F:227:72: 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) | 1 Warning: Missing actual argument for argument '_formal_13' at (1) +Compiling x2c_utils.F... Compiling x2c_scf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/x2c' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock @@ -67586,10 +67622,6 @@ Compiling open_3ci.F... Compiling put_3cints.F... Compiling get_3cints.F... -Compiling rimp2.F... -Compiling dgecop.F... -Compiling lnblnk.f... -Compiling max_v_diag.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -67598,7 +67630,22 @@ 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling rimp2.F... +Compiling dgecop.F... +Compiling lnblnk.f... +Compiling max_v_diag.F... +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_parm.F... +Compiling rimp2_timers.F... +Compiling pr_corr_map.F... +Compiling prog_report.F... rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) @@ -67607,21 +67654,10 @@ 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling rimp2_timers.F... -Compiling pr_corr_map.F... -Compiling prog_report.F... Compiling xf3ci_mem12.F... Compiling iamax.f... Compiling rimp2_e_mem.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rimp2' -rimp2.F:130:54: - - 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). rimp2_e_mem.F:124:12: 59 | $ 'RIMP2_E_Mem: Unable to allocate minimal GA', 0, GA_ERR) @@ -67679,6 +67715,8 @@ Compiling stpr_pmat.f... Compiling stpr_prntpd.f... Compiling stpr_projec.f... +Compiling stpr_putbck.f... +Compiling stpr_readsq.F... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -67695,8 +67733,6 @@ 454 | if (.not.rtdb_put(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling stpr_putbck.f... -Compiling stpr_readsq.F... Compiling stpr_save.F... Compiling stpr_setmass.f... Compiling stpr_stepcor.F... @@ -67804,6 +67840,19 @@ 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +lbfgs-b_driver.F:126:58: + + 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) + | 2 +...... + 126 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +lbfgs-b_driver.F:578:72: + + 578 | + call errquit( pname//'Failed to deallocate memory') + | 1 +Warning: Missing actual argument for argument '_formal_12' at (1) socket_driver.F:150:42: 121 | call util_talker_read(sock,msg,12) @@ -67820,19 +67869,6 @@ 190 | call util_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -lbfgs-b_driver.F:126:58: - - 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) - | 2 -...... - 126 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -lbfgs-b_driver.F:578:72: - - 578 | + call errquit( pname//'Failed to deallocate memory') - | 1 -Warning: Missing actual argument for argument '_formal_12' at (1) lbfgs-b.F:4127:50: 4125 | do 30 j = 2, n @@ -68139,16 +68175,6 @@ 3287 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling mepgs_input.F... -mepgs_input.F:57:58: - - 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) - | 2 -...... - 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' mepgs_drv.F:2299:72: 2299 | work(i3+1,k) = mass*xx @@ -68179,6 +68205,7 @@ 2237 | double precision centroid(3), x, y, z, xx, yy, zz, fx | ^ note: 'zz' was declared here +Compiling mepgs_input.F... mepgs_drv.F:3106:72: 3106 | itlamb = lower + 1.0d-5 @@ -68189,6 +68216,14 @@ 3087 | double precision check,dfn,dx,fn,itlamb,lambda,lower,upper | ^ note: 'lower' was declared here +mepgs_input.F:57:58: + + 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) + | 2 +...... + 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mepgs_drv.F:2916:10: 2916 | if (abs(gc(lowest)).lt.1.d-10) then @@ -68199,6 +68234,7 @@ 2804 | integer iact, lowest | ^ note: 'lowest' was declared here +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' mepgs_drv.F:54:72: 54 | energy = energyts @@ -68473,36 +68509,36 @@ 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_solve4.F:153:11: +cphf_solve2.F:166:11: - 151 | $ precond_tol)) precond_tol=1d-4 + 159 | $ lshift)) lshift=0.0 | 2 - 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, - 153 | $ max_precond_iter)) max_precond_iter = 100 +...... + 166 | $ maxiter)) maxiter = 50 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve4.F:206:61: +cphf_solve2.F:238:61: - 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_solve2.F:166:11: +cphf_solve4.F:153:11: - 159 | $ lshift)) lshift=0.0 + 151 | $ precond_tol)) precond_tol=1d-4 | 2 -...... - 166 | $ maxiter)) maxiter = 50 + 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, + 153 | $ max_precond_iter)) max_precond_iter = 100 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve2.F:238:61: +cphf_solve4.F:206:61: - 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve3.F:227:11: @@ -68545,6 +68581,7 @@ Compiling aoccsd2.F... Compiling ccsd_itm.F... Compiling ccsd_itm_omp.F... +Compiling ccsd_t2pm.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -68561,11 +68598,9 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_t2pm.F... Compiling ccsd_pampt2.F... Compiling ccsd_pampt3.F... Compiling ccsd_idx1.F... -Compiling ccsd_idx2.F... aoccsd2.F:319:11: 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -68574,6 +68609,7 @@ 319 | A ccsd_omp_threads)) ccsd_omp_threads=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_idx2.F... Compiling ccsd_idx34.F... ccsd_t2pm.F:436:38: @@ -68606,6 +68642,7 @@ Compiling ccsd_trpdrv_omp_mixprec.F... Compiling moints_trp.F... Compiling ccsd.F... +Compiling ccsd_aux.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -68741,9 +68778,9 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling ccsd_aux.F... Compiling ccsd_get_param.F... Compiling ccsd_iterdrv2.F... +Compiling ccsd_mktask.F... ccsd_get_param.F:21:22: 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. @@ -68752,7 +68789,6 @@ 21 | $ MT_INT, 1, maxit)) maxit = 20 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ccsd_mktask.F... Compiling ccsd_mkt2.F... Compiling ccsd_pdiis.F... ccsd_iterdrv2.F:173:60: @@ -68785,8 +68821,6 @@ Compiling cputime.F... Compiling rddcom.F... Compiling ccsd_input.F... -Compiling ccsd_graddrv.F... -Compiling ccsd_zvecs.F... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -68851,6 +68885,8 @@ 154 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ccsd_graddrv.F... +Compiling ccsd_zvecs.F... Compiling ccsd_pzamp.F... Compiling ccsd_zsig1.F... Compiling ccsd_zsig2.F... @@ -68908,6 +68944,8 @@ Compiling vib_istep.F... Compiling vib_thermo.F... Compiling vib_phonon.F... +Compiling vib_zone_input.F... +Compiling vib_input.F... vib_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) @@ -68916,8 +68954,7 @@ 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling vib_zone_input.F... -Compiling vib_input.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vib' vib_istep.F:252:33: 248 | & mt_dbl,1,step_size)) then @@ -68926,15 +68963,6 @@ 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)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vib' -vib_zone_input.F:138:26: - - 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) - | 2 -...... - 138 | > dbl_mb(kvs(1)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). vib_input.F:70:51: 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) @@ -68943,6 +68971,14 @@ 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +vib_zone_input.F:138:26: + + 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) + | 2 +...... + 138 | > dbl_mb(kvs(1)))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -69024,6 +69060,7 @@ Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.F... Compiling mcscf_ohvmo.F... +Compiling mcscf_orb.F... mcscf_ci.F:158:59: 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) @@ -69040,16 +69077,6 @@ 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mcscf_b.F:97:51: - - 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) - | 1 -...... - 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling mcscf_orb.F... -Compiling mcscf_prcnd.F... mcscf.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) @@ -69066,7 +69093,17 @@ 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:97:51: + + 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) + | 1 +...... + 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling mcscf_prcnd.F... Compiling mcscf_debug.F... +Compiling mcscf_input.F... mcscf_fock.F:576:40: 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) @@ -69075,9 +69112,6 @@ 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling mcscf_input.F... -Making all in detci -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/mcscf/detci' mcscf_input.F:75:59: 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) @@ -69086,6 +69120,8 @@ 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Making all in detci +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/mcscf/detci' mcscf_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then @@ -69225,7 +69261,6 @@ Compiling pre_bonds.F... Compiling pre_boxsiz.F... Compiling pre_center.F... -Compiling pre_charge.F... pre_admin.F:178:72: 178 | return @@ -69236,8 +69271,11 @@ 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here +Compiling pre_charge.F... Compiling pre_check.F... Compiling pre_collaps.F... +Compiling pre_crop.F... +Compiling pre_dih.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -69246,8 +69284,6 @@ 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling pre_crop.F... -Compiling pre_dih.F... Compiling pre_dihimp.F... Compiling pre_dihsel.F... Compiling pre_dimens.F... @@ -69255,6 +69291,8 @@ Compiling pre_dummy.F... Compiling pre_equiv.F... Compiling pre_excl.F... +Compiling pre_ffield.F... +Compiling pre_fix.F... pre_collaps.F:278:72: 278 | xs(k,i)=xs(k,i)+root*tran(k) @@ -69285,8 +69323,6 @@ 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) | ^ note: 'tran[2]' was declared here -Compiling pre_ffield.F... -Compiling pre_fix.F... Compiling pre_frgsiz.F... Compiling pre_frgrd.F... Compiling pre_gensgm.F... @@ -69296,16 +69332,13 @@ Compiling pre_imp.F... Compiling pre_input.F... Compiling pre_links.F... -Compiling pre_master.F... pre_links.F:251:9: 251 | if(pre_protein(cseq(1,i))) goto 14 | 1 Warning: Missing actual argument for argument '_formal_15' at (1) +Compiling pre_master.F... Compiling pre_merge.F... -Compiling pre_misfit.F... -Compiling pre_mkfrg.F... -Compiling pre_mklist.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -69316,6 +69349,7 @@ 1240 | if(.not.inp_i(jcolgrp)) call md_abort('pre_input collapse_group') | 1 Warning: Missing actual argument for argument '_formal_5' at (1) +Compiling pre_misfit.F... pre_input.F:1874:57: 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) @@ -69356,6 +69390,8 @@ 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... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -69379,6 +69415,7 @@ Compiling pre_mknoe.F... Compiling pre_mkrst.F... Compiling pre_mkseq.F... +Compiling pre_mksgm.F... pre_ffield.F:264:9: 264 | if(icomb.ne.jcomb) then @@ -69389,7 +69426,6 @@ 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb | ^ note: 'jcomb' was declared here -Compiling pre_mksgm.F... Compiling pre_mktop.F... Compiling pre_modify.F... Compiling pre_multip.F... @@ -69426,6 +69462,7 @@ 90 | if(.not.rtdb_get(irtdb,'prep:ifract',mt_int,nfract,ifract)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling pre_rtdbsq.F... pre_rtdbin.F:96:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -69458,7 +69495,6 @@ 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_rtdbsq.F... Compiling pre_select.F... pre_select.F:45:40: @@ -69517,6 +69553,8 @@ Compiling esp_getx.F... Compiling esp_grdcnt.F... Compiling esp_grid.F... +Compiling esp_input.F... +Compiling esp_malloc.F... esp_grid.F:70:31: 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -69525,8 +69563,6 @@ 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)). -Compiling esp_input.F... -Compiling esp_malloc.F... Compiling esp_matinv.F... Compiling esp_out.F... esp_input.F:441:53: @@ -69624,11 +69660,9 @@ Making all in dft make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' -Compiling xc_d2expl.F... Compiling hess_anal.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' -Compiling hess_init.F... Compiling hess_energyinit.F... +Compiling hess_init.F... Compiling hess_check.F... Compiling nucdd_cont.F... Compiling nucdd_calc.F... @@ -69636,6 +69670,8 @@ Compiling onedd_cont.F... Compiling get_wdens.F... Compiling onedd_calc.F... +Compiling hess_dipder.F... +Compiling xc_d2expl.F... hess_energyinit.F:63:60: 32 | $ call errquit('hess_energyinit: theory not specified',555, @@ -69660,14 +69696,6 @@ 118 | & itol2e))call errquit('hessint:rtdbput failed',1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -hess_check.F:53:57: - - 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) - | 2 -...... - 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -69684,14 +69712,22 @@ 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hess_dipder.F... +hess_check.F:53:57: + + 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) + | 2 +...... + 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling twodd_cont.F... Compiling twodd_coul_ex.F... Compiling shell_fock_build.F... Compiling shell_fock_build_cam.F... Compiling hess_cphf.F... -Compiling hess_sxsy.F... Compiling hess_pxfy.F... +Compiling hess_sxsy.F... +Compiling sx_dra.F... shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -69708,8 +69744,6 @@ 1329 | call ycopy(nfock*idim, 0d0, 0,f_ij(1,1,j), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling sx_dra.F... -Compiling hess_wrt.F... sx_dra.F:105:51: 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) @@ -69718,7 +69752,7 @@ 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hess_restart.F... +Compiling hess_wrt.F... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -69727,10 +69761,12 @@ 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling hess_restart.F... Compiling hess_hssout.F... Compiling hess_print.F... Compiling hess_tidy.F... Compiling uhf_fock_setup.F... +Compiling uhf_fock_finish.F... hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) @@ -69739,9 +69775,9 @@ 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling uhf_fock_finish.F... Compiling print_dens_bit.F... Compiling shell_fock_build_ext.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' Compiling hess_utils.F... Compiling xc_cpks_coeff.F... Compiling xc_exit_index.F... @@ -69798,12 +69834,10 @@ Compiling rdconf.f... Compiling upkcon.F... Compiling prtcon.f... -Compiling iodiff.F... Compiling wrtcon.f... +Compiling iodiff.F... Compiling bserch.F... Compiling readh.F... -Compiling selci_renorm.f... -Compiling selci_sread.f... tqlrat.f:145:72: 145 | h = g * p / r @@ -69824,10 +69858,12 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'c' was declared here +Compiling selci_renorm.f... +Compiling selci_sread.f... Compiling selci_swrite.f... Compiling pkcon.F... -Compiling wthcon.f... Compiling wtconf.f... +Compiling wthcon.f... Compiling vadd.f... Compiling idmin.f... Compiling isum.f... @@ -69837,6 +69873,7 @@ Compiling axbt.f... Compiling gettim.f... Compiling cputm.c... +Compiling minit.F... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -69895,7 +69932,6 @@ 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 minit.F... Compiling mxmb.f... Compiling selci_check.f... Compiling davids.F... @@ -69993,8 +70029,6 @@ Compiling oeq.f... Compiling selci_select.F... Compiling selci.F... -Compiling ptidy.F... -Compiling anal.F... selci_select.F:45:24: 43 | call ga_brdcst(81,nconmx,mitob(1),0) @@ -70011,40 +70045,9 @@ 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ptidy.F:46:22: - - 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) - | 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 ptidy.F... +Compiling anal.F... Compiling mkindx.F... -Compiling slect.F... selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -70077,6 +70080,39 @@ 228 | $ mt_dbl, nroot, rootspt)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling slect.F... +ptidy.F:46:22: + + 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) + | 2 +...... + 46 | call snd(23, ept, mdtob(nroot), node0, isync) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ptidy.F:49:22: + + 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) + | 2 +...... + 49 | call snd(26, irange, mitob(21), node0, isync) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ptidy.F:74:25: + + 64 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 74 | call rcv(23, eptn, mdtob(nroot), len, islave, node, isync) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ptidy.F:78:25: + + 64 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tester.F... Compiling mkdele.F... Compiling mkvc.F... @@ -70086,8 +70122,6 @@ 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) @@ -70120,6 +70154,8 @@ 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling selci_hpp.F... +Compiling mxma.f... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/selci' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/selci' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libselci.lock @@ -70153,6 +70189,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling get_transden.F... +Compiling get_diffden.F... dplot.F:107:52: 87 | & lgaussian)) then @@ -70161,7 +70198,6 @@ 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)). -Compiling get_diffden.F... ao_rdm_read.F:123:72: 123 | return @@ -70172,6 +70208,14 @@ 1 | logical function ao_rdm_read(filename,basis, g_dens) | ^ note: '__result_ao_rdm_read' was declared here +dplot_dos.F:86:11: + + 84 | & 1,nstep)) nstep=1000 + | 2 + 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, + 86 | & 1,sigma)) sigma=0.025d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -70219,14 +70263,6 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dplot_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) @@ -70474,22 +70510,6 @@ Compiling hnd_mtpcon.F... Compiling hnd_mtpole.F... Compiling prop_input.F... -hnd_efgmap.F:115:15: - - 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) - | 2 -...... - 115 | & dbl_mb(k_efcc))) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_efgmap.F:255:49: - - 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_elfmap.F:140:35: 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) @@ -70505,14 +70525,22 @@ 275 | call ecce_print1('EField',MT_DBL,elfld,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_spind.F:214:59: +hnd_efgmap.F:115:15: - 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) - | 2 + 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) + | 2 ...... - 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 115 | & dbl_mb(k_efcc))) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hnd_efgmap.F:255:49: + + 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) + | 2 + 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) + 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -70537,24 +70565,14 @@ 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_mtpole.F:485:60: +hnd_spind.F:214:59: - 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) - | 2 + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 2 ...... - 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_mtpole.F:938:72: - - 938 | do i = 1, ndens - | ^ -Warning: 'ndens' is used uninitialized [-Wuninitialized] -hnd_mtpole.F:783:29: - - 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) - | ^ -note: 'ndens' was declared here + 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling prop.F... prop.F:59:48: @@ -70567,8 +70585,6 @@ Compiling prp.F... Compiling hnd_mulken.F... Compiling wnbofile.F... -Compiling wefgfile.F... -Compiling whypfile.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -70609,13 +70625,32 @@ 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_mtpole.F:485:60: + + 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) + | 2 +...... + 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hnd_mtpole.F:938:72: + + 938 | do i = 1, ndens + | ^ +Warning: 'ndens' is used uninitialized [-Wuninitialized] +Compiling wefgfile.F... +hnd_mtpole.F:783:29: + + 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) + | ^ +note: 'ndens' was declared here +Compiling whypfile.F... Compiling wgshiftfile.F... Compiling wshldfile.F... Compiling hnd_prp_get_dens.F... Compiling hnd_prp_vec_read.F... Compiling hnd_prop_dens_make.F... Compiling hnd_property.F... -Compiling giaofock.F... whypfile.F:302:72: 302 | open (lfn, file=fname_hyp, status='unknown') @@ -70626,6 +70661,17 @@ 82 | integer lfn | ^ note: 'lfn' was declared here +wgshiftfile.F:316:72: + + 316 | open (lfn, file=fname_gshift, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +wgshiftfile.F:85:17: + + 85 | integer lfn + | ^ +note: 'lfn' was declared here +Compiling giaofock.F... Compiling hnd_giaox.F... hnd_property.F:96:50: @@ -70654,16 +70700,6 @@ | ^ note: 'lfn' was declared here Compiling hnd_hyperfine_zora.F... -wgshiftfile.F:316:72: - - 316 | open (lfn, file=fname_gshift, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wgshiftfile.F:85:17: - - 85 | integer lfn - | ^ -note: 'lfn' was declared here hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -70682,16 +70718,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hnd_gshift_zora.F... Compiling hnd_giaox_zora.F... -giaofock.F:930:72: - - 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 int_giao_1ega.F... Compiling giao_aotomo.F... Compiling hnd_diag.F... @@ -70717,15 +70743,6 @@ note: 'nblocks' was declared here Compiling hnd_spinspin.F... Compiling hnd_sdfc.F... -Compiling hnd_psoten.F... -hnd_spinspin.F:318:54: - - 310 | call ecce_print1('index atom one',MT_INT,i,1) - | 2 -...... - 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -70736,6 +70753,15 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here +Compiling hnd_psoten.F... +hnd_spinspin.F:318:54: + + 310 | call ecce_print1('index atom one',MT_INT,i,1) + | 2 +...... + 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling hnd_dsoten.F... hnd_giaox_zora.F:352:60: @@ -70761,26 +70787,16 @@ 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -giaofock.F:151:72: - - 151 | cam_beta1 =factor_cam*cam_beta - | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:42:33: - - 42 | double precision factor_cam,cam_alpha1,cam_beta1 - | ^ -note: 'factor_cam' was declared here -giaofock.F:127:72: +giaofock.F:930:72: - 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + 930 | g_dens=g_dens0 | ^ -Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:23:23: +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: - 23 | integer npol,ntot - | ^ -note: 'ntot' was declared here + 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 @@ -70807,28 +70823,28 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling prop_atom.F... Compiling aoresponse_driver.F... -Compiling aoresponse_driver_new.F... -Compiling int_mpole_1ega.F... -giaofock.F:503:72: +giaofock.F:151:72: - 503 | cam_beta1 =factor_cam*cam_beta + 151 | cam_beta1 =factor_cam*cam_beta | ^ Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:388:44: +giaofock.F:42:33: - 388 | & cam_alpha1,cam_beta1,factor_cam - | ^ + 42 | double precision factor_cam,cam_alpha1,cam_beta1 + | ^ note: 'factor_cam' was declared here -giaofock.F:478:72: +giaofock.F:127:72: - 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb | ^ Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:366:23: +giaofock.F:23:23: - 366 | integer npol,ntot + 23 | integer npol,ntot | ^ note: 'ntot' was declared here +Compiling aoresponse_driver_new.F... +Compiling int_mpole_1ega.F... aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -70837,6 +70853,7 @@ 215 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling aoresponse.F... aoresponse_driver.F:942:26: 704 | if (.not.ga_destroy(g_temp)) call @@ -70845,7 +70862,29 @@ 942 | if (.not.ga_destroy(g_vectors)) call | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aoresponse.F... +Compiling aoresponse_beta.F... +Compiling aor_write_roadata.F... +Compiling aoresponse_beta2.F... +giaofock.F:503:72: + + 503 | cam_beta1 =factor_cam*cam_beta + | ^ +Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:388:44: + + 388 | & cam_alpha1,cam_beta1,factor_cam + | ^ +note: 'factor_cam' was declared here +giaofock.F:478:72: + + 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + | ^ +Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:366:23: + + 366 | integer npol,ntot + | ^ +note: 'ntot' was declared here aoresponse_driver_new.F:256:21: 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -70854,11 +70893,6 @@ 256 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling aoresponse_beta.F... -Compiling aor_write_roadata.F... -Compiling aoresponse_beta2.F... -Compiling fiao_f1_movecs.F... -Compiling aor_r1_tensor.F... aoresponse.F:636:58: 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call @@ -70867,14 +70901,6 @@ 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)). -fiao_f1_movecs.F:333:56: - - 290 | & mt_int, 1,index4cphf)) call - | 2 -...... - 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). aoresponse_beta.F:568:58: 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -70891,17 +70917,17 @@ 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling fiao_f1_movecs.F... +Compiling aor_r1_tensor.F... Compiling aor_r1_tensor_giao.F... -aor_r1_tensor.F:391:72: - - 391 | & g_temp) ! in : scratch GA array - | ^ -Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] -aor_r1_tensor.F:128:52: +fiao_f1_movecs.F:333:56: - 128 | double precision ga_trace_diag,coeffre,coeffim - | ^ -note: 'coeffim' was declared here + 290 | & mt_int, 1,index4cphf)) call + | 2 +...... + 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -70950,6 +70976,16 @@ 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +aor_r1_tensor.F:391:72: + + 391 | & g_temp) ! in : scratch GA array + | ^ +Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] +aor_r1_tensor.F:128:52: + + 128 | double precision ga_trace_diag,coeffre,coeffim + | ^ +note: 'coeffim' was declared here hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then @@ -70983,6 +71019,7 @@ Compiling aor_r1_beta.F... Compiling aor_r1_beta_anl.F... Compiling giao_b1_movecs.F... +Compiling fiao_b1_movecs.F... giao_b1_movecs.F:355:26: 217 | & mt_int, 1,ndata)) call @@ -70991,7 +71028,6 @@ 355 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling fiao_b1_movecs.F... fiao_b1_movecs.F:217:26: 159 | & mt_int, 1,ndata)) call @@ -71005,6 +71041,14 @@ Compiling aor_get_fiaoints.F... Compiling aor_get_giaoints.F... Compiling aoresponse_giao_rhs.F... +aor_get_giaoints.F:269:61: + + 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling get_alfaorbeta_reim.F... aoresponse_giao_rhs.F:294:64: @@ -71014,19 +71058,27 @@ 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -aor_get_giaoints.F:269:61: - - 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling CalcPerturbedTDPmat1.F... Compiling CalcPerturbedTDPmat1_opt.F... Compiling localization_driver.F... Compiling ibo_localization.F... Compiling pm_localization.F... +localization_driver.F:496:53: + + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 +...... + 496 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, g_uc(i), + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +localization_driver.F:542:53: + + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 +...... + 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hnd_vec_write.F... get_alfaorbeta_reim.F:405:72: @@ -71048,24 +71100,9 @@ 367 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here -localization_driver.F:496:53: - - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 -...... - 496 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, g_uc(i), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localization_driver.F:542:53: - - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 -...... - 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling giao_b1_movecs_tools.F... Compiling aor_r1_beta_anl_tools.F... +Compiling task_raman.F... get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -71086,8 +71123,17 @@ 206 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here -Compiling task_raman.F... Compiling raman_input.F... +Compiling raman.F... +Compiling waimfile.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)). ibo_localization.F:633:9: 633 | if(noff+n1 > nbf) call errquit (pname// @@ -71113,22 +71159,20 @@ 643 | do jmo = 1,n2 | ^ Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hnd_eldmap_grid.F... ibo_localization.F:66:20: 66 | integer n1, n2, nsing, noff | ^ note: 'n2' declared here -Compiling raman.F... -raman_input.F:93:58: +waimfile.F:618:61: - 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) - | 2 + 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) + | 2 ...... - 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling waimfile.F... -Compiling hnd_eldmap_grid.F... + 618 | $ , MT_DBL,1,etot)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). hnd_eldmap_grid.F:111:35: 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -71145,14 +71189,6 @@ 758 | $ calc_type_save)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(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)). hnd_gshift_zora.F:5074:34: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -71174,6 +71210,7 @@ | ^ Warning: 'val_ov_1e' is used uninitialized [-Wuninitialized] Compiling prop_moldenfile.F... +Compiling prop_grid.F... task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -71190,7 +71227,6 @@ 1268 | $ gamwidth_in)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling prop_grid.F... raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -71207,6 +71243,7 @@ 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling prop_polfromsos.F... hnd_gshift_zora.F:2125:72: 2125 | & natoms,oskel) @@ -71217,7 +71254,6 @@ 2058 | & l_xyz,k_xyz ! dummy variables | ^ note: 'k_xyz' was declared here -Compiling prop_polfromsos.F... hnd_gshift_zora.F:4939:72: 4939 | & natoms,oskel) @@ -71327,12 +71363,6 @@ Compiling cosmo_input.F... Compiling cosmo_initialize.F... Compiling cosmo_tidy.F... -Compiling cosmo_def_radii.F... -Compiling cosmo_charges.F... -Compiling grad_hnd_cos.F... -Compiling hnd_cosmo_lib.F... -Compiling hnd_coschg.F... -Compiling cosmo_thomson.F... cosmo_input.F:181:51: 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -71341,6 +71371,12 @@ 181 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling cosmo_def_radii.F... +Compiling cosmo_charges.F... +Compiling grad_hnd_cos.F... +Compiling hnd_cosmo_lib.F... +Compiling hnd_coschg.F... +Compiling cosmo_thomson.F... cosmo_def_radii.F:271:52: 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -71349,6 +71385,38 @@ 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_initialize.F:165:34: + + 163 | call ga_brdcst(msg_cosmo0,nmap, + | 2 + 164 | > ma_sizeof(mt_int,1,mt_byte),0) + 165 | call ga_brdcst(msg_cosmo1,crad, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cosmo_initialize.F:278:41: + + 255 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) + | 2 +...... + 278 | O 'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +cosmo_initialize.F:390:52: + + 171 | if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad(1))) + | 2 +...... + 390 | if (.not. rtdb_put(rtdb,'cosmo:icds',mt_int,1,icds)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +cosmo_initialize.F:475:54: + + 255 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) + | 2 +...... + 475 | $ rtdb_get(rtdb,'cosmo:pol_cosmo_vem',mt_dbl,2,pol_cosmo_vem)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grad_hnd_cos.F:197:23: 188 | $ dbl_mb(k_rad)) @@ -71357,6 +71425,14 @@ 197 | $ int_mb(k_efciat))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +cosmo_charges.F:102:55: + + 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) + | 2 +...... + 102 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_coschg.F:619:43: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -71405,56 +71481,6 @@ 1295 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cosmo_charges.F:102:55: - - 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 102 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cosmo_initialize.F:165:34: - - 163 | call ga_brdcst(msg_cosmo0,nmap, - | 2 - 164 | > ma_sizeof(mt_int,1,mt_byte),0) - 165 | call ga_brdcst(msg_cosmo1,crad, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cosmo_initialize.F:278:41: - - 255 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) - | 2 -...... - 278 | O 'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -cosmo_initialize.F:390:52: - - 171 | if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad(1))) - | 2 -...... - 390 | if (.not. rtdb_put(rtdb,'cosmo:icds',mt_int,1,icds)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cosmo_initialize.F:475:54: - - 255 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) - | 2 -...... - 475 | $ rtdb_get(rtdb,'cosmo:pol_cosmo_vem',mt_dbl,2,pol_cosmo_vem)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cosmo_charges.F:346:72: - - 346 | do i = 1, ndens - | ^ -Warning: 'ndens' may be used uninitialized [-Wmaybe-uninitialized] -cosmo_charges.F:263:19: - - 263 | integer ndens,nvirt(2) - | ^ -note: 'ndens' declared here grad_hnd_cos.F:419:72: 419 | $ *cosff((rr-rin(iat1))/(rout(iat1)-rin(iat1)))) @@ -71475,6 +71501,16 @@ 129 | double precision dE, qfac, fact, dx, dy, dz, rr | ^ note: 'fact' was declared here +cosmo_charges.F:346:72: + + 346 | do i = 1, ndens + | ^ +Warning: 'ndens' may be used uninitialized [-Wmaybe-uninitialized] +cosmo_charges.F:263:19: + + 263 | integer ndens,nvirt(2) + | ^ +note: 'ndens' declared here hnd_cosmo_lib.F:897:55: 894 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) @@ -71519,8 +71555,6 @@ Compiling nwpw_input.F... Compiling nwpw_default.F... Compiling nwpw_vectors_input.F... -Making all in nwpwlib -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib' nwpw_default.F:165:54: 151 | > frac_coord) @@ -71529,22 +71563,8 @@ 165 | > btdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -nwpw_vectors_input.F:243:51: - - 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) - | 2 -...... - 243 | if (.not. rtdb_put(rtdb, test, mt_int, 1, nfrag)) call errquit - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_vectors_input.F:262:51: - - 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) - | 2 -...... - 262 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Making all in nwpwlib +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib' nwpw_input.F:436:53: 349 | 1510 if (.not.rtdb_put(rtdb,'pspw_qmmm_auxon',mt_log,1,.true.)) @@ -71585,6 +71605,22 @@ 1784 | if (.not.rtdb_get(rtdb,'nwpw:nuterms',mt_int,1,nuterms)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +nwpw_vectors_input.F:243:51: + + 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) + | 2 +...... + 243 | if (.not. rtdb_put(rtdb, test, mt_int, 1, nfrag)) call errquit + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +nwpw_vectors_input.F:262:51: + + 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) + | 2 +...... + 262 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Making all in Parallel make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/Parallel' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/Parallel' @@ -71910,14 +71946,6 @@ 598 | > Aout(shift+mstart),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -D1dBs-mpi.F:142:25: - - 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, - | 2 -...... - 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D1dB-mpi.F:86:27: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, @@ -71926,6 +71954,14 @@ 86 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +D1dBs-mpi.F:142:25: + + 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, + | 2 +...... + 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D1dB-mpi.F:86:39: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, @@ -72170,14 +72206,12 @@ Compiling hcurve.c... Compiling olist.c... Compiling trans.F... -Compiling D3dB_pfft.F... -Compiling D3dBs_pfft.F... -Compiling D3dB-mpi.F... -Compiling D3dBs-mpi.F... hilbert.c: In function 'hilbert2d': hilbert.c:137:15: warning: variable 'direction' set but not used [-Wunused-but-set-variable] 137 | int start,direction; | ^~~~~~~~~ +Compiling D3dB_pfft.F... +Compiling D3dBs_pfft.F... hilbert.c: In function 'hilbert_dir': hilbert.c:280:11: warning: 'direction' may be used uninitialized [-Wmaybe-uninitialized] 280 | return direction; @@ -72185,156 +72219,8 @@ hilbert.c:162:9: note: 'direction' was declared here 162 | int direction,parent_direction, | ^~~~~~~~~ -D3dBs-new.F:41:62: - - 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) - | 2 -...... - 41 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:96:62: - - 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) - | 2 -...... - 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:96:64: - - 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) - | 2 -...... - 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:573:72: - - 573 | call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:582:72: - - 582 | call zeroend_sfftb(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:641:72: - - 641 | call cshift1_sfftb(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:647:72: - - 647 | call zeroend_sfftb(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:673:31: - - 578 | call srfftb(nx(nb),A(indx),scpl_mb(tmpx(1,nb))) - | 2 -...... - 673 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:686:31: - - 513 | call scfftb(nz(nb),scpl_mb(tmp2(1)),scpl_mb(tmpz(1,nb))) - | 2 -...... - 686 | call scfftb(ny,A(1,i),tmpy) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:852:72: - - 852 | call cshift_sfftf(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:956:72: - - 956 | call cshift_sfftf(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:1015:31: - - 850 | call srfftf(nx(nb),A((j-1)*nxh+1),scpl_mb(tmpx(1,nb)+offset)) - | 2 -...... - 1015 | call srfftf(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:1028:31: - - 879 | > scpl_mb(tmpy(1,nb)+offset)) - | 2 -...... - 1028 | call scfftf(ny,A(1,i),tmpy) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:972:24: - - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 -...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:972:31: - - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 -...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:27: - - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 -...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:34: - - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 -...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:27: - - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 -...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:34: - - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 -...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:24: - - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 -...... - 1987 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:31: - - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 -...... - 1987 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +Compiling D3dB-mpi.F... +Compiling D3dBs-mpi.F... D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -72421,6 +72307,92 @@ 2508 | call dcfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dBs-new.F:41:62: + + 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) + | 2 +...... + 41 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:96:62: + + 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) + | 2 +...... + 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:96:64: + + 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) + | 2 +...... + 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:573:72: + + 573 | call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:582:72: + + 582 | call zeroend_sfftb(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:641:72: + + 641 | call cshift1_sfftb(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:647:72: + + 647 | call zeroend_sfftb(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:673:31: + + 578 | call srfftb(nx(nb),A(indx),scpl_mb(tmpx(1,nb))) + | 2 +...... + 673 | call srfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:686:31: + + 513 | call scfftb(nz(nb),scpl_mb(tmp2(1)),scpl_mb(tmpz(1,nb))) + | 2 +...... + 686 | call scfftb(ny,A(1,i),tmpy) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:852:72: + + 852 | call cshift_sfftf(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:956:72: + + 956 | call cshift_sfftf(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:1015:31: + + 850 | call srfftf(nx(nb),A((j-1)*nxh+1),scpl_mb(tmpx(1,nb)+offset)) + | 2 +...... + 1015 | call srfftf(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:1028:31: + + 879 | > scpl_mb(tmpy(1,nb)+offset)) + | 2 +...... + 1028 | call scfftf(ny,A(1,i),tmpy) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dB_pfft.F:4018:35: 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) @@ -72493,6 +72465,70 @@ 3828 | call drfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dBs_pfft.F:972:24: + + 972 | call srfftf(nx,A(1,i),tmpx) + | 1 +...... + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:972:31: + + 972 | call srfftf(nx,A(1,i),tmpx) + | 1 +...... + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:27: + + 1257 | call scfftf(ny,A(1,i),tmpy) + | 1 +...... + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:34: + + 1257 | call scfftf(ny,A(1,i),tmpy) + | 1 +...... + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1694:27: + + 1694 | call scfftb(nz,A(1,i),tmpz) + | 1 +...... + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1694:34: + + 1694 | call scfftb(nz,A(1,i),tmpz) + | 1 +...... + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1987:24: + + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) + | 2 +...... + 1987 | call srfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1987:31: + + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) + | 2 +...... + 1987 | call srfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-mpi.F:663:24: 90 | > tmp1(int_mb(i1_start(1,nb)+1-1)), @@ -73394,118 +73430,6 @@ Compiling psi_get_ne.F... Compiling psi_get_version.F... Compiling psi_get_header.F... -Compiling cpsi_get_header.F... -Compiling rho_check_header.F... -Compiling get_psp_type.F... -cpsi_get_header.F:45:22: - - 44 | call iread(4,version,1) - | 2 - 45 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:48:22: - - 44 | call iread(4,version,1) - | 2 -...... - 48 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:57:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 56 | msglen = 3 - 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:63:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:53:25: - - 52 | call iread(4,version,1) - | 2 - 53 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_check_header.F:58:25: - - 57 | call iread(4,version,1) - | 2 - 58 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:56:25: - - 52 | call iread(4,version,1) - | 2 -...... - 56 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_check_header.F:80:52: - - 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:74:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 74 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:80:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:124:22: - - 52 | call iread(4,version,1) - | 2 -...... - 124 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:127:22: - - 52 | call iread(4,version,1) - | 2 -...... - 127 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:135:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 135 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:141:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 141 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:53:22: 52 | call iread(4,version,1) @@ -73513,6 +73437,7 @@ 53 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cpsi_get_header.F... psi_get_ne.F:56:22: 52 | call iread(4,version,1) @@ -73633,6 +73558,117 @@ 383 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rho_check_header.F... +Compiling get_psp_type.F... +cpsi_get_header.F:45:22: + + 44 | call iread(4,version,1) + | 2 + 45 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:48:22: + + 44 | call iread(4,version,1) + | 2 +...... + 48 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:57:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 56 | msglen = 3 + 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:63:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:53:25: + + 52 | call iread(4,version,1) + | 2 + 53 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:56:25: + + 52 | call iread(4,version,1) + | 2 +...... + 56 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:74:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 74 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:80:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:124:22: + + 52 | call iread(4,version,1) + | 2 +...... + 124 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:127:22: + + 52 | call iread(4,version,1) + | 2 +...... + 127 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:135:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 135 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:141:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 141 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_check_header.F:58:25: + + 57 | call iread(4,version,1) + | 2 + 58 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_check_header.F:80:52: + + 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) control.F:4968:26: 4968 | > dbl_mb(kvs(1))) @@ -73791,6 +73827,38 @@ Compiling c_G_init.F... Compiling strfac.F... Compiling cstrfac.F... +c_balance.F:457:24: + + 390 | > A(indx), + | 2 +...... + 457 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +c_balance.F:475:24: + + 408 | > A(indx), + | 2 +...... + 475 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +balance.F:483:24: + + 416 | > A(indx), + | 2 +...... + 483 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). +balance.F:501:24: + + 434 | > A(indx), + | 2 +...... + 501 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). lattice.f:1160:19: 1029 | call ycopy(9,unitg,1,ub,1) @@ -73831,38 +73899,6 @@ 1710 | call ycopy(n2ft3d,0.0d0,0,r,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -balance.F:483:24: - - 416 | > A(indx), - | 2 -...... - 483 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). -balance.F:501:24: - - 434 | > A(indx), - | 2 -...... - 501 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). -c_balance.F:457:24: - - 390 | > A(indx), - | 2 -...... - 457 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -c_balance.F:475:24: - - 408 | > A(indx), - | 2 -...... - 475 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pack.F:2993:66: 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) @@ -73980,21 +74016,21 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/io' Making all in ion make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion' -Making all in shake make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion' +Making all in shake make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' Compiling center.f... Compiling ion_FixIon.F... Compiling incell1.f... Compiling incell2.f... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' Compiling incell3.f... Compiling unfold.f... Compiling xyz.F... Compiling ion.F... Compiling katm_list.F... -Compiling fcoord.f... Compiling seperate_molpsp.F... +Compiling fcoord.f... Compiling seperate_pointcharge.F... Compiling ion_scaling_atoms.F... seperate_molpsp.F:199:72: @@ -74223,6 +74259,14 @@ Compiling loggrid.c... Compiling pred_cor.c... Compiling spline.c... +Compiling grids.c... +teter_parse.c: In function 'teter_parse_': +teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 101 | int argc; + | ^~~~ +teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] + 90 | double r0,xx; + | ^~ hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; @@ -74248,7 +74292,6 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ -Compiling grids.c... 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; @@ -74260,13 +74303,19 @@ 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; - | ^~ +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 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; @@ -74328,6 +74377,13 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ +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; + | ^ In file included from pspsolve.c:19: rpspsolve.c: In function 'rpspsolve_': rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] @@ -74342,29 +74398,11 @@ rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] 66 | int i, j, k, l, p, Nlinear, Nvalence; | ^ -get_word.c: In function 'get_line': -get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] - 33 | if (c=='\n') - | ^ -get_word.c:28:11: note: 'c' was declared here - 28 | int c,i; - | ^ -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 atom.c... Compiling schrodin.c... +Compiling pauli.c... atom.c: In function 'solve_Atom': +Compiling dirac.c... atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] 314 | int it, converged, sz; | ^~ @@ -74372,16 +74410,15 @@ atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] 546 | int st; | ^~ -Compiling pauli.c... atom.c: In function 'print_Atom': atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] 640 | int i, st; | ^~ -Compiling dirac.c... pauli.c: In function 'R_Pauli_Fixed_E': pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 365 | node, | ^~~~ +Compiling zora.c... dirac.c: In function 'R_Dirac': dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] 43 | L2, L0, @@ -74403,7 +74440,6 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ -Compiling zora.c... zora.c: In function 'R_ZORA': zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] 45 | L2, L0, @@ -74419,6 +74455,7 @@ 140 | int k,NN,n0,n1=0; | ^~ Compiling dirac_exchange.c... +Compiling perdew_wang.c... dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] 162 | m = (v1-v0)/(r1-r0); | ~~~^~~~ @@ -74431,8 +74468,6 @@ dft.c:141:21: note: 'v0' was declared here 141 | double r0,r1=0.0,v0,v1=0.0,m,b; | ^~ -Compiling perdew_wang.c... -Compiling perdew_zunger.c... perdew_wang.c: In function 'R_Perdew_Wang': perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 46 | double sevensixth; @@ -74440,6 +74475,15 @@ perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 45 | double onesixth; | ^~~~~~~~ +Compiling perdew_zunger.c... +schrodin.c: In function 'R_Schrodinger': +schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] + 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +schrodin.c:46:16: note: 'de' was declared here + 46 | double E, de, + | ^~ +Compiling vosko.c... perdew_zunger.c: In function 'R_Perdew_Zunger': perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 56 | double two_to_onethird; @@ -74450,10 +74494,7 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ -Compiling vosko.c... Compiling pbe_exchange.c... -Compiling pbe_correlation.c... -Compiling revpbe_exchange.c... vosko.c: In function 'R_Vosko': vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 86 | double two_to_onethird; @@ -74464,11 +74505,12 @@ vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ -Compiling revpbe_correlation.c... pbe_exchange.c: In function 'R_PBE96_Exchange': pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ +Compiling pbe_correlation.c... +Compiling revpbe_exchange.c... pbe_correlation.c: In function 'R_PBE96_Correlation': pbe_correlation.c:50:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 50 | double sevensixth; @@ -74476,6 +74518,11 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ +Compiling revpbe_correlation.c... +revpbe_exchange.c: In function 'R_revPBE_Exchange': +revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 41 | double onethird,fourthird,twothird; + | ^~~~~~~~ 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; @@ -74483,18 +74530,8 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ -revpbe_exchange.c: In function 'R_revPBE_Exchange': -revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ -schrodin.c: In function 'R_Schrodinger': -schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] - 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -schrodin.c:46:16: note: 'de' was declared here - 46 | double E, de, - | ^~ Compiling becke_exchange.c... +Compiling lyp_correlation.c... becke_exchange.c: In function 'R_Becke_Exchange': becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; @@ -74529,7 +74566,6 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ -Compiling lyp_correlation.c... lyp_correlation.c: In function 'R_LYP_Correlation': lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] 37 | double norm; @@ -74539,12 +74575,23 @@ | ^~~~~~~~~~~ Compiling hamann.c... Compiling troullier.c... -Compiling xpansion.c... -Compiling gaussj.c... +pspsolve.c: In function 'pspsolve_': +pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] + 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; + | ^~~~~~~~~~ troullier.c: In function 'solve_Troullier': troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 191 | double al,amesh,rmax,Zion; | ^~~~~ +Compiling xpansion.c... +Compiling gaussj.c... +Compiling vanderbilt.c... +vanderbilt.c: In function 'solve_Vanderbilt': +vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 209 | double al,amesh,Zion; + | ^~~~~ +Compiling xpansion2.c... +Compiling psp1d.c... gaussj.c: In function 'gaussj': gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] 62 | if (irow != icol) @@ -74558,12 +74605,6 @@ gaussj.c:27:14: note: 'irow' was declared here 27 | int icol,irow; | ^~~~ -Compiling vanderbilt.c... -vanderbilt.c: In function 'solve_Vanderbilt': -vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 209 | double al,amesh,Zion; - | ^~~~~ -Compiling xpansion2.c... 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; @@ -74580,31 +74621,28 @@ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -Compiling psp1d.c... -pspsolve.c: In function 'pspsolve_': -pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] - 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; - | ^~~~~~~~~~ Compiling generate_rho_semicore.c... +Compiling debug.c... hamann.c: In function 'solve_Hamann': hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 455 | R_Screening_Cut(Vc); | ^~~~~~~~~~~~~~~~~~~ -Compiling debug.c... hamann.c:209:23: note: 'w1l_prime' was declared here 209 | double *w1l,*w1l_prime, | ^~~~~~~~~ Compiling rhamann.c... Compiling rtroullier.c... Compiling rpsp.c... -rhamann.c: In function 'Suggested_Param_RelHamann': -rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] - 50 | int p, npsps, itmp; - | ^~~~ rtroullier.c: In function 'solve_RelTroullier': rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 173 | double al, amesh, rmax, Zion; | ^~~~~ +rhamann.c: In function 'Suggested_Param_RelHamann': +Making all in paw_atom +rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] + 50 | int p, npsps, itmp; + | ^~~~ +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; @@ -74629,8 +74667,6 @@ xpansion.c:281:12: note: 'ddelta' was declared here 281 | double ddelta; | ^~~~~~ -Making all in paw_atom -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' 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); @@ -74656,8 +74692,43 @@ Compiling paw_kinetic_energy.c... Compiling paw_potential.c... Compiling paw_dirac_exchange.c... -Compiling paw_vosko.c... Compiling paw_hartree.c... +Compiling paw_vosko.c... +paw_scattering.c: In function 'paw_solve_paw_scattering': +paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 110 | int Ngrid; + | ^~~~~ +paw_basis.c: In function 'paw_init_paw_basis': +paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 116 | double *rgrid; + | ^~~~~ +paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': +paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 356 | node, + | ^~~~ +paw_orbitals.c: In function 'paw_solve_scattering_orbitals': +paw_basis.c: In function 'paw_generate_projectors_vanderbilt': +paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] + 645 | double max_phi; + | ^~~~~~~ +paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 453 | double *rgrid; + | ^~~~~ +paw_atom.c: In function 'paw_init_paw_atom': +paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 316 | double *rgrid; + | ^~~~~ +paw_basis.c: In function 'paw_generate_projectors_blochl': +paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] + 854 | double **test_matrix; + | ^~~~~~~~~~~ +paw_basis.c: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); @@ -74812,41 +74883,6 @@ paw_atom_driver.c:75:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ -paw_basis.c: In function 'paw_init_paw_basis': -paw_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_scattering.c: In function 'paw_solve_paw_scattering': -paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 356 | node, - | ^~~~ -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_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_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_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_atom.c: In function 'paw_init_paw_atom': -paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 316 | double *rgrid; - | ^~~~~ -paw_basis.c: In function 'paw_scattering_test': -paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 1453 | int Ngrid; - | ^~~~~ paw_potential.c: In function 'paw_print_paw_potential_to_file': paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] 649 | fclose(fp); @@ -74865,16 +74901,6 @@ Compiling paw_get_inverse.c... Compiling paw_my_constants.c... Compiling paw_utilities.c... -Compiling paw_output.c... -Compiling paw_sdir.c... -Compiling paw_my_memory.c... -paw_output.c: In function 'paw_generate_basis_file': -paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] - 39 | double** psi_ps0; - | ^~~~~~~ -paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] - 26 | double tmp; - | ^~~ paw_orbitals.c: In function 'paw_print_orbitals_to_file': paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); @@ -74897,12 +74923,22 @@ paw_orbitals.c:729:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~ +Compiling paw_output.c... paw_orbitals.c:729:27: note: assuming directive output of 8 bytes 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~ paw_orbitals.c:729:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Compiling paw_sdir.c... +Compiling paw_my_memory.c... +paw_output.c: In function 'paw_generate_basis_file': +paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] + 39 | double** psi_ps0; + | ^~~~~~~ +paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] + 26 | double tmp; + | ^~~ paw_basis.c: In function 'paw_print_basis_to_file': paw_basis.c:1217:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); @@ -74943,8 +74979,8 @@ Making all in paw_utilities make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_filefind.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_scratch.F... Compiling nwpw_list.F... Compiling nwpw_scf_mixing.F... @@ -74956,7 +74992,13 @@ Compiling pair_dist.F... Compiling pair_dist2.F... Compiling pair_distab.F... -Compiling auto_corr.F... +pair_distab.F:61:43: + + 60 | call Parallel_Brdcst_values(MASTER,1,volume) + | 2 + 61 | call Parallel_Brdcst_values(MASTER,9,unita) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -74965,14 +75007,8 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling auto_corr.F... Compiling generate_unfolded_xyz.F... -pair_distab.F:61:43: - - 60 | call Parallel_Brdcst_values(MASTER,1,volume) - | 2 - 61 | call Parallel_Brdcst_values(MASTER,9,unita) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling matrix.f... Compiling simp.F... Compiling is_sORd.F... @@ -74989,8 +75025,6 @@ Compiling psi_data.F... Compiling butter.F... Compiling print_elapsed_time.F... -Compiling log_integrate.F... -Compiling nwpw_parse.F... cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) @@ -74999,6 +75033,8 @@ 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling log_integrate.F... +Compiling nwpw_parse.F... Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... Compiling nwpw_double_factorial.F... @@ -75014,7 +75050,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling nwpw_expression.F... Compiling nwpw_emachine.c... -Compiling BA_memory.F... nwpw_talker.c: In function 'nwpw_talker_': nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] 62 | int sock = 0, valread; @@ -75047,6 +75082,8 @@ 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling BA_memory.F... +Compiling btdb.F... nwpw_emachine.c: In function 'nwpw_gencode': nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; @@ -75066,7 +75103,6 @@ nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] 971 | int i; | ^ -Compiling btdb.F... Compiling beom.F... Compiling task_paulsmatrix.F... Compiling nwpw_cosmo.F... @@ -75209,6 +75245,7 @@ 256 | > btdb_put(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities' Compiling nwpw_gaunt.F... Compiling nwpw_compcharge.F... Compiling nwpw_gintegrals3.F... @@ -75219,7 +75256,6 @@ Compiling nwpw_GaussBessel.F... Compiling nwpw_WGaussian.F... Compiling nwpw_gauss_weights.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -76114,6 +76150,14 @@ 1985 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +metadynamics.F:71:51: + + 44 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) + | 2 +...... + 71 | if (.not.btdb_get(rtdb,rtdb_name,mt_dbl,1,dTtempered)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). metadynamics_input.F:2066:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -76130,6 +76174,14 @@ 2074 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +metadynamics.F:648:41: + + 625 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) + | 2 +...... + 648 | > nxmeta_all,dbl_mb(ymeta(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). metadynamics_input.F:2094:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -76146,22 +76198,6 @@ 2096 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -metadynamics.F:71:51: - - 44 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) - | 2 -...... - 71 | if (.not.btdb_get(rtdb,rtdb_name,mt_dbl,1,dTtempered)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -metadynamics.F:648:41: - - 625 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) - | 2 -...... - 648 | > nxmeta_all,dbl_mb(ymeta(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/MetaDynamics' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/MetaDynamics' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwpwlib.lock @@ -76730,9 +76766,9 @@ 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) @@ -76936,6 +76972,8 @@ Compiling nwpwxc_c_lsda.F... Compiling nwpwxc_c_vwn1.F... Compiling nwpwxc_c_vwn1_rpa.F... +Compiling nwpwxc_c_vwn2.F... +Compiling nwpwxc_c_vwn3.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -76946,8 +76984,6 @@ 104 | double precision zeta, ccc | ^ note: 'ccc' was declared here -Compiling nwpwxc_c_vwn2.F... -Compiling nwpwxc_c_vwn3.F... Compiling nwpwxc_c_vwn4.F... Compiling nwpwxc_c_vwn5.F... Compiling nwpwxc_c_op.F... @@ -76956,8 +76992,6 @@ Compiling nwpwxc_vdw3c.F... Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.F... -Compiling nwpwxc_c_b97.F... -Compiling nwpwxc_xc_kt1.F... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; @@ -76965,7 +76999,7 @@ nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ -Compiling nwpwxc_c_spbe.F... +Compiling nwpwxc_c_b97.F... nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) @@ -77051,16 +77085,11 @@ 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling nwpwxc_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... -Compiling nwpwxc_x_pw6.F... -nwpwxc_vdw3b.F:1337:6: - - 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) - | ^ -Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] 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; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -77073,6 +77102,13 @@ nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here 552 | double Gec_a0_ra,Gec_a0_rara; | ^~~~~~~~~ +Compiling nwpwxc_x_pw91.F... +Compiling nwpwxc_x_pw6.F... +nwpwxc_vdw3b.F:1337:6: + + 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] Compiling nwpwxc_x_b86b.F... Compiling nwpwxc_x_scan.F... Compiling nwpwxc_c_scan.F... @@ -77287,13 +77323,6 @@ Compiling psi_read.F... Compiling psi_write.F... Compiling rho_write.F... -rho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Grassman.F:805:21: 142 | call ycopy(2*n*nfft3d,A,1,C,1) @@ -77349,6 +77378,13 @@ 264 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_write.F:90:26: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:267:26: 104 | call iwrite(6,version,1) @@ -77517,7 +77553,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rho_read.F... -Compiling v_psi_read.F... rho_read.F:82:25: 81 | call iread(5,version,1) @@ -77533,6 +77568,7 @@ 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling v_psi_read.F... v_psi_read.F:89:22: 88 | call iread(5,version,1) @@ -77565,6 +77601,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling v_psi_write.F... +Compiling psi_new.F... v_psi_write.F:101:26: 100 | call iwrite(6,version,1) @@ -77580,11 +77617,7 @@ 104 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling psi_new.F... Compiling v_psi_new.F... -Compiling psi_history.F... -Compiling psi_write_filename.F... -Compiling psi_read_filename.F... psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) @@ -77593,6 +77626,11 @@ 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling psi_history.F... +Compiling psi_write_filename.F... +Compiling psi_read_filename.F... +Compiling polarizability.F... +Compiling berry_phase_pol.F... psi_write_filename.F:92:26: 91 | call iwrite(6,version,1) @@ -77687,8 +77725,6 @@ 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling polarizability.F... -Compiling berry_phase_pol.F... Compiling rho_symmetrizer.F... psi.F:5852:40: @@ -78228,8 +78264,8 @@ Making all in vdw-DF make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_all.F... +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... @@ -78377,6 +78413,7 @@ 41 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here +Compiling bnl2007_x.F... v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -78417,7 +78454,6 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here -Compiling bnl2007_x.F... Compiling hsepbe.F... Compiling beef_gga.f... Compiling pw92c.f... @@ -78791,6 +78827,26 @@ 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))) @@ -78821,26 +78877,6 @@ 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) @@ -79433,6 +79469,11 @@ 1120 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[2]' was declared here +paw.F:3420:23: + + 3420 | real*8 wij,taunt + | ^ +Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] psp.F:2033:72: 2033 | > dbl_mb(xtmp(1)),fion(1,ii)) @@ -79463,11 +79504,6 @@ 1921 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[2]' was declared here -paw.F:3420:23: - - 3420 | real*8 wij,taunt - | ^ -Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] psp.F:3537:72: 3537 | > dbl_mb(sum(1))) @@ -79513,8 +79549,47 @@ Compiling pspw_lmbfgs.F... Compiling pspw_lmbfgs2.F... Compiling pspw_lmbfgs3.F... +pspw_lmbfgs2.F:83:32: + + 59 | call yscal(ngras,(-1.0d0),g,1) + | 2 +...... + 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:85:40: + + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 +...... + 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:97:25: + + 91 | > dbl_mb(ss(1)), + | 2 +...... + 97 | > s, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs2.F:102:35: + + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:102:51: + + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling pspw_diis.F... -Compiling pspw_rmmdiis.F... pspw_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) @@ -79555,70 +79630,7 @@ 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_rmmdiis.F:144:41: - - 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) - | 2 -...... - 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_rmmdiis.F:149:25: - - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 -...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_rmmdiis.F:149:33: - - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 -...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:83:32: - - 59 | call yscal(ngras,(-1.0d0),g,1) - | 2 -...... - 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:85:40: - - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:97:25: - - 91 | > dbl_mb(ss(1)), - | 2 -...... - 97 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:102:35: - - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:102:51: - - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling pspw_rmmdiis.F... pspw_lmbfgs3.F:80:40: 26 | call pspw_Grsm_list_store(2*m-1,g) @@ -79651,6 +79663,30 @@ 79 | call ycopy(max_list*max_list,B,1,A,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +pspw_rmmdiis.F:144:41: + + 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) + | 2 +...... + 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_rmmdiis.F:149:25: + + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 +...... + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_rmmdiis.F:149:33: + + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 +...... + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-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 @@ -79752,15 +79788,6 @@ Compiling psp_formatter_input.F... Compiling psp_formatter.F... Compiling psp_stress_formatter.F... -Compiling pawppv1.F... -Compiling hghppv1.F... -Compiling HGH_local.F... -Compiling HGH_nonlocal.F... -Compiling Tesseral.F... -Compiling kbppv3.F... -Compiling kbppv3-stress.F... -Compiling setup_kbpp.f... -Compiling kbpp_ray.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -79769,77 +79796,25 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -kbppv3-stress.F:100:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbppv3-stress.F:104:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3-stress.F:322:23: - - 321 | call iwrite(2,version,1) - | 2 - 322 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghppv1.F:121:27: +Compiling pawppv1.F... +Compiling hghppv1.F... +psp_formatter.F:78:33: - 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 ...... - 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) - | 1 + 78 | > mt_dbl,1,rlocal) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hghppv1.F:359:23: - - 357 | call iwrite(2,psp_type,1) - | 2 - 358 | call iwrite(2,version,1) - 359 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghppv1.F:362:23: - - 360 | call dwrite(2,unita,9) - | 2 - 361 | call cwrite(2,atom,2) - 362 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:363:23: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 363 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:380:41: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 380 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:382:23: +psp_formatter.F:98:58: - 360 | call dwrite(2,unita,9) - | 2 + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 ...... - 382 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) + 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling HGH_local.F... psp_stress_formatter.F:79:33: 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -79856,14 +79831,7 @@ 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) +Compiling HGH_nonlocal.F... pawppv1.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -79872,46 +79840,6 @@ 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) -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:426:23: 424 | call iwrite(2,psp_type,1) @@ -79920,6 +79848,7 @@ 426 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling Tesseral.F... pawppv1.F:430:23: 427 | call dwrite(2,unita,9) @@ -80008,23 +79937,130 @@ 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp_formatter.F:78:33: +hghppv1.F:121:27: - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 + 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 ...... - 78 | > mt_dbl,1,rlocal) - | 1 + 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_formatter.F:98:58: +hghppv1.F:359:23: - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 + 357 | call iwrite(2,psp_type,1) + | 2 + 358 | call iwrite(2,version,1) + 359 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghppv1.F:362:23: + + 360 | call dwrite(2,unita,9) + | 2 + 361 | call cwrite(2,atom,2) + 362 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:363:23: + + 360 | call dwrite(2,unita,9) + | 2 ...... - 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 + 363 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:380:41: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 380 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:382:23: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 382 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling kbppv3.F... +Compiling kbppv3-stress.F... +Compiling setup_kbpp.f... +kbppv3-stress.F:100:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +kbppv3-stress.F:104:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3-stress.F:322:23: + + 321 | call iwrite(2,version,1) + | 2 + 322 | call iwrite(2,ngrid,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling kbpp_ray.F... Compiling integrate_kbppv3.f... +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) Compiling integrate_kbppv3_new.f... Compiling integrate_kbppv3_ray.f... Compiling integrate_stress.F... @@ -80032,6 +80068,7 @@ Compiling integrate_stress_ray.F... Compiling aorbs_formatter.F... Compiling kbpp_orb.F... +Compiling integrate_kbpp_orb.F... kbpp_orb.F:103:48: 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -80063,10 +80100,10 @@ 281 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_orb.F... Compiling integrate_pawppv1.F... Compiling integrate_paw_ray.F... Compiling kbppv3d.F... +Compiling kbppv3d_stress.F... kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) @@ -80107,8 +80144,6 @@ 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling kbppv3d_stress.F... -Compiling integrate_kbppv3d.f... kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -80132,6 +80167,7 @@ 321 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbppv3d.f... Compiling integrate_d_stress.F... Compiling integrate_kbppv3d_new.f... Compiling integrate_d_stress_new.F... @@ -80201,6 +80237,7 @@ 112 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbppv3e.f... kbppv3e_stress.F:113:49: 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) @@ -80216,9 +80253,7 @@ 342 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbppv3e.f... Compiling integrate_kbppv3e_new.f... -Compiling integrate_kbppv3e_ray.f... kbppv3d.F:297:72: 297 | > ierr) @@ -80279,6 +80314,7 @@ 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx | ^ note: 'sc_r_indx' declared here +Compiling integrate_kbppv3e_ray.f... Compiling integrate_e_stress.F... Compiling integrate_e_stress_new.F... Compiling integrate_e_stress_ray.F... @@ -80296,15 +80332,6 @@ Compiling wvfnc_init_input.F... Compiling wvfnc_init.F... Compiling wvfnc_new.F... -Compiling wvfnc_expander_input.F... -Compiling wvfnc_expander.F... -Compiling wvfnc_reformat.F... -Compiling wvfnc_ionize.F... -Compiling wvfnc_adjust.F... -Compiling wvfnc_convert_restricted.F... -Compiling v_wvfnc_init_input.F... -Compiling v_wvfnc_init.F... -Compiling v_wvfnc_new.F... wvfnc_init_input.F:244:43: 234 | > mt_int,1,nup)) @@ -80329,91 +80356,7 @@ 254 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_reformat.F:67:19: - - 66 | call iread(5,version,1) - | 2 - 67 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:70:19: - - 66 | call iread(5,version,1) - | 2 -...... - 70 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:82:20: - - 81 | call iwrite(6,version,1) - | 2 - 82 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:85:20: - - 81 | call iwrite(6,version,1) - | 2 -...... - 85 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:122:24: - - 68 | call dread(5,unita,9) - | 2 -...... - 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_reformat.F:123:24: - - 83 | call dwrite(6,unita2,9) - | 2 -...... - 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_init_input.F:154:35: - - 144 | > mt_int,1,nup)) - | 2 -...... - 154 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -v_wvfnc_init.F:46:59: - - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -v_wvfnc_init.F:90:20: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:93:20: - - 89 | call iwrite(6,version,1) - | 2 -...... - 93 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:103:22: - - 91 | call dwrite(6,unita,9) - | 2 -...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling wvfnc_expander_input.F... wvfnc_init.F:56:57: 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) @@ -80422,21 +80365,6 @@ 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_convert_restricted.F:60:19: - - 59 | call iread(5,version,1) - | 2 - 60 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:63:19: - - 59 | call iread(5,version,1) - | 2 -...... - 63 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_init.F:115:20: 114 | call iwrite(6,version,1) @@ -80444,69 +80372,72 @@ 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_convert_restricted.F:78:20: - - 77 | call iwrite(6,version,1) - | 2 - 78 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:81:20: +wvfnc_init.F:118:20: - 77 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 ...... - 81 | call iwrite(6,nne,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_convert_restricted.F:102:23: +wvfnc_init.F:141:22: - 61 | call dread(5,unita,9) - | 2 + 116 | call dwrite(6,unita,9) + | 2 ...... - 102 | call dread(5,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)). -wvfnc_init.F:118:20: +Compiling wvfnc_expander.F... +wvfnc_new.F:169:20: - 114 | call iwrite(6,version,1) + 168 | call iwrite(6,version,1) + | 2 + 169 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_new.F:172:20: + + 168 | call iwrite(6,version,1) | 2 ...... - 118 | call iwrite(6,ne,2) + 172 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:105:24: +wvfnc_new.F:199:26: - 79 | call dwrite(6,unita,9) - | 2 + 170 | call dwrite(6,unita,9) + | 2 ...... - 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:115:19: +wvfnc_new.F:297:30: - 59 | call iread(5,version,1) - | 2 + 170 | call dwrite(6,unita,9) + | 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_init.F:141:22: + 297 | call dwrite(6,fz,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_new.F:299:30: - 116 | call dwrite(6,unita,9) - | 2 + 170 | call dwrite(6,unita,9) + | 2 ...... - 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:118:19: + 299 | call dwrite(6,fy,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_new.F:301:30: - 59 | call iread(5,version,1) - | 2 + 170 | call dwrite(6,unita,9) + | 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) + 301 | call dwrite(6,fx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling wvfnc_reformat.F... +Compiling wvfnc_ionize.F... wvfnc_expander.F:63:19: 62 | call iread(5,version,1) @@ -80514,6 +80445,7 @@ 63 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling wvfnc_adjust.F... wvfnc_expander.F:66:19: 62 | call iread(5,version,1) @@ -80553,6 +80485,54 @@ 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_reformat.F:67:19: + + 66 | call iread(5,version,1) + | 2 + 67 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:70:19: + + 66 | call iread(5,version,1) + | 2 +...... + 70 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:82:20: + + 81 | call iwrite(6,version,1) + | 2 + 82 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:85:20: + + 81 | call iwrite(6,version,1) + | 2 +...... + 85 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:122:24: + + 68 | call dread(5,unita,9) + | 2 +...... + 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_reformat.F:123:24: + + 83 | call dwrite(6,unita2,9) + | 2 +...... + 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling wvfnc_convert_restricted.F... +Compiling v_wvfnc_init_input.F... wvfnc_ionize.F:84:19: 83 | call iread(5,version,1) @@ -80599,81 +80579,75 @@ 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_new.F:169:20: +Compiling v_wvfnc_init.F... +Compiling v_wvfnc_new.F... +wvfnc_convert_restricted.F:60:19: - 168 | call iwrite(6,version,1) - | 2 - 169 | call iwrite(6,ngrid,3) - | 1 + 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_new.F:172:20: +wvfnc_adjust.F:163:19: - 168 | call iwrite(6,version,1) - | 2 -...... - 172 | call iwrite(6,ne,2) - | 1 + 162 | call iread(5,version,1) + | 2 + 163 | call iread(5,ngrid,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:199:26: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_new.F:297:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 297 | call dwrite(6,fz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:299:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 299 | call dwrite(6,fy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:301:30: +wvfnc_convert_restricted.F:63:19: - 170 | call dwrite(6,unita,9) - | 2 + 59 | call iread(5,version,1) + | 2 ...... - 301 | call dwrite(6,fx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -v_wvfnc_new.F:60:20: + 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: - 59 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 - 60 | call iwrite(6,ngrid,3) + 78 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:63:20: +wvfnc_convert_restricted.F:81:20: - 59 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 ...... - 63 | call iwrite(6,ne,2) + 81 | call iwrite(6,nne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:73:22: +wvfnc_convert_restricted.F:102:23: - 61 | call dwrite(6,unita,9) - | 2 + 61 | call dread(5,unita,9) + | 2 ...... - 73 | 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_adjust.F:163:19: +wvfnc_convert_restricted.F:105:24: - 162 | call iread(5,version,1) + 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 - 163 | 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:118:19: + + 59 | call iread(5,version,1) + | 2 +...... + 118 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:166:19: @@ -80780,8 +80754,69 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling pspw_wannier_input.F... +v_wvfnc_init_input.F:154:35: + + 144 | > mt_int,1,nup)) + | 2 +...... + 154 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling pspw_wannier.F... -Compiling silvestrelli_overlap.F... +v_wvfnc_init.F:46:59: + + 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) + | 2 +...... + 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +v_wvfnc_init.F:90:20: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_init.F:93:20: + + 89 | call iwrite(6,version,1) + | 2 +...... + 93 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_init.F:103:22: + + 91 | call dwrite(6,unita,9) + | 2 +...... + 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +v_wvfnc_new.F:60:20: + + 59 | call iwrite(6,version,1) + | 2 + 60 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_new.F:63:20: + + 59 | call iwrite(6,version,1) + | 2 +...... + 63 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_new.F:73:22: + + 61 | call dwrite(6,unita,9) + | 2 +...... + 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) @@ -80790,11 +80825,14 @@ 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling silvestrelli_overlap.F... Compiling silvestrelli_minimize.F... Compiling pspw_wannier_old.F... Compiling silvestrelli_overlap_old.F... Compiling silvestrelli_minimize_old.F... Compiling pspw_wannier2.F... +Compiling pspw_translate.F... +Compiling expand_cell.F... silvestrelli_overlap.F:60:72: 60 | psis = rgrid(1) + n2ft3d @@ -80805,17 +80843,6 @@ 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here -Compiling pspw_translate.F... -silvestrelli_overlap_old.F:53:72: - - 53 | psic = rgrid(1) - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:22: - - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis - | ^ -note: 'rgrid' declared here pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -80832,8 +80859,26 @@ 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling expand_cell.F... Compiling wvfnc_expand_cell.F... +Compiling band_reformat_c_wvfnc.F... +expand_cell.F:51:44: + + 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) + | 2 +...... + 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +silvestrelli_overlap_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 wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -80880,25 +80925,6 @@ 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -silvestrelli_overlap.F:187:72: - - 187 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:168:22: - - 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^ -note: 'rgrid' declared here -Compiling band_reformat_c_wvfnc.F... -expand_cell.F:51:44: - - 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) - | 2 -...... - 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -81009,6 +81035,16 @@ 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:187:72: + + 187 | psis = rgrid(1) + n2ft3d + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap.F:168:22: + + 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + | ^ +note: 'rgrid' declared here Compiling makenodefunctions.F... makenodefunctions.F:113:72: @@ -81045,20 +81081,6 @@ Compiling cpsd_input.F... Compiling cpmd_input.F... Compiling cpsdv5.F... -Compiling cpmdv5.F... -Compiling mmsdv1.F... -Compiling inner_loop_md.F... -Compiling mm_loop.F... -Compiling psi_lmbda.f... -Compiling psi_lmbda_sic.f... -Compiling psi_lmbda_paw.f... -Compiling psi_lmbda2.f... -Compiling psi_lmbda3.f... -cpsdv5.F:790:2: - - 790 | #warning backspace - | 1~~~~~~ -Warning: #warning backspace [-Wcpp] cpsd_input.F:136:54: 116 | > geometry_optimize) @@ -81067,22 +81089,12 @@ 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -psi_lmbda3.f:179:20: - - 126 | > tmp(s21),n, - | 2 -...... - 179 | > psi1(1,n1(ms)),2*npack1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi_lmbda3.f:182:20: +cpsdv5.F:790:2: - 129 | > tmp(sa1),n) - | 2 -...... - 182 | > psi2(1,n1(ms)),2*npack1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). + 790 | #warning backspace + | 1~~~~~~ +Warning: #warning backspace [-Wcpp] +Compiling cpmdv5.F... cpmd_input.F:172:54: 155 | > geometry_optimize) @@ -81091,6 +81103,12 @@ 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling mmsdv1.F... +Compiling inner_loop_md.F... +Compiling mm_loop.F... +Compiling psi_lmbda.f... +Compiling psi_lmbda_sic.f... +Compiling psi_lmbda_paw.f... inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -81107,8 +81125,7 @@ 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling psi_lmbda_omp.F... -Compiling fei_output.F... +Compiling psi_lmbda2.f... cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) @@ -81125,9 +81142,36 @@ 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling psi_lmbda3.f... +psi_lmbda3.f:179:20: + + 126 | > tmp(s21),n, + | 2 +...... + 179 | > psi1(1,n1(ms)),2*npack1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +psi_lmbda3.f:182:20: + + 129 | > tmp(sa1),n) + | 2 +...... + 182 | > psi2(1,n1(ms)),2*npack1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling psi_lmbda_omp.F... +Compiling fei_output.F... Compiling dipole_motion.F... Compiling pspw_et.F... Compiling runsocket.F... +cpsdv5.F:995:19: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 995 | > dcpl_mb(psi1(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) @@ -81144,7 +81188,23 @@ 148 | call nwpw_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +cpsdv5.F:996:19: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 996 | > dcpl_mb(psi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling inner_loop.F... +pspw_et.F:1594:41: + + 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) + | 2 +...... + 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop.F:477:27: 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -81161,30 +81221,6 @@ 538 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_et.F:1594:41: - - 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) - | 2 -...... - 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsdv5.F:995:19: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 995 | > dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsdv5.F:996:19: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 996 | > dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cpsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -81200,14 +81236,15 @@ Compiling pspw_noit_energy.F... Compiling pspw_energy.F... Compiling pspw_gradient.F... +cgsd_input.F:445:54: + + 437 | > frac_coord) + | 2 +...... + 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling pspw_bq_gradient.F... -Compiling pspw_stress.F... -Compiling cgsdv5.F... -Compiling cgmontecarlov1.F... -Compiling cgoptimize1.F... -Compiling cgmdv5.F... -Compiling mmmdv1.F... -Compiling cgsd_noit_energy.F... pspw_energy.F:65:51: 49 | > runme)) @@ -81224,17 +81261,13 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling cgsd_energy.F... -cgsd_input.F:445:54: - - 437 | > frac_coord) - | 2 -...... - 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling cgsd_excited.F... -Compiling cgsd_oep_eigenvalues.F... +Compiling pspw_stress.F... +Compiling cgsdv5.F... +Compiling cgmontecarlov1.F... +Compiling cgoptimize1.F... +Compiling cgmdv5.F... +Compiling mmmdv1.F... +Compiling cgsd_noit_energy.F... cgsdv5.F:709:25: 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -81251,77 +81284,96 @@ 712 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:724:25: +cgmdv5.F:1079:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 724 | > 9,stress) + 1079 | > 3,dipole) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsdv5.F:727:25: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgmdv5.F:1082:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 727 | > 6,lstress) + 1082 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:719:25: +cgmdv5.F:1092:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,dipole) + 1092 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmdv5.F:1095:25: + + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:729:25: +cgsdv5.F:724:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 729 | > 9,stress) + 724 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mmmdv1.F:732:25: +cgsdv5.F:727:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 732 | > 6,lstress) + 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgsd_energy.F... +Compiling cgsd_excited.F... +Compiling cgsd_oep_eigenvalues.F... +cgmontecarlov1.F:769:27: + + 197 | call ycopy(30,0.0d0,0,E,1) + | 2 +...... + 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling cgminimize.F... -cgmdv5.F:1079:25: +cgmontecarlov1.F:1056:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1079 | > 3,dipole) + 1056 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1082:25: +cgmontecarlov1.F:1059:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1082 | > 3,cdipole) + 1059 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1092:25: +cgmontecarlov1.F:1069:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1092 | > 9,stress) + 1069 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmdv5.F:1095:25: +cgmontecarlov1.F:1072:25: - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1095 | > 6,lstress) + 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgoptimize1.F:716:25: @@ -81356,46 +81408,31 @@ 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: +mmmdv1.F:719:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1059 | > 3,cdipole) + 719 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1069:25: +mmmdv1.F:729:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1069 | > 9,stress) + 729 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1072:25: +mmmdv1.F:732:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1072 | > 6,lstress) + 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgminimize2.F... cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) @@ -81420,7 +81457,6 @@ 1547 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling cgminimize2.F... Compiling cgminimizeABC.F... Compiling bfgsminimize.F... Compiling bfgsminimize2.F... @@ -81480,16 +81516,6 @@ 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here -cgsdv5.F:648:13: - - 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ - | ^ -Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] -cgsdv5.F:61:20: - - 61 | real*8 EV,EVQ,pi,rs - | ^ -note: 'evq' was declared here cgoptimize1.F:429:13: 429 | if (opt_algorithm.eq.0) then @@ -81510,6 +81536,16 @@ 81 | integer vcount,geom1,frac1(2),nion1 | ^ note: 'frac1[0]' was declared here +cgsdv5.F:648:13: + + 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ + | ^ +Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] +cgsdv5.F:61:20: + + 61 | real*8 EV,EVQ,pi,rs + | ^ +note: 'evq' was declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cgsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cgsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -81520,8 +81556,8 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cgsd' Making all in analysis make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis' -Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis' +Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' Compiling analysis_input.F... @@ -81529,6 +81565,14 @@ Compiling orb_pop.F... Compiling orb_pop_kawai.F... Compiling orb_pop_aorb.F... +analysis.F:167:40: + + 144 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then + | 2 +...... + 167 | > dbl_mb(b0(1)+(k-1)*6))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling orb.F... Compiling pspw_Lubin_water_analysis.F... Compiling pspw_atom_analysis.F... @@ -81540,14 +81584,7 @@ 75 | > dbl_mb(b0(1)+(k-1)*6))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -analysis.F:167:40: - - 144 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then - | 2 -...... - 167 | > dbl_mb(b0(1)+(k-1)*6))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis' Compiling pspw_APC.F... Compiling pspw_atom_Efield.F... Compiling util_diag_jacobi.F... @@ -81609,7 +81646,6 @@ 267 | integer G(3) | ^ note: 'g[2]' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis' make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -81631,10 +81667,6 @@ Compiling cell_optimize_input.F... Compiling cell_optimize.F... Compiling update_unitcell.F... -Compiling pspw_stress_numerical.F... -Compiling pspw_force_numerical.F... -Compiling force_fd.F... -Compiling stress_fd.F... cell_optimize_input.F:250:32: 244 | > mt_int,1,optimize_strategy) @@ -81659,6 +81691,8 @@ 256 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling pspw_stress_numerical.F... +Compiling pspw_force_numerical.F... cell_optimize.F:44:32: 36 | > mt_int,1,optimize_strategy) @@ -81667,6 +81701,7 @@ 44 | > mt_int,6,optimize_lattice) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling force_fd.F... cell_optimize.F:48:32: 36 | > mt_int,1,optimize_strategy) @@ -81675,6 +81710,7 @@ 48 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling stress_fd.F... update_unitcell.F:31:72: 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) @@ -81771,8 +81807,8 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cell_optimize' Making all in qmmm make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' -Making all in pspw_LJ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' +Making all in pspw_LJ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_qmmm_input.F... @@ -81867,6 +81903,7 @@ 106 | if (btdb_get(rtdb,rtdb_name,mt_dbl,1,qmmm_lmbda)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' Compiling pspw_LJ.F... pspw_LJ.F:99:59: @@ -81880,7 +81917,6 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.a pspw_LJ.o -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.a /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.a make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' @@ -82125,13 +82161,6 @@ Compiling lcao_write_matrix.F... Compiling lcao_generate_smatrix.F... Compiling lcao_generate_kematrix.F... -Compiling lcao_generate_vlmatrix.F... -Compiling lcao_generate_vnlmatrix.F... -Compiling lcao_generate_vhxcmatrix.F... -Compiling lcao_init_dn.F... -Compiling lcao_new_dn.F... -Compiling lcao_make_psi.F... -Compiling lcao_write_psi.F... wvfnc_new_lcao_density.F:371:29: 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) @@ -82140,6 +82169,8 @@ 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling lcao_generate_vlmatrix.F... +Compiling lcao_generate_vnlmatrix.F... lcao_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) @@ -82172,6 +82203,20 @@ 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling lcao_generate_vhxcmatrix.F... +lcao_generate_vlmatrix.F:40:72: + + 40 | vpsi = vlr_l(1) + | ^ +Warning: 'vlr_l' may be used uninitialized [-Wmaybe-uninitialized] +lcao_generate_vlmatrix.F:20:28: + + 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi + | ^ +note: 'vlr_l' declared here +Compiling lcao_init_dn.F... +Compiling lcao_new_dn.F... +Compiling lcao_make_psi.F... lcao_generate_vhxcmatrix.F:172:31: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) @@ -82188,16 +82233,7 @@ 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -lcao_generate_vlmatrix.F:40:72: - - 40 | vpsi = vlr_l(1) - | ^ -Warning: 'vlr_l' may be used uninitialized [-Wmaybe-uninitialized] -lcao_generate_vlmatrix.F:20:28: - - 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi - | ^ -note: 'vlr_l' declared here +Compiling lcao_write_psi.F... Compiling lcaov1.F... lcao_write_psi.F:73:23: @@ -82270,20 +82306,17 @@ Making all in paw_utils make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_utils' Compiling integrate.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_utils' f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_utils' Compiling paw_utils.F... +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling io_utils.F... +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling chkerr.F... +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling double_factorial.f... Compiling bessel_transform.F... Compiling paw_gauss_weights.F... -Compiling paw_spher_grid.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] double_factorial.f:15:72: @@ -82295,6 +82328,9 @@ 1 | double precision function double_factorial(n) | ^ note: '__result_double_factorial' was declared here +Compiling paw_spher_grid.F... +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_utils' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_utils' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpaw.lock @@ -82307,10 +82343,10 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_basis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_basis' Compiling paw_basis.F... -Compiling paw_small_basis.F... -Compiling paw_basis_data.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling paw_small_basis.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling paw_basis_data.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] paw_basis.F:365:27: @@ -82597,8 +82633,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_kinetic' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_kinetic' Compiling paw_energy_kin_atom.F... -Compiling paw_matrix_kin.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling paw_matrix_kin.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_kinetic' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_kinetic' @@ -82626,8 +82662,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_ion_potential' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_ion_potential' Compiling paw_energy_ion_atom.F... -Compiling paw_matrix_ion.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling paw_matrix_ion.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_ion_potential' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_ion_potential' @@ -82641,8 +82677,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_core' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_core' Compiling paw_energy_core_atom.F... -Compiling paw_matrix_core.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling paw_matrix_core.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_core' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_core' @@ -82656,10 +82692,10 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_hartree' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_hartree' Compiling paw_matrix_hartree.F... -Compiling paw_pot_hartree.F... -Compiling paw_energy_hartree_atom.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling paw_pot_hartree.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling paw_energy_hartree_atom.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_hartree' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_hartree' @@ -82993,10 +83029,6 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_psi' Compiling paw_psi.F... Compiling paw_psi2.F... -Compiling paw_psi_new.F... -Compiling paw_psi_H.F... -Compiling paw_geodesic.F... -Compiling paw_electron.F... paw_psi.F:167:22: 167 | call ycopy(8*nn,0.0d0,0,tmp,1) @@ -83029,6 +83061,10 @@ 398 | > tmp,n_max) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling paw_psi_new.F... +Compiling paw_psi_H.F... +Compiling paw_electron.F... +Compiling paw_geodesic.F... paw_geodesic.F:315:20: 315 | > dbl_mb( Vt(1)+shift2),n, @@ -83239,7 +83275,6 @@ Compiling paw_inner_loop.F... Compiling paw_inner_loop_md.F... Compiling psi_marat_write.F... -Compiling paw_output.F... paw_inner_loop.F:327:32: 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) @@ -83312,6 +83347,15 @@ 675 | > dn_cmp_smooth, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling paw_output.F... +paw_sd.F:903:40: + + 331 | call ycopy(20,0.0d0,0,E,1) + | 2 +...... + 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop_md.F:331:32: 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) @@ -83376,14 +83420,6 @@ 722 | > dn_cmp_smooth, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_sd.F:903:40: - - 331 | call ycopy(20,0.0d0,0,E,1) - | 2 -...... - 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_cpmd.F:538:40: 306 | call ycopy(30,0.0d0,0,E,1) @@ -83426,7 +83462,6 @@ Compiling paw_bfgsminimize.F... Compiling paw_nominimize.F... Compiling paw_sdminimize.F... -Compiling paw_cgsd_noit_energy.F... paw_minimizer.F:500:25: 497 | value = btdb_put(rtdb,'paw:energy',mt_dbl,1,EV) @@ -83443,6 +83478,7 @@ 511 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling paw_cgsd_noit_energy.F... paw_minimizer.F:505:72: 505 | > 3*nion,dbl_mb(fion(1))) @@ -83568,8 +83604,8 @@ Making all in band make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band' Compiling band_input.F... -Making all in minimizer make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band' +Making all in minimizer make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' band_input.F:282:54: @@ -83579,12 +83615,9 @@ 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-mpich/src/nwpw/band/minimizer' Compiling task_band.F... Compiling band_energy.F... Compiling band_noit_energy.F... -Compiling band_gradient.F... -Compiling band_stress.F... band_energy.F:69:51: 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) @@ -83601,19 +83634,17 @@ 86 | value = rtdb_put(rtdb,'band:wcut',mt_dbl,1,wcut) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling band_gradient.F... +Compiling band_stress.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band' +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' Compiling band_minimizer.F... -Compiling c_cgsd_energy.F... Compiling c_cgsd_noit_energy.F... Compiling c_cgsd_energy_gradient.F... +Compiling c_cgsd_energy.F... Compiling c_cgsd_energy_stress.F... Compiling c_cgsd_excited.F... Compiling c_cgminimize.F... -Compiling c_cgminimizeABC.F... -Compiling c_cgminimize2.F... -Compiling c_bfgsminimize.F... -Compiling c_bfgsminimizeABC.F... -Compiling c_bybminimize0.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) @@ -83622,6 +83653,7 @@ 64 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling c_cgminimize2.F... band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -83646,10 +83678,13 @@ 661 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling c_cgminimizeABC.F... +Compiling c_bfgsminimize.F... +Compiling c_bfgsminimizeABC.F... +Compiling c_bybminimize0.F... Compiling c_bybminimize.F... Compiling c_bybminimize2.F... Compiling c_sdminimize.F... -Compiling c_nominimize.F... c_bybminimize2.F:318:20: 283 | > dbl_mb(rho_in(1)),1, @@ -83658,6 +83693,7 @@ 318 | > dcpl_mb(rho_out(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling c_nominimize.F... c_bybminimize2.F:319:20: 284 | > dbl_mb(rho_junk(1)),1) @@ -83998,7 +84034,6 @@ Compiling kbpp_band_ray.F... Compiling integrate_kbpp_band_ray.F... Compiling integrate_kbpp_band_local_new.F... -Compiling integrate_kbpp_band_nonlocal_new.F... kbpp_band_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -84069,9 +84104,9 @@ 388 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling integrate_kbpp_band_nonlocal_new.F... Compiling cpsp_stress_formatter_auto.F... Compiling kbpp_band_stress.F... -Compiling integrate_kbpp_band_stress_local.F... kbpp_band_stress.F:106:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -84095,6 +84130,7 @@ 316 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbpp_band_stress_local.F... Compiling integrate_kbpp_band_stress_nonlocal.F... Compiling integrate_kbpp_band_stress_ray.F... Compiling integrate_kbpp_band_stress_local_new.F... @@ -84105,7 +84141,6 @@ Compiling Spherical_band.F... Compiling hghpp_band.F... Compiling rkbpp_band.F... -Compiling kbpp_e_band.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -84154,55 +84189,8 @@ 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling kbpp_e_band.F... Compiling integrate_kbpp_e_band_nonlocal.F... -kbpp_e_band.F:125:48: - - 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:126:49: - - 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:386:23: - - 384 | call iwrite(2,psp_type,1) - | 2 - 385 | call iwrite(2,version,1) - 386 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:389:23: - - 387 | call dwrite(2,unita,9) - | 2 - 388 | call cwrite(2,atom,2) - 389 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:390:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 390 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:405:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 405 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -84266,9 +84254,58 @@ 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +kbpp_e_band.F:125:48: + + 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:126:49: + + 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:386:23: + + 384 | call iwrite(2,psp_type,1) + | 2 + 385 | call iwrite(2,version,1) + 386 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:389:23: + + 387 | call dwrite(2,unita,9) + | 2 + 388 | call cwrite(2,atom,2) + 389 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:390:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 390 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:405:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 405 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbpp_e_band_nonlocal_new.F... Compiling integrate_kbpp_e_band_local.F... Compiling integrate_kbpp_e_band_local_new.F... +Compiling integrate_kbpp_e_band_ray.F... rkbpp_band.F:854:72: 854 | return @@ -84279,9 +84316,7 @@ 791 | real*8 function sjx(x,l,cosx,sinx) | ^ note: '__result_sjx' was declared here -Compiling integrate_kbpp_e_band_ray.F... Compiling kbpp_e_band_stress.F... -Compiling integrate_kbpp_e_band_stress_local.F... kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -84315,6 +84350,7 @@ 791 | real*8 function sjx(x,l,cosx,sinx) | ^ note: '__result_sjx' was declared here +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... @@ -85343,86 +85379,6 @@ 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling crho_write.F... -cpsi_write.F:108:26: - - 107 | call iwrite(6,version,1) - | 2 - 108 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:117:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 117 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:310:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 310 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:319:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 319 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:449:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 449 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:458:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 458 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:462:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 462 | call iwrite(37,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:465:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 465 | call iwrite(37,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:589:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 589 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:598:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 598 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) BGrsm.F:113:34: 83 | call ycopy(nsize,0.0d0,0,A,1) @@ -85542,6 +85498,8 @@ 668 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling crho_write.F... +Compiling cpsi_new.F... crho_write.F:90:26: 89 | call iwrite(6,version,1) @@ -85549,7 +85507,87 @@ 90 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cpsi_new.F... +cpsi_write.F:108:26: + + 107 | call iwrite(6,version,1) + | 2 + 108 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:117:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 117 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:310:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 310 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:319:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 319 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:449:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 449 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:458:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 458 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:462:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 462 | call iwrite(37,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:465:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 465 | call iwrite(37,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:589:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 589 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:598:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 598 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling v_cpsi_new.F... +Compiling v_cpsi_read.F... c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -85582,7 +85620,7 @@ 1523 | > dcpl_mb(tmp2(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling v_cpsi_new.F... +Compiling v_cpsi_write.F... c_geodesic.F:1668:72: 1668 | denergy = denergy + denergyB @@ -85593,9 +85631,6 @@ 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag | ^ note: 'denergy' was declared here -Compiling v_cpsi_read.F... -Compiling v_cpsi_write.F... -Compiling c_rho_symmetrizer.F... v_cpsi_read.F:90:22: 89 | call iread(5,version,1) @@ -85635,7 +85670,7 @@ 203 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling cpsi_printeigall.F... +Compiling c_rho_symmetrizer.F... v_cpsi_write.F:92:23: 91 | call iwrite(6,version,1) @@ -85750,6 +85785,7 @@ 2700 | call cpsi_corrector_orb(nb,dbl_mb(epsi_ptr)) | 1 Warning: Type mismatch in argument 'orb' at (1); passed REAL(8) to COMPLEX(8) +Compiling cpsi_printeigall.F... cpsi.F:1431:72: 1431 | call c_electron_run00(nb,psi2_tag) @@ -86187,8 +86223,8 @@ 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... -Compiling task_ofpw.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' +Compiling task_ofpw.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw' Compiling ofpw_minimizer.F... Compiling ofpw_cgsd_energy.F... @@ -86324,21 +86360,6 @@ 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_expander.F:60:19: 59 | call iread(5,version,1) @@ -86354,22 +86375,6 @@ 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: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:72:20: 71 | call iwrite(6,version,1) @@ -86401,6 +86406,37 @@ 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 @@ -86532,21 +86568,10 @@ Compiling dcfti1.F... Compiling scfti1.F... Compiling dpssb.F... -Compiling dpssb2.F... Compiling spssb.F... -Compiling dpssb3.F... -dcfti1.F:19:72: - - 19 | if (j.gt.4) ntry = ntry + 2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -dcfti1.F:18:22: - - 18 | if (j.le.4) ntry = ntryh(j) - | ^ -note: 'ntry' was declared here +Compiling dpssb2.F... Compiling spssb2.F... -Compiling spssb3.F... +Compiling dpssb3.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -86563,6 +86588,17 @@ 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dcfti1.F:19:72: + + 19 | if (j.gt.4) ntry = ntry + 2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +dcfti1.F:18:22: + + 18 | if (j.le.4) ntry = ntryh(j) + | ^ +note: 'ntry' was declared here +Compiling spssb3.F... dpssb3.F:46:41: 33 | do 103 i=2,ido,2 @@ -86595,9 +86631,21 @@ 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +scfti1.F: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 dpssb4.F... Compiling spssb4.F... Compiling dpssb5.F... +Compiling spssb5.F... +Compiling dpssf.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -86646,18 +86694,6 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssb5.F... -Compiling dpssf.F... -scfti1.F:14:72: - - 14 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -scfti1.F:12:10: - - 12 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -86742,8 +86778,6 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling spssf2.F... Compiling dpssf3.F... -Compiling spssf3.F... -Compiling dpssf4.F... dpssf3.F:44:41: 31 | do 103 i=2,ido,2 @@ -86776,6 +86810,8 @@ 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssf3.F... +Compiling dpssf4.F... dpssf4.F:51:43: 34 | do 103 i=2,ido,2 @@ -86904,22 +86940,6 @@ Compiling drfti1.F... Compiling srfti1.F... Compiling dradb2.F... -Compiling sradb2.F... -Compiling dradb3.F... -Compiling sradb3.F... -Compiling dradb4.F... -srfti1.F:16:72: - - 16 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -srfti1.F:14:10: - - 14 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here -Compiling sradb4.F... -Compiling dradb5.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -86936,6 +86956,19 @@ 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradb2.F... +Compiling dradb3.F... +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 sradb3.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -86968,6 +87001,9 @@ 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... dradb4.F:54:44: @@ -87017,6 +87053,8 @@ 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... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -87081,8 +87119,6 @@ 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradbg.F... -Compiling sradbg.F... Compiling dradf2.F... dradf2.F:29:44: @@ -87134,8 +87170,6 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradf4.F... -Compiling sradf4.F... -Compiling dradf5.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -87183,6 +87217,8 @@ 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 sradf4.F... +Compiling dradf5.F... Compiling sradf5.F... dradf5.F:41:44: @@ -87346,7 +87382,6 @@ Compiling ana_initx.F... Compiling ana_input.F... Compiling ana_pltgrd.F... -Compiling ana_rama.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -87362,11 +87397,11 @@ 160 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ana_rama.F... Compiling ana_rdhdr.F... Compiling ana_rdf.F... Compiling ana_rdfram.F... Compiling ana_rdref.F... -Compiling ana_rdtop.F... ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -87375,6 +87410,8 @@ 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling ana_rdtop.F... +Compiling ana_report.F... ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -87382,7 +87419,6 @@ 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ana_report.F... ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) @@ -87392,8 +87428,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling ana_rmsdev.F... -Compiling ana_rtdbin.F... -Compiling ana_select.F... ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) @@ -87404,11 +87438,14 @@ 71 | real*8 ctime,ptime,dtime,timi,timf | ^ note: 'timf' was declared here +Compiling ana_rtdbin.F... +Compiling ana_select.F... Compiling ana_sizref.F... Compiling ana_tag.F... Compiling ana_task.F... Compiling ana_torsion.F... Compiling ana_wtfram.F... +Compiling ana_wthdr.F... ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) @@ -87416,27 +87453,9 @@ 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -Compiling ana_wthdr.F... Compiling ana_wrtpdb.F... Compiling ana_wrtxyz.F... Compiling ana_xaver.F... -ana_task.F:1004:72: - - 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -ana_task.F:1234:72: - - 1234 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -ana_task.F:1303:72: - - 1303 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -Compiling ana_covar.F... -Compiling analyz.F... ana_groups.F:431:72: 431 | xa(1)=xa(1)+x(ia,1) @@ -87497,6 +87516,23 @@ 424 | real*8 xa(3),xb(3),xc(3) | ^ note: 'xb[0]' was declared here +Compiling ana_covar.F... +Compiling analyz.F... +ana_task.F:1004:72: + + 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +ana_task.F:1234:72: + + 1234 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +ana_task.F:1303:72: + + 1303 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) + | 1 +Warning: More actual than formal arguments in procedure call at (1) make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/analyz' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/analyz' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libanalyze.lock @@ -87734,22 +87770,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling cf_grid.F... Compiling cf_rdtop.F... -cf_rdtop.F:356:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_rdtop.F:472:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 472 | call ga_brdcst(mcf_69,iffld,numbi,0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_init.F:520:28: 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) @@ -87774,6 +87794,22 @@ 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +cf_rdtop.F:356:28: + + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 +...... + 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cf_rdtop.F:472:28: + + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 +...... + 472 | call ga_brdcst(mcf_69,iffld,numbi,0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling cf_uhop.F... Compiling pme_init.F... Compiling pme_fft.F... @@ -88004,78 +88040,6 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/space' Compiling sp_init.F... Compiling sp_main.F... -sp_main.F:3870:15: - - 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) - | 2 -...... - 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:3397:7: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3397:23: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3254:51: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3254:69: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:2895:7: - - 2880 | + isga(ndxda+1),msa) - | 2 -...... - 2895 | + xs(ndxda+1,1),msa) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:2187:7: - - 2180 | + iwl(indexw,1),mwm,handle_iw) - | 2 -...... - 2187 | + xw(indexw,1,1),mwm,handle_w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:706:43: - - 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) - | 2 -...... - 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:1986:26: - - 1986 | call ga_igop(msp_23,nfold,1,'+') - | 1 -...... - 3585 | call ga_igop(msp_14,nlst,2*npp,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:4070:54: 4057 | call ga_put(ga_ip,ilp,ihp,jlp,jhp,ipl,mbox) @@ -88131,6 +88095,22 @@ 2948 | call ga_igop(msp_09,ltemp,mdim*mbb2,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +sp_main.F:3870:15: + + 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) + | 2 +...... + 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:3397:7: + + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) + | 2 +...... + 3397 | + iwz(indexw),mwm,1,handle_iw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). sp_init.F:1871:38: 1871 | if(np.gt.1) call ga_igop(msp_20,mbbl,1,'max') @@ -88139,6 +88119,38 @@ 2948 | call ga_igop(msp_09,ltemp,mdim*mbb2,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +sp_main.F:3397:23: + + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) + | 2 +...... + 3397 | + iwz(indexw),mwm,1,handle_iw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3254:51: + + 3249 | + fw(nwmloc+1,1,1,1),mwm,one) + | 2 +...... + 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3254:69: + + 3249 | + fw(nwmloc+1,1,1,1),mwm,one) + | 2 +...... + 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:2895:7: + + 2880 | + isga(ndxda+1),msa) + | 2 +...... + 2895 | + xs(ndxda+1,1),msa) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). sp_init.F:455:38: 455 | if(np.gt.1) call ga_igop(msp_07,mbox,1,'max') @@ -88147,6 +88159,14 @@ 2948 | call ga_igop(msp_09,ltemp,mdim*mbb2,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +sp_main.F:2187:7: + + 2180 | + iwl(indexw,1),mwm,handle_iw) + | 2 +...... + 2187 | + xw(indexw,1,1),mwm,handle_w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). sp_init.F:126:28: 126 | call ga_brdcst(msp_02,nsm,ma_sizeof(mt_int,1,mt_byte),0) @@ -88155,6 +88175,14 @@ 4091 | call ga_brdcst(msp_12,ltemp,3*ma_sizeof(mt_int,1,mt_byte),0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +sp_main.F:706:43: + + 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) + | 2 +...... + 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). sp_init.F:2240:35: 2221 | call ga_acc(ga_w,il,ih,jl+6*mwa+3,jl+9*mwa+2,fw,mwm,one) @@ -88171,6 +88199,14 @@ 2240 | call ga_acc(ga_iwz,il,ih,1,1,iwz,mwm,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:1986:26: + + 1986 | call ga_igop(msp_23,nfold,1,'+') + | 1 +...... + 3585 | call ga_igop(msp_14,nlst,2*npp,'+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_main.F:2610:72: 2610 | lbbl(ibbl,10)=ipl(indx,5) @@ -88208,12 +88244,6 @@ Compiling drdy_synch.F... Compiling read_drdy_rtdb.F... Compiling rgener.F... -Compiling ratoms.F... -Compiling rstat.F... -Compiling rpath.F... -Compiling rgeom.F... -Compiling rgsad.F... -Compiling rphwrt.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -88222,6 +88252,12 @@ 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 ratoms.F... +Compiling rstat.F... +Compiling rpath.F... +Compiling rgeom.F... +Compiling rgsad.F... +Compiling rphwrt.F... Compiling drdy_sort.F... Compiling react.F... Compiling potset_nwchem.F... @@ -88232,15 +88268,24 @@ Compiling moiten.F... Compiling pot2.F... Compiling rotmat.F... -Compiling rotf.F... Compiling rotg.F... +Compiling rotf.F... Compiling restor.F... Compiling drdy_nwc_get.F... Compiling react2.F... Compiling saddle.F... Compiling setpth.F... Compiling diagf.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)). Compiling pmlqsp.F... +Compiling mxlneq.F... setpth.F:33:10: 33 | if (u0(ilrg,1)*dir .lt. 0.0d00) then @@ -88251,15 +88296,6 @@ 12 | Integer i,ierr,ilrg | ^ note: 'ilrg' was declared here -Compiling mxlneq.F... -drdy_nwc_get.F:24:55: - - 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) - | 2 -...... - 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling pmclqa.F... Compiling path.F... Compiling path2.F... @@ -88268,10 +88304,6 @@ Compiling pmlqa.F... Compiling dsdt.F... Compiling rsp.F... -Compiling pmcube.F... -Compiling fdiag.F... -Compiling potsp.F... -Compiling projct.F... pmlqa.F:89:72: 89 | t = t - (dels-s)*delt/(slast-s) @@ -88282,10 +88314,24 @@ 25 | Double Precision arg,delt,ft,ftlast,s,slast,sum,t,ts,xnorm | ^ note: 'slast' was declared here +Compiling pmcube.F... +Compiling fdiag.F... +Compiling potsp.F... +Compiling projct.F... Compiling pythag.F... Compiling getstr.F... Compiling io.F... Compiling sumout.F... +rsp.F:311:16: + + 311 | IF (E2(M) .LE. C) GO TO 120 + | ^ +Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] +rsp.F:308:10: + + 308 | C = B * B + | ^ +note: 'c' was declared here Compiling wfiles.F... Compiling nwc_gen.F... nwc_gen.F:78:59: @@ -88304,16 +88350,6 @@ 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) -rsp.F:311:16: - - 311 | IF (E2(M) .LE. C) GO TO 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -rsp.F:308:10: - - 308 | C = B * B - | ^ -note: 'c' was declared here make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-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 @@ -88410,10 +88446,18 @@ Compiling qmmm_lbfgsb.F... Compiling qmmm_utils.F... Compiling task_qmmm_energy.F... -Compiling qmmm_check_forces.F... Compiling qmmm_main.F... +Compiling qmmm_check_forces.F... Compiling qmmm_bq.F... Compiling qmmm_esp.F... +qmmm_main.F:72:54: + + 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). qmmm_lbfgsb.F:112:56: 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) @@ -88427,14 +88471,6 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -qmmm_main.F:72:54: - - 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -88464,7 +88500,6 @@ 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmmm_cons.F... qmmm_check_forces.F:100:56: 47 | > mt_int,1,nregion)) @@ -88473,6 +88508,8 @@ 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmmm_cons.F... +Compiling qmmm_geom.F... task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -88497,11 +88534,26 @@ 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmmm_geom.F... Compiling qmmm_bq_data.F... Compiling task_qmmm_optimize.F... Compiling task_qmmm_dynamics.F... Compiling qmmm_output.F... +task_qmmm_energy.F:1051:32: + + 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) + | 2 +...... + 1051 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_energy.F:604:54: + + 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 1 +...... + 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmmm_esp.F:182:36: 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) @@ -88519,22 +88571,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling mm_utils.F... -task_qmmm_energy.F:1051:32: - - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) - | 2 -...... - 1051 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_energy.F:604:54: - - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 -...... - 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) @@ -88564,7 +88600,6 @@ 152 | logical status | ^ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -Compiling qmmm_input.F... qmmm_esp.F:316:19: 316 | if(ofile.and.ga_nodeid().eq.0) then @@ -88575,27 +88610,31 @@ 272 | logical ofile | ^ note: 'ofile' was declared here -qmmm_input.F:550:44: +Compiling qmmm_input.F... +task_qmmm_optimize.F:173:32: - 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) - | 1 + 166 | > mt_dbl,1,etol)) + | 2 ...... - 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmmm_input.F:627:28: + 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: - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 + 166 | > mt_dbl,1,etol)) + | 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: + 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: - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) + 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) + | 1 +...... + 767 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_cons.F:230:28: 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) @@ -88604,15 +88643,6 @@ 230 | + mt_int,nr,int_mb(i_ires))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling qmmm_pes.F... -task_qmmm_optimize.F:173:32: - - 166 | > mt_dbl,1,etol)) - | 2 -...... - 173 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -88626,27 +88656,11 @@ 66 | call errquit(pname,"unknown option for charge expand",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) -task_qmmm_optimize.F:687:28: - - 166 | > mt_dbl,1,etol)) - | 2 -...... - 687 | + 2,rb)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) 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_optimize.F:608:58: - - 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 -...... - 767 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -88662,16 +88676,6 @@ 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_esp.F:436:19: - - 436 | if(ofile.and.ga_nodeid().eq.0) then - | ^ -Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:388:19: - - 388 | logical ofile - | ^ -note: 'ofile' was declared here qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -88687,6 +88691,7 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmmm_pes.F... qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -88802,15 +88807,37 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_pes.F:112:28: +qmmm_input.F:550:44: - 104 | + 1,ncycles)) - | 2 + 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) + | 1 ...... - 112 | + 2,rb)) + 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 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmmm_property.F... +...... + 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_esp.F:436:19: + + 436 | if(ofile.and.ga_nodeid().eq.0) then + | ^ +Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_esp.F:388:19: + + 388 | logical ofile + | ^ +note: 'ofile' was declared here qmmm_cons.F:385:72: 385 | log_mb(i_maps+i-1) = flag @@ -88821,13 +88848,6 @@ 338 | logical flag | ^ note: 'flag' was declared here -qmmm_pes.F:24:21: - - 24 | logical status - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -Compiling task_qmmm_fep.F... -Compiling task_qmmm_abc.F... task_qmmm_energy.F:1671:72: 1671 | if(nregion.eq.0) return @@ -88843,6 +88863,7 @@ 654 | logical status | ^ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +Compiling qmmm_property.F... qmmm_geom.F:703:28: 703 | > 0, @@ -88877,6 +88898,15 @@ 1085 | + call errquit('qmmm: Failed to print geometry',0) | 1 Warning: Missing actual argument for argument '_formal_4' at (1) +qmmm_pes.F:112:28: + + 104 | + 1,ncycles)) + | 2 +...... + 112 | + 2,rb)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling task_qmmm_fep.F... task_qmmm_optimize.F:422:72: 422 | return @@ -88887,6 +88917,22 @@ 365 | logical status | ^ note: 'status' was declared here +qmmm_pes.F:24:21: + + 24 | logical status + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +Compiling task_qmmm_abc.F... +task_qmmm_energy.F:1420:72: + + 1420 | if(nregion.eq.0) return + | ^ +Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_energy.F:1273:6: + + 1273 | function task_qmmm_energy_pes0(irtdb) + | ^ +note: '__result_task_qmmm_energy_pes' was declared here task_qmmm_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) @@ -88919,16 +88965,6 @@ 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_energy.F:1420:72: - - 1420 | if(nregion.eq.0) return - | ^ -Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_energy.F:1273:6: - - 1273 | function task_qmmm_energy_pes0(irtdb) - | ^ -note: '__result_task_qmmm_energy_pes' was declared here task_qmmm_abc.F:355:34: 250 | > mt_dbl,1,eref)) then @@ -89071,16 +89107,6 @@ 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling qmd_write_trj.F... -Compiling qmd_write_rst.F... -qmd_main.F:109:52: - - 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) - | 2 - 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) - 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) qmd_driver.F:135:55: 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) @@ -89089,15 +89115,7 @@ 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling qmd_ran1.F... -qmd_init.F:86:55: - - 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling qmd_write_trj.F... qmd_input.F:67:55: 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) @@ -89106,7 +89124,6 @@ 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)). -Compiling qmd_gasdev.F... qmd_input.F:406:52: 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then @@ -89115,7 +89132,26 @@ 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmd_write_rst.F... +Compiling qmd_ran1.F... +Compiling qmd_gasdev.F... Compiling qmd_randomize.F... +qmd_init.F:86:55: + + 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmd_main.F:109:52: + + 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) + | 2 + 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) + 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling qmd_nucl_pos.F... Compiling qmd_nucl_vel.F... Compiling qmd_read_rst.F... @@ -89128,8 +89164,8 @@ Compiling qmd_coup.F... Compiling qmd_move_civecs.F... Compiling qmd_elec_prop.F... -Compiling qmd_tddft_enmo.F... Compiling qmd_tdks_enmo.F... +Compiling qmd_tddft_enmo.F... Compiling qmd_namd_init.F... Compiling qmd_namd_input.F... Compiling qmd_set_den.F... @@ -89149,14 +89185,7 @@ 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)) - | 2 -...... - 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling qmd_coords_vels.F... qmd_namd_input.F:46:52: 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -89165,6 +89194,14 @@ 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmd_namd_init.F:72:49: + + 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 +...... + 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmd_tddft_enmo.F:70:50: 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) @@ -89173,7 +89210,6 @@ 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)). -Compiling qmd_coords_vels.F... Compiling qmd_civecs_read.F... Compiling qmd_property.F... Compiling qmd_ext.F... @@ -89192,13 +89228,6 @@ Compiling et_calc_fmo.F... Compiling et_fmo_util.F... Compiling et_input.F... -Compiling et_det.F... -Compiling et_2e.F... -Compiling et_movecs_read.F... -Compiling et_vectors_inp.F... -Compiling et_fock.F... -Compiling et_dens_prod.F... -Compiling et_omega2_mult.F... et_input.F:51:60: 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) @@ -89207,14 +89236,8 @@ 51 | if (.not. rtdb_put(rtdb,'et:method_2e', MT_INT, 1, method_2e)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -et_movecs_read.F:106:43: - - 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status - | 2 -...... - 106 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob_nbf, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling et_det.F... +Compiling et_2e.F... et_calc.F:632:53: 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then @@ -89223,6 +89246,19 @@ 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling et_movecs_read.F... +Compiling et_vectors_inp.F... +Compiling et_fock.F... +Compiling et_dens_prod.F... +Compiling et_omega2_mult.F... +et_movecs_read.F:106:43: + + 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status + | 2 +...... + 106 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob_nbf, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/etrans' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libetrans.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libetrans.a et_calc.o et_calc_fmo.o et_fmo_util.o et_input.o et_det.o et_2e.o et_movecs_read.o et_vectors_inp.o et_fock.o et_dens_prod.o et_omega2_mult.o @@ -89238,10 +89274,10 @@ Compiling tce_init.F... Compiling tce_energy.F... Compiling tce_energy_fragment.F... -Making all in include make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +Making all in include (standard_in) 1: syntax error +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' tce_energy_fragment.F:70:56: 60 | if (.not.rtdb_get(rtdb,'fragment:dipole',mt_log,1,dipole)) @@ -89472,7 +89508,6 @@ Compiling dratoga.F... Compiling gatodra.F... Compiling gatoeaf.F... -Compiling get_block.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -89481,7 +89516,6 @@ 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling put_block.F... deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -89492,15 +89526,17 @@ 22 | integer i,j | ^ note: 'j' was declared here +Compiling get_block.F... +Compiling put_block.F... Compiling add_block.F... Compiling tce_tidy.F... -Compiling sf_test.F... -Compiling hbar.F... get_block.F:21:17: 21 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling sf_test.F... +Compiling hbar.F... put_block.F:64:72: 64 | filename = filenames(j) @@ -89513,14 +89549,14 @@ note: 'j' was declared here Compiling tce_mo2e.F... Compiling tce_mo1e_offset.F... -Compiling tce_mo2e_offset.F... -Compiling tce_e_offset.F... -Compiling tce_guess_t1.F... add_block.F:29:17: 29 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_mo2e_offset.F... +Compiling tce_e_offset.F... +Compiling tce_guess_t1.F... Compiling tce_guess_t2.F... Compiling tce_zero.F... Compiling tce_print_x1.F... @@ -89531,14 +89567,6 @@ Compiling tce_residual_t4.F... Compiling ma_pack.F... Compiling sf_print.F... -Compiling ma_print_compact.F... -Compiling ma_scale.F... -Compiling copyfile.F... -Compiling ddotfile.F... -Compiling daxfile.F... -Compiling daxpyfile.F... -Compiling dscalfile.F... -Compiling tce_aod1.F... tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a @@ -89549,13 +89577,17 @@ 68 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +Compiling ma_print_compact.F... +Compiling ma_scale.F... +Compiling copyfile.F... +Compiling ddotfile.F... +Compiling daxfile.F... +Compiling daxpyfile.F... +Compiling dscalfile.F... +Compiling tce_aod1.F... Compiling tce_nud1.F... Compiling tce_mod1.F... Compiling tce_mod1_offset.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' -Making all in diis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... Compiling tce_mod1_offset_new.F... @@ -89593,8 +89625,6 @@ 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... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -89603,6 +89633,8 @@ 58 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_ao2e_cholesky.F... +Compiling tce_ao2e_cholesky_2d.F... Compiling tce_ao2e_cholesky_4d.F... Compiling e2_offset_2_offset.F... Compiling get_block_ind.F... @@ -89614,9 +89646,7 @@ Compiling atpart_nalength.F... Compiling tce_mo2e_zones_4a_disk_ga.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling tce_mo2e_zones_4a_disk_2s_new.F... -Compiling tce_restart.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -89677,6 +89707,8 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here +Compiling tce_restart.F... +Compiling tce_restart_triples.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -89727,7 +89759,6 @@ 21 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling tce_restart_triples.F... get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -89838,51 +89869,44 @@ 471 | INTEGER size_last | ^ note: 'size_last' was declared here -tce_mo2e_zones_4a_disk_ga.F:574:72: +Compiling tce_restart_quadruples.F... +tce_mo2e_zones_4a_disk_ga_chop.F:580:72: - 574 | key_end(i)=ibuba + 580 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga.F:78:34: +tce_mo2e_zones_4a_disk_ga_chop.F:84:34: - 78 | integer imaxp12,istart,ibuba,sumx + 84 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_restart_quadruples.F... -Compiling tce_dens_hh_offset.F... -tce_mo2e_zones_4a_disk_ga_chop.F:580:72: +tce_mo2e_zones_4a_disk_ga.F:574:72: - 580 | key_end(i)=ibuba + 574 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop.F:84:34: +tce_mo2e_zones_4a_disk_ga.F:78:34: - 84 | integer imaxp12,istart,ibuba,sumx + 78 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_dens_hh_offset.F... Compiling tce_dens_hp_offset.F... -Compiling tce_diis.F... Compiling tce_dens_pp_offset.F... Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... Compiling get_mo_rdm_hp.F... Compiling get_mo_rdm_ph.F... Compiling get_mo_rdm_pp.F... -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... Compiling ao_rdm_write.F... Compiling tce_prop_start.F... -Compiling tce_diis_tidy.F... Compiling tce_property.F... -Compiling tce_jacobi_t1.F... Compiling tce_diagnose_t1.F... Compiling tce_fourindex_driver.F... Compiling tce_fock_create.F... Compiling tce_multipole_create.F... Compiling tce_reference_check.F... -Compiling tce_jacobi_t2.F... Compiling tce_fourindex_cleanup.F... -Compiling tce_fock_destroy.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -89891,6 +89915,11 @@ 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)). +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +Compiling tce_fock_destroy.F... Compiling tce_multipole_destroy.F... Compiling tce_create_t1.F... Compiling tce_create_t2.F... @@ -89902,13 +89931,11 @@ Compiling tce_create_x4.F... Compiling tce_create_y1.F... Compiling tce_create_y2.F... -Compiling tce_jacobi_t3.F... Compiling tce_create_y3.F... Compiling tce_create_y4.F... Compiling tce_clone_x1.F... Compiling tce_clone_x2.F... Compiling tce_clone_x3.F... -Compiling tce_jacobi_t4.F... Compiling tce_clone_x4.F... Compiling tce_clone_y1.F... Compiling tce_clone_y2.F... @@ -89919,35 +89946,27 @@ Compiling tce_t3_offset_new.F... Compiling tce_t4_offset_new.F... Compiling tce_x1_offset_new.F... -Compiling tce_jacobi_l1.F... Compiling tce_x2_offset_new.F... Compiling tce_x3_offset_new.F... Compiling tce_x4_offset_new.F... Compiling tce_y1_offset_new.F... Compiling tce_y2_offset_new.F... -Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l3.F... Compiling tce_y3_offset_new.F... Compiling tce_y4_offset_new.F... -Compiling tce_jacobi_l4.F... Compiling tce_ccsd_driver.F... Compiling tce_ccsdt_driver.F... Compiling tce_ccsdtq_driver.F... -Compiling tce_jacobi_x1.F... Compiling tce_ccsd_perturbative.F... Compiling tce_ccsd_lambda_perturbative.F... Compiling tce_ccsd_lambda_driver.F... -Compiling tce_jacobi_x2.F... Compiling tce_ccsdt_lambda_driver.F... Compiling tce_ccsdtq_lambda_driver.F... -Compiling tce_jacobi_x3.F... Compiling tce_ccsd_response_driver.F... Compiling tce_ccsdt_response_driver.F... Compiling tce_ccsdtq_response_driver.F... Compiling tce_ccsd_symm_polar.F... Compiling tce_ccsdt_symm_polar.F... Compiling tce_ccsdtq_symm_polar.F... -Compiling tce_jacobi_x4.F... Compiling tce_ccsd_lambda_response_driver.F... Compiling tce_ccsd_asym_polar.F... Compiling tce_ccsd_hyperpolar.F... @@ -89957,8 +89976,9 @@ Compiling tce_init_new.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... -Compiling tce_jacobi_y1.F... -Compiling tce_jacobi_y2.F... +Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... +Compiling tce_ao2e_disk.F... +Compiling tce_mo2e_disk.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -89967,7 +89987,6 @@ 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -90008,11 +90027,11 @@ 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) -Compiling tce_jacobi_y3.F... -Compiling tce_ao2e_disk.F... -Compiling tce_jacobi_y4.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_mo2e_disk.F... +Compiling tce_mo2e_disk_2eorb.F... +Compiling tce_mo2e_incore_2eorb.F... +Compiling tce_mo2e_incore_2eorb_split.F... +Compiling tce_mo2e_hybrid_2eorb_split.F... +Compiling tce_mo2e_offset_intorb_hybrid.F... tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a @@ -90023,6 +90042,7 @@ 387 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +Compiling tce_mo2e_2emet3.F... tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -90033,11 +90053,7 @@ 42 | logical rohf | ^ note: 'rohf' was declared here -Compiling tce_jacobi_x3a.F... -Compiling tce_mo2e_disk_2eorb.F... -Compiling t2_2_y2.F... -Compiling tce_mo2e_incore_2eorb.F... -Compiling tce_mo2e_incore_2eorb_split.F... +Compiling tce_mo2e_2emet3_n5.F... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -90048,12 +90064,6 @@ 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling tce_mo2e_hybrid_2eorb_split.F... -Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling tce_mo2e_2emet3.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -Compiling tce_mo2e_2emet3_n5.F... tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -90064,12 +90074,16 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_mo2e_2emet4.F... tce_mo2e_2emet3_n5.F:602:72: 602 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet3_n5.F:76:34: + + 76 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -90090,11 +90104,6 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -tce_mo2e_2emet3_n5.F:76:34: - - 76 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: 261 | if(size_4af.le.size_max2) then @@ -90115,26 +90124,8 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here +Compiling tce_mo2e_2emet4.F... Compiling tce_mo2e_2emet4_n5.F... -Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o -ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a -echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -Making all in diis2 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' -tce_mo2e_2emet4.F:578:72: - - 578 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4.F:82:34: - - 82 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then @@ -90155,6 +90146,16 @@ 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here +tce_mo2e_2emet4.F:578:72: + + 578 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet4.F:82:34: + + 82 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here tce_mo2e_2emet4_n5.F:578:72: 578 | key_end(i)=ibuba @@ -90166,7 +90167,6 @@ | ^ note: 'ibuba' was declared here Compiling get_hash_block_ma.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' Compiling ccsd_energy_loc.F... Compiling cc2_energy.F... Compiling ccsd_lambda.F... @@ -90183,10 +90183,11 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^ note: 'maxwrk' was declared here -Compiling tce_diis2.F... Compiling tce_schmidt.F... Compiling tensor_read_write.F... Compiling tce_diis_act.F... +Compiling tce_mo2e_zones_4a_disk_ga_act.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -90203,21 +90204,14 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... Compiling tce_t2a_offset.F... Compiling tce_x2a_offset.F... Compiling new_ga4ind_N5.F... Compiling new4ind_N5_osu.F... Compiling tce_mo2e_zones_4a_disk_ga_N5.F... -Compiling tce_jacobi_tr1.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... -Compiling tce_jacobi_tr2.F... -new_ga4ind_N5.F:2049:39: - - 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, - | 1 -Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) +Compiling tce_eom_xguess.F... +Compiling tce_eom_yguess.F... tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -90228,7 +90222,11 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_eom_xguess.F... +new_ga4ind_N5.F:2049:39: + + 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, + | 1 +Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: 753 | key_end(i)=ibuba @@ -90239,14 +90237,8 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_eom_yguess.F... -Compiling tce_jacobi_tr3.F... Compiling ma_transpose.F... -Compiling tce_jacobi_tr4.F... -Compiling tce_jacobi_lr1.F... -Compiling tce_jacobi_lr2.F... -Compiling tce_jacobi_lr3.F... -Compiling tce_jacobi_lr4.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: 738 | key_end(i)=ibuba @@ -90267,6 +90259,51 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_diis.F... +Compiling tce_diis_init.F... +Compiling tce_diis_switch.F... +Compiling tce_diis_tidy.F... +Compiling tce_jacobi_t1.F... +Compiling tce_jacobi_t2.F... +Compiling tce_jacobi_t3.F... +Compiling tce_jacobi_t4.F... +Compiling tce_jacobi_l1.F... +Compiling tce_jacobi_l2.F... +Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_y1.F... +Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_y3.F... +Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_t3a.F... +Compiling tce_jacobi_x3a.F... +Compiling t2_2_y2.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' +Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o +ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a +echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a +/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +Making all in diis2 +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' +Compiling tce_diis2.F... +Compiling tce_jacobi_tr1.F... +Compiling tce_jacobi_tr2.F... +Compiling tce_jacobi_tr3.F... +Compiling tce_jacobi_tr4.F... +Compiling tce_jacobi_lr1.F... +Compiling tce_jacobi_lr2.F... +Compiling tce_jacobi_lr3.F... +Compiling tce_jacobi_lr4.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -90277,7 +90314,6 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' Making all in gradients make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/gradients' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/gradients' Compiling tce_gradient.F... Compiling ccsd_energy.F... @@ -90289,9 +90325,6 @@ Compiling ccsd_1pdm_ph_mo.F... Compiling ccsd_2pdm_hhhh_mo.F... Compiling ccsd_2pdm_hhhp_mo.F... -Compiling ccsd_2pdm_hhpp_mo.F... -Compiling ccsd_2pdm_hphh_mo.F... -Compiling ccsd_2pdm_hphp_mo.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -90308,6 +90341,9 @@ 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_2pdm_hhpp_mo.F... +Compiling ccsd_2pdm_hphh_mo.F... +Compiling ccsd_2pdm_hphp_mo.F... Compiling ccsd_2pdm_hppp_mo.F... Compiling ccsd_2pdm_pphh_mo.F... Compiling ccsd_2pdm_pphp_mo.F... @@ -90416,7 +90452,6 @@ Compiling eomccsd_left.F... Compiling eomccsd_gradients.F... Compiling eomccsd_1pdm_hh_mo.F... -Compiling eomccsd_1pdm_pp_mo.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -90425,6 +90460,7 @@ 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_eomccsd_1prdm.F... Compiling eomccsd_2pdm_hhhh_mo.F... Compiling eomccsd_2pdm_hhhp_mo.F... @@ -90594,6 +90630,7 @@ 36 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling ccsdt2_q_left.F... ccsdt2_q.F:77:72: 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -90614,7 +90651,7 @@ 33 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling ccsdt2_q_left.F... +Compiling ccsdt2_q_right.F... ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -90625,7 +90662,6 @@ 43 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling ccsdt2_q_right.F... Compiling cr_ccsd_t_D.F... Compiling cr_ccsd_t_E.F... Compiling cr_ccsd_t_N.F... @@ -90649,11 +90685,13 @@ 87 | 1 size_table,dbl_mb(k_triples_table))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_t_6dts.F... cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right_3' is used uninitialized [-Wuninitialized] +Compiling ccsd_t_singles_l_6dts.F... cr_qcisd_t.F:221:23: 221 | integer k_right_3,l_right_3 @@ -90669,8 +90707,6 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here -Compiling ccsd_t_6dts.F... -Compiling ccsd_t_singles_l_6dts.F... Compiling ccsd_t_doubles_l_6dts.F... Compiling ccsd_t_dts_kernels_omp.F... Compiling ccsd_t_transpose.F... @@ -90976,16 +91012,6 @@ Compiling c2vt1_s.F... Compiling emb1.F... Compiling emb2.F... -emb2.F:295:72: - - 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:82:22: - - 82 | integer k_right1,l_right1 !r0*M3(T1,T2) - | ^ -note: 'k_right1' declared here emb1.F:288:72: 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -90996,24 +91022,74 @@ 80 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here -emb2.F:308:72: +emb1.F:303:72: - 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) + 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb2.F:83:22: +emb1.F:81:22: - 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here -emb1.F:303:72: +emb1.F:312:72: - 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_den' is used uninitialized [-Wuninitialized] +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] +emb2.F:82:22: + + 82 | integer k_right1,l_right1 !r0*M3(T1,T2) + | ^ +note: 'k_right1' declared here +emb2.F:308:72: + + 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb1.F:81:22: +emb2.F:83:22: - 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here emb2.F:317:72: @@ -91026,76 +91102,36 @@ 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) - | ^ -Warning: 'k_den' is used uninitialized [-Wuninitialized] 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:79:19: - - 79 | integer k_den,l_den - | ^ -note: 'k_den' declared here emb2.F:92:20: 92 | integer k_den0,l_den0 | ^ note: 'k_den0' 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] 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:89:20: - - 89 | integer k_den0,l_den0 - | ^ -note: 'k_den0' declared here emb2.F:129:20: 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' 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:341:72: 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb1.F:126:20: - - 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe - | ^ -note: 'k_c2vs' declared here emb2.F:131:25: 131 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here -emb1.F:336:72: - - 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -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-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 @@ -91337,42 +91373,42 @@ Compiling cr_eomccsd_tasim.F... Compiling cr_eomt_simac.F... Compiling ccsd_t_d_act.F... -cr_eomccsd_t_act.F:253:72: +cr_eomccsd_tasim.F:261:72: - 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_act.F:84:21: +cr_eomccsd_tasim.F:84:21: 84 | integer k_right,l_right | ^ note: 'k_right' declared here -cr_eomccsd_t_act.F:267:72: +cr_eomccsd_tasim.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_act.F:86:20: +cr_eomccsd_tasim.F:86:20: 86 | integer k_left,l_left | ^ note: 'k_left' declared here -cr_eomccsd_tasim.F:261:72: +cr_eomccsd_t_act.F:253:72: - 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_tasim.F:84:21: +cr_eomccsd_t_act.F:84:21: 84 | integer k_right,l_right | ^ note: 'k_right' declared here -cr_eomccsd_tasim.F:267:72: +cr_eomccsd_t_act.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_tasim.F:86:20: +cr_eomccsd_t_act.F:86:20: 86 | integer k_left,l_left | ^ @@ -91432,9 +91468,9 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ucc4' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ucc4' Compiling ucc4_e_new.F... +Compiling ucc4_t1_new.F... Compiling ucc4_t2.F... Compiling ucc4_t2_t2_v_t.F... -Compiling ucc4_t1_new.F... Compiling ucc4_t3.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ucc4' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ucc4' @@ -92598,8 +92634,8 @@ Compiling offset_alpha_2_5_2_1.F... Compiling offset_alpha_2_5_3_1.F... Compiling offset_alpha_2_5_4_1.F... -Compiling offset_alpha_2_5_5_1.F... Compiling offset_alpha_2_5_4_2_1.F... +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_8_1.F... @@ -92747,7 +92783,6 @@ 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_sublock.c... tce_subnxtask.F:85:72: 85 | end @@ -92758,8 +92793,10 @@ 1 | integer function nxtasksub(nproc,ichunk,p_handle) | ^ note: '__result_nxtasksub' was declared here +Compiling tce_mrcc_sublock.c... Compiling eaf_mrcc.F... Compiling tce_t3ac_offset.F... +Compiling tce_t4ac_offset.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -92781,7 +92818,6 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling tce_t4ac_offset.F... Compiling tce_mrcc_refs_sym.F... Compiling tce_mrcc_force_orben.F... Compiling tce_mrcc_diis_init.F... @@ -92813,7 +92849,6 @@ Compiling tce_mrcc_c1.F... Compiling tce_mrcc_c1_offset.F... Compiling tce_mrcc_c2.F... -Compiling tce_mrcc_c2_offset.F... tce_mrcc_tile.F:671:72: 671 | oatiles(1)=nblocks_a @@ -92824,6 +92859,7 @@ 45 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +Compiling tce_mrcc_c2_offset.F... Compiling tce_mrcc_mul_1.F... Compiling tce_mrcc_mul_2.F... Compiling tce_mrcc_diis_save.F... @@ -92866,14 +92902,6 @@ Making all in ccsd make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' -Compiling mr_ccsd_e.F... -Compiling mr_ccsd_t1.F... -Compiling mr_ccsd_t2.F... -Compiling mr_ccsd_dcl.F... -Compiling T2_C2_1.F... -Compiling T2_C2.F... -Compiling T2_pg_C2_1.F... -Compiling T2_pg_C2.F... tce_mrcc_heff.F:1621:28: 1621 | IF ((nxt.eq.count).or.(.not.limprovet)) THEN @@ -92884,6 +92912,14 @@ 1506 | INTEGER count | ^ note: 'count' was declared here +Compiling mr_ccsd_e.F... +Compiling mr_ccsd_t1.F... +Compiling mr_ccsd_t2.F... +Compiling mr_ccsd_dcl.F... +Compiling T2_C2_1.F... +Compiling T2_C2.F... +Compiling T2_pg_C2_1.F... +Compiling T2_pg_C2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' @@ -93189,22 +93225,6 @@ 297 | integer i_i, i_j | ^ note: 'i_j' was declared here -mm_data.F:574:51: - - 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) - | 1 -...... - 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mm_data.F:418:29: - - 289 | call ga_brdcst(msg_smd,e, - | 2 -...... - 418 | call ga_brdcst(msg_smd,g, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) mm_link.F:487:72: 487 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale @@ -93255,6 +93275,22 @@ 1226 | integer i1, i2, i3 | ^ note: 'i3' was declared here +mm_data.F:574:51: + + 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) + | 1 +...... + 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +mm_data.F:418:29: + + 289 | call ga_brdcst(msg_smd,e, + | 2 +...... + 418 | call ga_brdcst(msg_smd,g, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) mm_link.F:828:72: 828 | rh = rq - (rq-rl)*a @@ -93553,14 +93589,6 @@ 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dimpar_input.F:265:38: - - 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) - | 2 -...... - 265 | $ mt_int, 1, iexp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmr_complex.F:215:41: 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) @@ -93641,6 +93669,14 @@ 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +dimpar_input.F:265:38: + + 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) + | 2 +...... + 265 | $ mt_int, 1, iexp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling t2.F... Compiling pphilo.F... Compiling dimqm_fldpot.F... @@ -93651,7 +93687,6 @@ Compiling dimqm_Dens2Dipoles.F... Compiling dimqm_indDipoles.F... Compiling dimqm_printAtoms.F... -Compiling dimqm_addop.F... dimqm_printAtomicDipoles.F:63:23: 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) @@ -93660,6 +93695,9 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). +Compiling dimqm_addop.F... +Compiling dimqm_lclfld.F... +Compiling seeded_qmr_real.F... dimqm_printAtoms.F:39:59: 37 | $ elements)) @@ -93668,12 +93706,8 @@ 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). -Compiling dimqm_lclfld.F... -Compiling seeded_qmr_real.F... Compiling qmr_seed_real.F... Compiling seeded_qmr_real_augment.F... -Compiling dimqm_tidy.F... -Compiling qmr_seed_complex.F... dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -93682,6 +93716,7 @@ 294 | if(.not.rtdb_get(dimqm_rtdb,'dimpar:coords', mt_dbl, i3, dimxyz)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling dimqm_tidy.F... dimqm_addop.F:333:48: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -93730,14 +93765,9 @@ 599 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -qmr_seed_real.F:188:37: - - 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) - | 2 -...... - 188 | $ mt_dbl, 1,sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmr_seed_complex.F... +Compiling seeded_qmr_complex.F... +Compiling dimqm_broadcast.F... seeded_qmr_real.F:121:38: 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) @@ -93754,6 +93784,14 @@ 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +qmr_seed_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:342:49: 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) @@ -93762,8 +93800,6 @@ 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling seeded_qmr_complex.F... -Compiling dimqm_broadcast.F... dimqm_lclfld.F:199:21: 81 | call ga_zero(g_dipel_i) @@ -93772,6 +93808,7 @@ 199 | call ga_zero(g_dim_r) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling CubicSpline.F... qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -93788,10 +93825,16 @@ 263 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling CubicSpline.F... Compiling dim_fock_xc.F... Compiling dim_getv.F... -Compiling dim_tabcd.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)). seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -93815,14 +93858,7 @@ 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -dimqm_broadcast.F:33:32: - - 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) - | 2 -...... - 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling dim_tabcd.F... Compiling dim_eval_fnl.F... dim_getv.F:107:72: @@ -94052,21 +94088,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling gw_cdgw_graph.F... -gw_cdgw_newton.F:87:28: - - 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 87 | call ga_brdcst(1038,clusters, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_cdgw_newton.F:173:32: - - 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 173 | call ga_brdcst(1038,lvars,2*logs,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). gw_init.F:83:56: 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) @@ -94083,9 +94104,23 @@ 325 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +gw_cdgw_newton.F:87:28: + + 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 + 87 | call ga_brdcst(1038,clusters, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +gw_cdgw_newton.F:173:32: + + 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 +...... + 173 | call ga_brdcst(1038,lvars,2*logs,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling gw_analytic.F... Compiling gw_analytic_newton.F... -Compiling gw_analytic_graph.F... gw_cdgw_graph.F:200:32: 182 | call ga_brdcst(1038,lvars,2*logs,0) @@ -94094,6 +94129,7 @@ 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling gw_analytic_graph.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/gwmol' gw_analytic_newton.F:104:28: @@ -94145,8 +94181,8 @@ Compiling gw_analytic_sigmac.F... Compiling gw_analytic_addrpa.F... Compiling gw_analytic_ovscale.F... -Compiling gw_analytic_scalxpy.F... Compiling gw_analytic_rpa.F... +Compiling gw_analytic_scalxpy.F... Compiling gw_analytic_sigmac_graph.F... Compiling gw_minres.F... Compiling gw_cdgw_buildrn_graph.F... @@ -94272,19 +94308,19 @@ Compiling ysyev.F... Compiling ysyevd.F... Compiling yger.F... -Compiling yrot.F... Compiling ylaset.F... +Compiling yrot.F... Compiling yswap.F... Compiling ygebak.F... Compiling ygebal.F... -Compiling ylacpy.F... Compiling ynrm2.F... -Compiling ylange.F... +Compiling ylacpy.F... Compiling ylascl.F... +Compiling ylange.F... Compiling ytrevc.F... Compiling yhseqr.F... -Compiling ygehrd.F... Compiling yorghr.F... +Compiling ygehrd.F... Compiling ysterf.F... Compiling ylarnv.F... Compiling ylagtf.F... @@ -94304,8 +94340,8 @@ Compiling ygetrf.F... Compiling ygetri.F... Compiling ygetrs.F... -Compiling jscal.F... Compiling ifily.F... +Compiling jscal.F... Compiling jaxpy.F... Compiling jgemm.F... Compiling jheev.F... @@ -94323,8 +94359,8 @@ Compiling ysytrs.F... Compiling ysymm.F... Compiling ysymv.F... -Compiling ytrmm.F... Compiling ysyr2k.F... +Compiling ytrmm.F... Compiling ytrtri.F... Compiling jlacp2.F... Compiling ysyrk.F... @@ -97963,7 +97999,7 @@ 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.1448322 +Could not open file: tce_mrcc_sublock.F.173190 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 @@ -98513,7 +98549,7 @@ running nwchem (/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! -[0] ARMCI Warning: Freed 1 leaked allocations + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge @@ -98553,7 +98589,7 @@ running nwchem (/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: MPI Datatypes are broken in RMA in many versions of Open-MPI! - R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, [0] ARMCI Warning: Freed 1 leaked allocations +[0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/mp2_scs_n2/mp2_scs_n2 @@ -98759,7 +98795,7 @@ copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX64/nwchem) with 1 processors - verifying output ... R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, [0] ARMCI Warning: Freed 1 leaked allocations + verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/ch5n_nbo/ch5n_nbo @@ -99107,10 +99143,10 @@ dh_builddeb dpkg-deb: building package 'nwchem' in '../nwchem_7.2.3-8_all.deb'. dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.2.3-8_arm64.deb'. -dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.2.3-8_arm64.deb'. -dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.3-8_arm64.deb'. dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.3-8_arm64.deb'. dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-8_all.deb'. +dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.2.3-8_arm64.deb'. +dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.3-8_arm64.deb'. dpkg-genbuildinfo --build=binary -O../nwchem_7.2.3-8_arm64.buildinfo dpkg-genchanges --build=binary -O../nwchem_7.2.3-8_arm64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -99118,12 +99154,14 @@ 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/1618180/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1618180/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/3132294 and its subdirectories -I: Current time: Fri Apr 18 16:17:11 -12 2025 -I: pbuilder-time-stamp: 1745036231 +I: removing directory /srv/workspace/pbuilder/1618180 and its subdirectories +I: Current time: Sat May 23 03:48:59 +14 2026 +I: pbuilder-time-stamp: 1779457739