From 4b0b1548634bb8771e09733f0fe89799f1e3f64b Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 23:14:16 -0700 Subject: [PATCH 01/25] pkg cleanup for runners --- travis/pkg_cleanup.sh | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) create mode 100755 travis/pkg_cleanup.sh diff --git a/travis/pkg_cleanup.sh b/travis/pkg_cleanup.sh new file mode 100755 index 0000000000..306b5b9a27 --- /dev/null +++ b/travis/pkg_cleanup.sh @@ -0,0 +1,21 @@ +#!/usr/bin/env bash +df -h +if [[ $(uname -s) == "Linux" ]]; then +ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2) +dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n +sudo apt-get purge -y azure-cli || true +sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox +sudo apt-get purge -y temurin-17-jdk temurin-11-jdk temurin-8-jdk +if [[ $ubuntu_ver == "20.04" ]]; then +sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev +sudo apt-get purge -y hhvm +sudo apt-get purge -y libgl1-mesa-dri +fi +if [[ $ubuntu_ver == "22.04" ]]; then +sudo apt-get purge -y llvm-13-dev llvm-14-dev llvm-15-dev +fi +sudo apt-get -y clean +sudo apt-get autoremove -y +dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n +df -h +fi From deb5167c9550bbea772b4e8740a97bda71da5725 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 23:14:38 -0700 Subject: [PATCH 02/25] check 64_to_32 conversion --- travis/check_64_to_32.sh | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) create mode 100755 travis/check_64_to_32.sh diff --git a/travis/check_64_to_32.sh b/travis/check_64_to_32.sh new file mode 100755 index 0000000000..5037d69d08 --- /dev/null +++ b/travis/check_64_to_32.sh @@ -0,0 +1,19 @@ +#!/usr/bin/env bash +cd src +make 64_to_32 CONVERT_ALL=y +make 32_to_64 +rm -f diff.out +git diff -U0 . >& diff.out +if [ $(wc -l diff.out | cut -d " " -f 1) != 0 ]; then + cat diff.out + echo "********** check_64_to_32 *********" + echo "********** found missing files ****" + echo "********** from USES_BLAS *********" + grep 'diff --git' diff.out | cut -d ' ' -f 4 | sed -e "s/b\/src/src/" + echo "***********************************" + exit 1 +else + echo "********** check_64_to_32 *********" + echo "********** found no missing files ****" + echo "********** from USES_BLAS *********" +fi From 7d8c8e756fef7b2e1ae7f3951f09c5467fdbbaf2 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 23:15:00 -0700 Subject: [PATCH 03/25] check 64_to_32 conversion action --- .github/workflows/check_64_to_32.yml | 37 ++++++++++++++++++++++++++++ 1 file changed, 37 insertions(+) create mode 100644 .github/workflows/check_64_to_32.yml diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml new file mode 100644 index 0000000000..27e2bcb260 --- /dev/null +++ b/.github/workflows/check_64_to_32.yml @@ -0,0 +1,37 @@ +name: check_64_to_32 + +on: + push: + paths-ignore: + - .gitlab-ci.yml + pull_request: + release: + schedule: + - cron: '0 0 * * SUN' + repository_dispatch: + types: [backend_automation] + workflow_dispatch: +jobs: + check: + if: | + github.event_name == 'schedule' || + (!contains(github.event.head_commit.message, 'ci skip')) + runs-on: ubuntu + steps: + - name: pkg cleanup + run: | + ./travis/pkg_cleanup.sh + shell: bash + - name: Checkout code + uses: actions/checkout@v4 + with: + show-progress: + fetch-depth: 200 + - name: check + run: | + ./travis/check_64_to_32.sh + + + + + From c8cbbfa62ce7e86436b66a874dad6dc84d7384d6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Wed, 25 Oct 2023 10:09:41 -0700 Subject: [PATCH 04/25] fix runs on [ci skip] --- .github/workflows/check_64_to_32.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml index 27e2bcb260..5c2ff9183a 100644 --- a/.github/workflows/check_64_to_32.yml +++ b/.github/workflows/check_64_to_32.yml @@ -16,7 +16,7 @@ jobs: if: | github.event_name == 'schedule' || (!contains(github.event.head_commit.message, 'ci skip')) - runs-on: ubuntu + runs-on: ubuntu-latest steps: - name: pkg cleanup run: | From f7141edc4b85f7dcd2ce4423d0ec46469fdd2af6 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 10:11:19 -0700 Subject: [PATCH 05/25] clone depth set to 1 --- .github/workflows/check_64_to_32.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml index 5c2ff9183a..1aad3d004b 100644 --- a/.github/workflows/check_64_to_32.yml +++ b/.github/workflows/check_64_to_32.yml @@ -26,7 +26,7 @@ jobs: uses: actions/checkout@v4 with: show-progress: - fetch-depth: 200 + fetch-depth: 1 - name: check run: | ./travis/check_64_to_32.sh From 44fc5d5e3d0e8e0586ed437baf8c040dc0f7fab0 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 10:12:53 -0700 Subject: [PATCH 06/25] debug cleanup --- .github/workflows/check_64_to_32.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml index 1aad3d004b..48f378d466 100644 --- a/.github/workflows/check_64_to_32.yml +++ b/.github/workflows/check_64_to_32.yml @@ -20,6 +20,8 @@ jobs: steps: - name: pkg cleanup run: | + ls -lrt + ls -lrt || true ./travis/pkg_cleanup.sh shell: bash - name: Checkout code From 18c4c5e1f6980522e5c4b01620eb9e3112179d9c Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 10:14:55 -0700 Subject: [PATCH 07/25] move cleanup after code checkout --- .github/workflows/check_64_to_32.yml | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml index 48f378d466..7553348e19 100644 --- a/.github/workflows/check_64_to_32.yml +++ b/.github/workflows/check_64_to_32.yml @@ -18,17 +18,17 @@ jobs: (!contains(github.event.head_commit.message, 'ci skip')) runs-on: ubuntu-latest steps: - - name: pkg cleanup - run: | - ls -lrt - ls -lrt || true - ./travis/pkg_cleanup.sh - shell: bash - name: Checkout code uses: actions/checkout@v4 with: show-progress: fetch-depth: 1 + - name: pkg cleanup + run: | + ls -lrt + ls -lrt travis || true + ./travis/pkg_cleanup.sh + shell: bash - name: check run: | ./travis/check_64_to_32.sh From 741e8b5fee61e1b613178951f6b5da18071e2635 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 10:20:52 -0700 Subject: [PATCH 08/25] install mpich --- travis/check_64_to_32.sh | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/travis/check_64_to_32.sh b/travis/check_64_to_32.sh index 5037d69d08..3e3aa0e122 100755 --- a/travis/check_64_to_32.sh +++ b/travis/check_64_to_32.sh @@ -1,5 +1,9 @@ #!/usr/bin/env bash +sudo apt-get install -y mpich libmpich-dev +export NWCHEM_TOP=`pwd` +export USE_MPI=1 cd src +make nwchem_config NWCHEM_MODULES="all python" make 64_to_32 CONVERT_ALL=y make 32_to_64 rm -f diff.out From 11fbf424df17773785578333a98f54a2a4e5e1a8 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:13:33 -0700 Subject: [PATCH 09/25] fix converting message --- src/config/32_to_64 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/config/32_to_64 b/src/config/32_to_64 index 78f5cd5c9e..1a175e00d8 100755 --- a/src/config/32_to_64 +++ b/src/config/32_to_64 @@ -32,7 +32,7 @@ fi for file in "$@" do - echo converting "$file" to 32-bit integers for BLAS/LAPACK + echo converting "$file" to 64-bit integers for BLAS/LAPACK ($perlexe $perlscript $file) & let njob++ From 2eb78a29d09ea9e8abaa4e06a378c0b474411868 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:24:44 -0700 Subject: [PATCH 10/25] fix list of files to convert --- src/peigs/comm/GNUmakefile | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/peigs/comm/GNUmakefile b/src/peigs/comm/GNUmakefile index 1d451e7400..70eb1be2ac 100644 --- a/src/peigs/comm/GNUmakefile +++ b/src/peigs/comm/GNUmakefile @@ -42,10 +42,10 @@ realclean: CNFDIR := $(NWCHEM_TOP)/src/config .PHONY: 64_to_32 32_to_64 64_to_32: - $(CNFDIR)/64_to_32 *c *f *F + $(CNFDIR)/64_to_32 *h *F 32_to_64: - $(CNFDIR)/32_to_64 *c *f *F + $(CNFDIR)/32_to_64 *h *F .SUFFIXES: .o .s .F .f .c From 4525910cae4d94fcdbc849a5cb9029b033d4d37d Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:26:23 -0700 Subject: [PATCH 11/25] fix list of files to convert --- src/peigs/ctof/GNUmakefile | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/peigs/ctof/GNUmakefile b/src/peigs/ctof/GNUmakefile index dde2cb3de3..b303c2f000 100644 --- a/src/peigs/ctof/GNUmakefile +++ b/src/peigs/ctof/GNUmakefile @@ -36,10 +36,10 @@ clean: CNFDIR := $(NWCHEM_TOP)/src/config .PHONY: 64_to_32 32_to_64 64_to_32: - $(CNFDIR)/64_to_32 *c *f *F + $(CNFDIR)/64_to_32 *c 32_to_64: - $(CNFDIR)/32_to_64 *c *f *F + $(CNFDIR)/32_to_64 *c .c.o: ; $(peigs_CC) -c $< From 6ad2e5618520ad67eb4a74f4d8aa49a74d8573a5 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:50:45 -0700 Subject: [PATCH 12/25] fix broken 64_to_32 conversion --- src/gradients/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/gradients/GNUmakefile b/src/gradients/GNUmakefile index 1345b49cb4..738a9085c2 100644 --- a/src/gradients/GNUmakefile +++ b/src/gradients/GNUmakefile @@ -4,7 +4,7 @@ grad_dens.o grad_inp.o ga_reorder.o OBJ_OPTIMIZE = grad2.o grad_getdens.o - USES_BLAS = grad2.F ga_reorder.F grad_dens.F + USES_BLAS = grad2.F ga_reorder.F grad_dens.F grad_force.F LIBRARY = libgradients.a From 436b0b2871057564183875e2b585dd600fbd3c0f Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:51:27 -0700 Subject: [PATCH 13/25] fix broken 64_to_32 conversion --- src/nwpw/band/lib/psi/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwpw/band/lib/psi/GNUmakefile b/src/nwpw/band/lib/psi/GNUmakefile index f8a17b8e1c..45283f5a9b 100644 --- a/src/nwpw/band/lib/psi/GNUmakefile +++ b/src/nwpw/band/lib/psi/GNUmakefile @@ -29,7 +29,7 @@ LIBRARY = libband.a - USES_BLAS = cpsi.F c_geodesic.F c_geodesic2.F cpsi_lmbda.F cpsi_lmbda2.F BGrsm.F cpsi_KS.F cpsi_read.F cpsi_write.F v_cpsi_read.F v_cpsi_write.F + USES_BLAS = cpsi.F c_geodesic.F c_geodesic2.F cpsi_lmbda.F cpsi_lmbda2.F BGrsm.F cpsi_KS.F cpsi_read.F cpsi_write.F v_cpsi_read.F v_cpsi_write.F c_rho_symmetrizer.F LIB_DEFINES = From 509a3c959651c1c394987354b7bc3b84c688a72c Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:51:56 -0700 Subject: [PATCH 14/25] fix broken 64_to_32 conversion --- src/nwpw/nwpwlib/ion/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwpw/nwpwlib/ion/GNUmakefile b/src/nwpw/nwpwlib/ion/GNUmakefile index 980e57cd11..ea3c6e9d22 100644 --- a/src/nwpw/nwpwlib/ion/GNUmakefile +++ b/src/nwpw/nwpwlib/ion/GNUmakefile @@ -23,7 +23,7 @@ LIBRARY = libnwpwlib.a - USES_BLAS = ion.F fcoord.f incell1.f incell2.f incell3.f unfold.f seperate_molpsp.F seperate_pointcharge.F ion_FixIon.F + USES_BLAS = ion.F fcoord.f incell1.f incell2.f incell3.f unfold.f seperate_molpsp.F seperate_pointcharge.F ion_FixIon.F ion_scaling_atoms.F LIB_DEFINES = From 42e18034fa2a61c1eadef8d486d22b6460c0c9e8 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:52:37 -0700 Subject: [PATCH 15/25] fix broken 64_to_32 conversion --- src/nwpw/nwpwlib/utilities/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwpw/nwpwlib/utilities/GNUmakefile b/src/nwpw/nwpwlib/utilities/GNUmakefile index 31220a29f3..fcfe8dc049 100644 --- a/src/nwpw/nwpwlib/utilities/GNUmakefile +++ b/src/nwpw/nwpwlib/utilities/GNUmakefile @@ -53,7 +53,7 @@ LIBRARY = libnwpwlib.a - USES_BLAS = auto_corr.F matrix.f nwpw_scf_mixing.F kerker_G.F cell.F cellgeometry.F nwpw_list.F cpsi_data.F psi_data.F nwpw_diis.F nwpw_kain.F nwpw_matrix_invert.F generate_unfolded_xyz.F nwpw_fftpack3d.F + USES_BLAS = auto_corr.F matrix.f nwpw_scf_mixing.F kerker_G.F cell.F cellgeometry.F nwpw_list.F cpsi_data.F psi_data.F nwpw_diis.F nwpw_kain.F nwpw_matrix_invert.F generate_unfolded_xyz.F nwpw_fftpack3d.F nwpw_kbpp_ray.F paw_utilities/nwpw_compcharge2.F task_paulsmatrix.F LIB_DEFINES = From 827daa2e945598c8334584e47e9f4e832873c5fc Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:53:03 -0700 Subject: [PATCH 16/25] fix broken 64_to_32 conversion --- src/nwpw/pspw/charge/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwpw/pspw/charge/GNUmakefile b/src/nwpw/pspw/charge/GNUmakefile index 2551d2a5e4..867e2ba02a 100644 --- a/src/nwpw/pspw/charge/GNUmakefile +++ b/src/nwpw/pspw/charge/GNUmakefile @@ -9,7 +9,7 @@ LIBRARY = libpspw.a - USES_BLAS = pspw_charge.F pspw_efield.F + USES_BLAS = pspw_charge.F pspw_efield.F pspw_cosmo.F LIB_DEFINES = LIB_INCLUDES = From 5cf2ad8e7b301953e909eca0601404ea1464529d Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:53:39 -0700 Subject: [PATCH 17/25] fix broken 64_to_32 conversion --- src/nwpw/pspw/cpsd/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwpw/pspw/cpsd/GNUmakefile b/src/nwpw/pspw/cpsd/GNUmakefile index 02e02c44e3..3a693d2159 100644 --- a/src/nwpw/pspw/cpsd/GNUmakefile +++ b/src/nwpw/pspw/cpsd/GNUmakefile @@ -25,7 +25,7 @@ USES_BLAS = psi_lmbda.f psi_lmbda2.f psi_lmbda3.f psi_lmbda_sic.f psi_lmbda_paw.f psi_lmbda_paw1.f \ inner_loop.F inner_loop_md.F cpsdv5.F cpmdv5.F psi_lmbda2.f psi_lmbda_omp.F \ - mmsdv1.F inner_loop_qmmm_step.F cpmd_qmmm_start.F cpmd_qmmm_stop.F mm_loop.F pspw_et.F + mmsdv1.F inner_loop_qmmm_step.F cpmd_qmmm_start.F cpmd_qmmm_stop.F mm_loop.F pspw_et.F cprmdv1.F inner_loop_cprmd.F runsocket.F LIB_DEFINES = From 15ec81b0e3032d84bb14ecb344e49c6394d735b9 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:54:04 -0700 Subject: [PATCH 18/25] fix broken 64_to_32 conversion --- src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile b/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile index 126d5fa1d8..35431a25b8 100644 --- a/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile +++ b/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile @@ -12,7 +12,7 @@ LIBRARY = libpspw.a - USES_BLAS = vdw-DF.F + USES_BLAS = vdw-DF.F vdw_DF_kernel.F LIB_DEFINES = From ca6653a34e33fea87a0ae70e0730d19cbb370c46 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:54:31 -0700 Subject: [PATCH 19/25] fix broken 64_to_32 conversion --- src/nwpw/pspw/makepsi/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwpw/pspw/makepsi/GNUmakefile b/src/nwpw/pspw/makepsi/GNUmakefile index 308f46eb3d..4d70c3b23f 100644 --- a/src/nwpw/pspw/makepsi/GNUmakefile +++ b/src/nwpw/pspw/makepsi/GNUmakefile @@ -33,7 +33,7 @@ LIBRARY = libpspw.a - USES_BLAS = wvfnc_init.F v_wvfnc_init.F wvfnc_expander.F v_wvfnc_new.F wvfnc_new.F silvestrelli_minimize.F expand_cell.F wvfnc_expand_cell.F band_reformat_c_wvfnc.F wvfnc_adjust.F silvestrelli_minimize_old.F makenodefunctions.F pspw_wannier2.F + USES_BLAS = wvfnc_init.F v_wvfnc_init.F wvfnc_expander.F v_wvfnc_new.F wvfnc_new.F silvestrelli_minimize.F expand_cell.F wvfnc_expand_cell.F band_reformat_c_wvfnc.F wvfnc_adjust.F silvestrelli_minimize_old.F makenodefunctions.F pspw_wannier2.F pspw_wannier.F LIB_DEFINES = From a882a02aeac984098890d12d1255736cb0d59afc Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:54:55 -0700 Subject: [PATCH 20/25] fix broken 64_to_32 conversion --- src/tce/ccsd/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tce/ccsd/GNUmakefile b/src/tce/ccsd/GNUmakefile index 5d593e51ca..6dad7050c3 100644 --- a/src/tce/ccsd/GNUmakefile +++ b/src/tce/ccsd/GNUmakefile @@ -13,7 +13,7 @@ LIBRARY = libtce.a USES_BLAS = ccsd_e.F ccsd_t1.F ccsd_t2.F cc2_t1.F cc2_t2.F \ ccsd_1prdm_hh.F ccsd_1prdm_hp.F ccsd_1prdm_ph.F \ ccsd_1prdm_pp.F ccsd_1prdm.F \ - icsd_t1.F icsd_t2.F ccsd_t2_8.F ccsd_kernels.F + icsd_t1.F icsd_t2.F ccsd_t2_8.F ccsd_kernels.F sd_t2_8_loops.F LIB_DEFINES = -DDEBUG_PRINT From 309699c611dffc6c8e2adbd2e101fce6c108ddc2 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:57:09 -0700 Subject: [PATCH 21/25] fix broken 64_to_32 conversion --- src/tce/ducc/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tce/ducc/GNUmakefile b/src/tce/ducc/GNUmakefile index 2ee55a2972..948d3bb0cd 100644 --- a/src/tce/ducc/GNUmakefile +++ b/src/tce/ducc/GNUmakefile @@ -5,7 +5,7 @@ LIB_INCLUDES = -I../include LIBRARY = libtce.a -USES_BLAS = rot_vir.F +USES_BLAS = rot_vir.F map_hcore.F LIB_DEFINES = -DDEBUG_PRINT From 9f3aae7b072f0056a4b0943e2dafc67676238e92 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:58:13 -0700 Subject: [PATCH 22/25] fix broken 64_to_32 conversion --- src/tce/cr-eomccsd_t/GNUmakefile | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/tce/cr-eomccsd_t/GNUmakefile b/src/tce/cr-eomccsd_t/GNUmakefile index c5e760f7fd..8b55ff0b24 100644 --- a/src/tce/cr-eomccsd_t/GNUmakefile +++ b/src/tce/cr-eomccsd_t/GNUmakefile @@ -195,12 +195,12 @@ nr0.F \ q3rexpt2.F \ t2t12.F \ creomccsd_t_n2_mem.F \ -cr_eomccsd_t.F\ -q3rexpt2_6dts.F\ -creomccsd_t_n2_mem_6dts.F\ -cr_eomccsd_t_6dts.F\ -cr_ccsd_t_N_6dts.F\ -cr_ccsd_t_E_6dts.F\ +cr_eomccsd_t.F \ +q3rexpt2_6dts.F \ +creomccsd_t_n2_mem_6dts.F \ +cr_eomccsd_t_6dts.F \ +cr_ccsd_t_N_6dts.F \ +cr_ccsd_t_E_6dts.F \ cr_eomccsd_t_6dts_d4d5_parallel.F From e1dc19cb5fc8210e95bf9bd7df674a4fefd4525f Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 12:15:18 -0700 Subject: [PATCH 23/25] increased number of parallel jobs to 6 --- src/config/32_to_64 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/config/32_to_64 b/src/config/32_to_64 index 1a175e00d8..c3836b138a 100755 --- a/src/config/32_to_64 +++ b/src/config/32_to_64 @@ -25,7 +25,7 @@ fi perlscript=${NWCHEM_TOP}/src/config/32_to_64.pl - JOB_LIMIT=4 + JOB_LIMIT=6 njob=0 From 5bf9bc87437ef8c68b4c6039cf026b0669f7e468 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 13:58:08 -0700 Subject: [PATCH 24/25] rename zrot variable to avoid 64_to_32 problems --- src/gradients/GNUmakefile | 2 +- src/gradients/grad_force.F | 14 +++++++------- 2 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/gradients/GNUmakefile b/src/gradients/GNUmakefile index 738a9085c2..1345b49cb4 100644 --- a/src/gradients/GNUmakefile +++ b/src/gradients/GNUmakefile @@ -4,7 +4,7 @@ grad_dens.o grad_inp.o ga_reorder.o OBJ_OPTIMIZE = grad2.o grad_getdens.o - USES_BLAS = grad2.F ga_reorder.F grad_dens.F grad_force.F + USES_BLAS = grad2.F ga_reorder.F grad_dens.F LIBRARY = libgradients.a diff --git a/src/gradients/grad_force.F b/src/gradients/grad_force.F index 26f7b986a1..8847a78a22 100644 --- a/src/gradients/grad_force.F +++ b/src/gradients/grad_force.F @@ -168,7 +168,7 @@ subroutine grad_force(rtdb, basis, geom) integer ifocc logical oskel, omp2, odft, ocdfit, status,frac_occ double precision xfac(numfunc), jfac, kfac - double precision rot(3,3),xrot,yrot,zrot + double precision rot(3,3),xrot(3) c logical has_frac_occ external has_frac_occ @@ -1240,12 +1240,12 @@ subroutine grad_force(rtdb, basis, geom) if (.not. geom_cent_get(geom, i, tag, crd, q)) call errquit $ ('gradients: geometry corrupt?',0, GEOM_ERR) if(have_symrot) then - xrot = crd(1)*rot(1,1) + crd(2)*rot(2,1) + crd(3)*rot(3,1) - yrot = crd(1)*rot(1,2) + crd(2)*rot(2,2) + crd(3)*rot(3,2) - zrot = crd(1)*rot(1,3) + crd(2)*rot(2,3) + crd(3)*rot(3,3) - crd(1)=xrot - crd(2)=yrot - crd(3)=zrot + xrot(1) = crd(1)*rot(1,1) + crd(2)*rot(2,1) + crd(3)*rot(3,1) + xrot(2) = crd(1)*rot(1,2) + crd(2)*rot(2,2) + crd(3)*rot(3,2) + xrot(3) = crd(1)*rot(1,3) + crd(2)*rot(2,3) + crd(3)*rot(3,3) + crd(1)=xrot(1) + crd(2)=xrot(2) + crd(3)=xrot(3) fol(1)=dbl_mb(k_force+3*(i-1)) fol(2)=dbl_mb(k_force+3*(i-1)+1) fol(3)=dbl_mb(k_force+3*(i-1)+2) From 301eba7c60889a7bd15a5015ca1a412a2087e90e Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 14:00:52 -0700 Subject: [PATCH 25/25] fix git file mode --- src/tce/cr-eomccsd_t/cr_ccsd_t_E_6dts.F | 0 src/tce/cr-eomccsd_t/cr_ccsd_t_N_6dts.F | 0 src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts.F | 0 src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts_d4d5_parallel.F | 0 src/tce/cr-eomccsd_t/creomccsd_t_n2_mem_6dts.F | 0 src/tce/cr-eomccsd_t/q3rexpt2_6dts.F | 0 6 files changed, 0 insertions(+), 0 deletions(-) mode change 100755 => 100644 src/tce/cr-eomccsd_t/cr_ccsd_t_E_6dts.F mode change 100755 => 100644 src/tce/cr-eomccsd_t/cr_ccsd_t_N_6dts.F mode change 100755 => 100644 src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts.F mode change 100755 => 100644 src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts_d4d5_parallel.F mode change 100755 => 100644 src/tce/cr-eomccsd_t/creomccsd_t_n2_mem_6dts.F mode change 100755 => 100644 src/tce/cr-eomccsd_t/q3rexpt2_6dts.F diff --git a/src/tce/cr-eomccsd_t/cr_ccsd_t_E_6dts.F b/src/tce/cr-eomccsd_t/cr_ccsd_t_E_6dts.F old mode 100755 new mode 100644 diff --git a/src/tce/cr-eomccsd_t/cr_ccsd_t_N_6dts.F b/src/tce/cr-eomccsd_t/cr_ccsd_t_N_6dts.F old mode 100755 new mode 100644 diff --git a/src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts.F b/src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts.F old mode 100755 new mode 100644 diff --git a/src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts_d4d5_parallel.F b/src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts_d4d5_parallel.F old mode 100755 new mode 100644 diff --git a/src/tce/cr-eomccsd_t/creomccsd_t_n2_mem_6dts.F b/src/tce/cr-eomccsd_t/creomccsd_t_n2_mem_6dts.F old mode 100755 new mode 100644 diff --git a/src/tce/cr-eomccsd_t/q3rexpt2_6dts.F b/src/tce/cr-eomccsd_t/q3rexpt2_6dts.F old mode 100755 new mode 100644