From da396abbc111cb2836314319ef87cfade185ec2d Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 21 Oct 2023 16:15:44 -0700 Subject: [PATCH 01/48] trying to fix the DONTHAVEM64OPT jungle https://github.com/nwchemgit/nwchem/issues/864#issuecomment-1773779486 --- src/config/makefile.h | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/config/makefile.h b/src/config/makefile.h index aac506c1c5..e326eac0b3 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -2119,12 +2119,11 @@ ifneq ($(TARGET),LINUX) FOPTIMIZE = -O2 - ifeq ($(_CPU),aarch64) + ifeq ($(_CPU),$(findstring $(_CPU),aarch64 mips64 loongarch64 riscv64 alpha ia64 hppa)) DONTHAVEM64OPT=Y endif ifeq ($(_CPU),mips64) - DONTHAVEM64OPT=Y COPTIONS = -mabi=64 FOPTIONS = -mabi=64 FFLAGS_FORGA = -mabi=64 @@ -2132,7 +2131,6 @@ ifneq ($(TARGET),LINUX) endif ifeq ($(_CPU),riscv64) - DONTHAVEM64OPT=Y COPTIONS = -march=rv64gc -mabi=lp64d FOPTIONS = -march=rv64gc -mabi=lp64d FFLAGS_FORGA = -march=rv64gc -mabi=lp64d From 67f75e29de1f9d6567eefdc2270ceef53f1ec73c Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 17:07:41 -0700 Subject: [PATCH 02/48] fix broken 64_to_32 conversion --- src/nwdft/util/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwdft/util/GNUmakefile b/src/nwdft/util/GNUmakefile index dd2a1c65a4..786fe8138f 100644 --- a/src/nwdft/util/GNUmakefile +++ b/src/nwdft/util/GNUmakefile @@ -28,7 +28,7 @@ LIB_INCLUDES = -I../include -USES_BLAS = ga_chol_seq.F ga_inv_seq.F int_1e_fde.F +USES_BLAS = ga_chol_seq.F ga_inv_seq.F int_1e_fde.F dft_utilmap.F include ../../config/makefile.h include ../../config/makelib.h From 8d24a8033f9b4efe2340a6bd19aedcef0d615b62 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 13 Oct 2023 18:25:23 -0700 Subject: [PATCH 03/48] bash shell --- src/peigs/DEFS | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/peigs/DEFS b/src/peigs/DEFS index 8be24aa44d..765331d93a 100644 --- a/src/peigs/DEFS +++ b/src/peigs/DEFS @@ -45,7 +45,7 @@ else peigs_LIB = $(TOPDIR)/lib/$(NWCHEM_TARGET)_$(NWCHEM_TARGET_CPU)/libpeigs.a endif -SHELL = /bin/sh +SHELL = /usr/bin/env bash peigs_OBJDIR = $(peigs_DIR)/o peigs_HDIR = $(peigs_DIR)/h From 6e01373d8b6007ef1333172b6bb3bc95e2855c4e Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 15:26:03 -0700 Subject: [PATCH 04/48] fix broken 64_to_32 conversion --- src/peigs/src/c/GNUmakefile | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/peigs/src/c/GNUmakefile b/src/peigs/src/c/GNUmakefile index fd3d37fb91..c79fcd185a 100644 --- a/src/peigs/src/c/GNUmakefile +++ b/src/peigs/src/c/GNUmakefile @@ -273,10 +273,10 @@ peigs_tldlfact.o: peigs_tldlfact.c 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 *f *F 32_to_64: - $(CNFDIR)/32_to_64 "*c *f *F" + $(CNFDIR)/32_to_64 *c *f *F .c.o:; $(peigs_CC) $(OPTC) -c $< .f.o:; $(peigs_FC) $(OPT) -c $< From 629a99f63332b2fd206f36fb8bb766f5e5445d88 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 15:28:45 -0700 Subject: [PATCH 05/48] alpha port fixes. change cpu define from ALPHA to ALPHA_CPU --- src/peigs/DEFS | 13 +++++++++---- src/peigs/h/blas_lapack.h | 2 +- 2 files changed, 10 insertions(+), 5 deletions(-) diff --git a/src/peigs/DEFS b/src/peigs/DEFS index 765331d93a..4eda9790f6 100644 --- a/src/peigs/DEFS +++ b/src/peigs/DEFS @@ -489,13 +489,18 @@ endif peigs_CC += -DSTD_DBL peigs_FC += -DSTD_DBL -D$(peigs_COMM) -D$(peigs_CPU) ifeq ($(_CPU),alpha) - peigs_CPU = ALPHA -ifeq ($(CC),gcc) - peigs_CC += -O3 -mcpu=ev56 - else + peigs_CPU = ALPHA_CPU +ifeq ($(CC),ccc) peigs_CC += -O2 -fast -tune host -arch host + else + peigs_CC += -O2 +# peigs_CC += -O3 -mcpu=ev56 endif +ifeq ($FC),fort) peigs_FC += -O1 -DLINUX64 -DLINUX -tune host -arch host +else + peigs_FC += -O1 -DLINUX64 -DLINUX +endif endif ifeq ($(_CPU),ia64) diff --git a/src/peigs/h/blas_lapack.h b/src/peigs/h/blas_lapack.h index 17ad3788dc..dc9e4b05dc 100644 --- a/src/peigs/h/blas_lapack.h +++ b/src/peigs/h/blas_lapack.h @@ -8,7 +8,7 @@ CPU definitions and machine precision definitions */ -#ifdef ALPHA +#ifdef ALPHA_CPU #define DLAMCHE 2.22044604925031308e-16 #define DLAMCHP 2.22044604925031308e-16 From 4bceff1769cd0ab262a71b0a751636898e93a342 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 15:50:03 -0700 Subject: [PATCH 06/48] fix broken 64_to_32 conversion --- src/peigs/GNUmakefile | 2 ++ src/peigs/h/GNUmakefile | 12 ++++++++++++ 2 files changed, 14 insertions(+) create mode 100644 src/peigs/h/GNUmakefile diff --git a/src/peigs/GNUmakefile b/src/peigs/GNUmakefile index 4c9174d051..ddcb8a9b5a 100644 --- a/src/peigs/GNUmakefile +++ b/src/peigs/GNUmakefile @@ -45,12 +45,14 @@ sngl_to_dbl dbl_to_sngl: (cd ./src/f77; $(MAKE) 64_to_32) (cd ./comm; $(MAKE) 64_to_32) (cd ./ctof; $(MAKE) 64_to_32) + (cd ./h; $(MAKE) 64_to_32) 32_to_64: (cd ./src/c; $(MAKE) 32_to_64) (cd ./src/f77; $(MAKE) 32_to_64) (cd ./comm; $(MAKE) 32_to_64) (cd ./ctof; $(MAKE) 32_to_64) + (cd ./h; $(MAKE) 32_to_64) depend: @echo No dependencies in include diff --git a/src/peigs/h/GNUmakefile b/src/peigs/h/GNUmakefile new file mode 100644 index 0000000000..c30bc714c0 --- /dev/null +++ b/src/peigs/h/GNUmakefile @@ -0,0 +1,12 @@ +## $Id$ + +include ../../config/makefile.h +include ../DEFS + + CNFDIR := $(NWCHEM_TOP)/src/config +.PHONY: 64_to_32 32_to_64 +64_to_32: + $(CNFDIR)/64_to_32 blas_lapack.h peigs_types.h + +32_to_64: + $(CNFDIR)/32_to_64 blas_lapack.h peigs_types.h From 72d112c23c70ec87a7fb4e9eb6d338c2385f401c Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 16:41:45 -0700 Subject: [PATCH 07/48] fix broken 64_to_32 conversion --- src/peigs/comm/GNUmakefile | 4 ++-- src/peigs/ctof/GNUmakefile | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/peigs/comm/GNUmakefile b/src/peigs/comm/GNUmakefile index d820a6175f..1d451e7400 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 *c *f *F 32_to_64: - $(CNFDIR)/32_to_64 "*c *f *F" + $(CNFDIR)/32_to_64 *c *f *F .SUFFIXES: .o .s .F .f .c diff --git a/src/peigs/ctof/GNUmakefile b/src/peigs/ctof/GNUmakefile index b6f180063b..dde2cb3de3 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 *f *F 32_to_64: - $(CNFDIR)/32_to_64 "*c *f *F" + $(CNFDIR)/32_to_64 *c *f *F .c.o: ; $(peigs_CC) -c $< From f6708cc2b00a5e3581eccbafa43b94c1d33673b6 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:24:44 -0700 Subject: [PATCH 08/48] 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 b1c9936c43ec60f7a5f307532237344a9fa7b7c0 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:26:23 -0700 Subject: [PATCH 09/48] 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 1d22686fb5728408f30a54c274db31d81e4f172d Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 17:26:05 -0700 Subject: [PATCH 10/48] fix broken 64_to_32 conversion --- src/nwdft/libxc/GNUmakefile | 2 +- src/nwdft/lr_tddft/GNUmakefile | 2 +- src/nwdft/scf_dft/GNUmakefile | 3 ++- src/nwdft/xc/GNUmakefile | 2 +- 4 files changed, 5 insertions(+), 4 deletions(-) diff --git a/src/nwdft/libxc/GNUmakefile b/src/nwdft/libxc/GNUmakefile index 7408c3b118..e9dc0d9545 100644 --- a/src/nwdft/libxc/GNUmakefile +++ b/src/nwdft/libxc/GNUmakefile @@ -6,7 +6,7 @@ OBJ = nwchem_libxc_read.o \ nwchem_libxc_util.o OBJ_OPTIMIZE = nwchem_libxc_compute.o -USES_BLAS = nwchem_libxc_compute.o +USES_BLAS = nwchem_libxc_compute.F LIBRARY = libnwdft.a diff --git a/src/nwdft/lr_tddft/GNUmakefile b/src/nwdft/lr_tddft/GNUmakefile index 9344229489..0181cdb3bc 100644 --- a/src/nwdft/lr_tddft/GNUmakefile +++ b/src/nwdft/lr_tddft/GNUmakefile @@ -16,7 +16,7 @@ LIBRARY = libnwdft.a LIB_INCLUDES = -I../include USES_BLAS = tddft_diagon.F tddft_transfm.F tddft_analysis.F tddft_restart.F tddft_civecs_phase.F \ -tddft_fock_fit.F +tddft_fock_fit.F tddft_memory.F LIB_DEFINES = -DDEBUG_PRINT # diff --git a/src/nwdft/scf_dft/GNUmakefile b/src/nwdft/scf_dft/GNUmakefile index 6f295f0d97..c799e292a6 100644 --- a/src/nwdft/scf_dft/GNUmakefile +++ b/src/nwdft/scf_dft/GNUmakefile @@ -48,7 +48,8 @@ LIB_INCLUDES = -I../include -I../grid - USES_BLAS = dft_mxovl.F diis_bld12.F diis_bsolve.F dft_densm.F dft_swapab.F dft_canorg.F cdft_util.F dft_diagn.F dft_spinflip.F + USES_BLAS = dft_mxovl.F diis_bld12.F diis_bsolve.F dft_densm.F dft_swapab.F dft_canorg.F cdft_util.F dft_diagn.F dft_spinflip.F \ + dft_pstat.F HEADERS = dftps.fh dft_fdist.fh dft_conv.fh diff --git a/src/nwdft/xc/GNUmakefile b/src/nwdft/xc/GNUmakefile index b4c5ef7a5a..8cc323c6ca 100644 --- a/src/nwdft/xc/GNUmakefile +++ b/src/nwdft/xc/GNUmakefile @@ -74,7 +74,7 @@ LIB_INCLUDES = -I../include xc_eval_basis.F xc_eval_fnl.F xc_fd.F xc_optc.F xc_atomblock.F scat_mat.F \ xc_replicated.F xc_vdw_main.F xc_vdw_util.F\ xc_3rd_deriv.F xc_hcth.F ts_tf.F xc_xn12.F xc_util.F \ - xc_tabcd_adft.F xc_rhogen_adft.F + xc_tabcd_adft.F xc_rhogen_adft.F xc_getvxc.F xc_lb94.F include ../../config/makefile.h ifeq ($(_FC),ifort) From fdff609f75a922765881949cfdfd85376887d9ba Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:50:45 -0700 Subject: [PATCH 11/48] 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 7abc478332cbf9401f5b38768ddbfe742770882d Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 23:14:16 -0700 Subject: [PATCH 12/48] 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 653fd42be224065435ab55b4aa0890cec8416fb5 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 23:14:38 -0700 Subject: [PATCH 13/48] 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 760722db7c511053259ec86d57ffbc6c379479f1 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 21:25:23 -0700 Subject: [PATCH 14/48] fix broken 64_to_32 conversion --- src/solvation/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/solvation/GNUmakefile b/src/solvation/GNUmakefile index 9dbb778d82..53c1ca08ea 100644 --- a/src/solvation/GNUmakefile +++ b/src/solvation/GNUmakefile @@ -27,7 +27,7 @@ LIB_INCLUDES = -I../nwdft/include -I../ddscf -USES_BLAS = hnd_cosmo_lib.F cosmo_lebedev.F +USES_BLAS = hnd_cosmo_lib.F cosmo_lebedev.F cosmo_thomson.F grad_hnd_cos.F hnd_coschg.F HEADERS = ../property/prop.fh ../property/atomdata.fh cosmoP.fh cosmo_params.fh From d5c2e0643c8e9ac6f73c88fe6ce56b6d57f1cbc1 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 21:32:13 -0700 Subject: [PATCH 15/48] fix broken 64_to_32 conversion --- src/ddscf/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ddscf/GNUmakefile b/src/ddscf/GNUmakefile index 4b8e956281..be84537843 100644 --- a/src/ddscf/GNUmakefile +++ b/src/ddscf/GNUmakefile @@ -70,7 +70,7 @@ USES_BLAS = ao_fock_2e.F ao_replicated.F fock_2e_file.F fock_2e_slab.F int2e_file.F \ movecs_lock.F movecs_phase.F riscf_fock.F riscf_trans.F rohf_diis.F \ rohf_k2cf.F scf_movecs.F scf_vec_guess.F uhf.F movecs_frag.F localize.F fock_2e.F \ - fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F + fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F cosmo_fock.F fast/cheby.F HEADERS = schwarz.fh cscfps.fh cfock.fh cscf.fh cint2efile.fh cfockmul.fh crohf.fh cosmo.fh cuhf.fh frozemb.fh From dc2bed2417ecab17d70c36a350068bb6b7479836 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 21:41:51 -0700 Subject: [PATCH 16/48] fix broken 64_to_32 conversion --- src/util/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/util/GNUmakefile b/src/util/GNUmakefile index db17f3900f..3a5913724c 100644 --- a/src/util/GNUmakefile +++ b/src/util/GNUmakefile @@ -249,7 +249,7 @@ endif USES_BLAS = util.fh ga_it_lsolve.F ga_maxelt.F ga_mix.F ga_iter_diag.F \ ga_orthog.F dabsmax.F ga_normf.F corr_mk_ref.F ga_it2.F ga_lkain_ext.F util_file_name.F dgefa.f util_patch_test.F stpr_sjacobi.F util_dgeev.F \ - util_test_cholesky.F dfill.F ga_lkain_2cpl3_ext.F ga_it2.F util_poltensor.F util_dpofa.F util_dgedi.F + util_test_cholesky.F dfill.F ga_lkain_2cpl3_ext.F ga_it2.F util_poltensor.F util_dpofa.F util_dgedi.F ma_solve.F zfill.f util_memcpy.c ifdef SPEECH LIB_DEFINES += -DSPEECH From 1260fabcd4136b076d60f7f6bd3c55d7420043a4 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 21:44:46 -0700 Subject: [PATCH 17/48] fix broken 64_to_32 conversion --- src/ccsd/GNUmakefile | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/ccsd/GNUmakefile b/src/ccsd/GNUmakefile index af107225ff..775d30eb4e 100644 --- a/src/ccsd/GNUmakefile +++ b/src/ccsd/GNUmakefile @@ -88,6 +88,11 @@ endif ccsd_mktau_ga.F \ ccden_2pdmb.F \ aoccsd2.F \ + ccsd_fsig1.F \ + ccsd_fsig2.F \ + ccsd_trpdrv_bgp2.F \ + ccsd_trpdrv_offload.F \ + ccsd_trpdrv_openacc.F \ moints_trp.F ifeq ($(TARGET),BGP) From c9c6d623ca7d5d66ce6a0bbca5795aaff789b569 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 21:48:10 -0700 Subject: [PATCH 18/48] fix broken 64_to_32 conversion --- src/dimqm/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/dimqm/GNUmakefile b/src/dimqm/GNUmakefile index 4394a60144..74f8d2967e 100644 --- a/src/dimqm/GNUmakefile +++ b/src/dimqm/GNUmakefile @@ -30,7 +30,7 @@ LIB_INCLUDES = -I../nwdft/include -I../ddscf -I../util -I../nwdft/grid -I../NWints/hondo -USES_BLAS = qmr_real.F dimqm_main.F +USES_BLAS = qmr_real.F dimqm_main.F CubicSpline.F dim_elfcon.F dim_elfder.F dim_tabcd.F qmr_complex.F qmr_seed_complex.F qmr_seed_real.F seeded_qmr_complex.F seeded_qmr_real.F seeded_qmr_real_augment.F HEADERS = dimqm.fh dimqm_constants.fh From b22a3da7fb32871a56dc4e4f758c843af625eb58 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 21:50:43 -0700 Subject: [PATCH 19/48] fix broken 64_to_32 conversion --- src/stepper/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/stepper/GNUmakefile b/src/stepper/GNUmakefile index 30ffb03dac..dae21aee2c 100644 --- a/src/stepper/GNUmakefile +++ b/src/stepper/GNUmakefile @@ -21,7 +21,7 @@ LIBRARY = libstepper.a LIB_TARGETS = - USES_BLAS = stpr_driver.F stpr_mkstep.F stpr_partit.F + USES_BLAS = stpr_driver.F stpr_mkstep.F stpr_partit.F stpr_gh_at.F include ../config/makefile.h include ../config/makelib.h From 6caa2e253a48294cbe2aed5aa620e9461e47aca8 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 21:56:33 -0700 Subject: [PATCH 20/48] fix broken 64_to_32 conversion --- src/cons/GNUmakefile | 1 + 1 file changed, 1 insertion(+) diff --git a/src/cons/GNUmakefile b/src/cons/GNUmakefile index 14b012c5d0..40df689685 100644 --- a/src/cons/GNUmakefile +++ b/src/cons/GNUmakefile @@ -3,6 +3,7 @@ OBJ = cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o + USES_BLAS = cons_data.F From 4e376202a4ff5af72a09d149bf1504665ea834a0 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:09:36 -0700 Subject: [PATCH 21/48] fix broken 64_to_32 conversion --- src/selci/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/selci/GNUmakefile b/src/selci/GNUmakefile index a2ae9b43ce..9659367e9f 100644 --- a/src/selci/GNUmakefile +++ b/src/selci/GNUmakefile @@ -40,7 +40,7 @@ selci_hpp.o OBJ_OPTIMIZE = $(UOBJ) $(DVOBJ) $(CIOBJ) $(SELOBJ) $(BLAS) #OBJ = $(UOBJ) $(DVOBJ) $(CIOBJ) $(SELOBJ) $(BLAS) -USES_BLAS = davids.F fcidim.F makeh.F makehs.F makhdb.F tester.F selci_hpp.F +USES_BLAS = davids.F fcidim.F makeh.F makehs.F makhdb.F tester.F selci_hpp.F couple.c include ../config/makefile.h include ../config/makelib.h From c60bbbcc963c1433a82c8df94537b1cbf4e1bda1 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:11:54 -0700 Subject: [PATCH 22/48] fix broken 64_to_32 conversion --- src/fft/pfft1.0/pfft/dcopy.F | 83 ------------------------------------ 1 file changed, 83 deletions(-) delete mode 100644 src/fft/pfft1.0/pfft/dcopy.F diff --git a/src/fft/pfft1.0/pfft/dcopy.F b/src/fft/pfft1.0/pfft/dcopy.F deleted file mode 100644 index 207a068dbf..0000000000 --- a/src/fft/pfft1.0/pfft/dcopy.F +++ /dev/null @@ -1,83 +0,0 @@ -* -* $Id$ -* -*====================================================================== -* -* DISCLAIMER -* -* This material was prepared as an account of work sponsored by an -* agency of the United States Government. Neither the United States -* Government nor the United States Department of Energy, nor Battelle, -* nor any of their employees, MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR -* ASSUMES ANY LEGAL LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, -* COMPLETENESS, OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, -* SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE WOULD NOT -* INFRINGE PRIVATELY OWNED RIGHTS. -* -* ACKNOWLEDGMENT -* -* This software and its documentation were produced with Government -* support under Contract Number DE-AC06-76RLO-1830 awarded by the United -* States Department of Energy. The Government retains a paid-up -* non-exclusive, irrevocable worldwide license to reproduce, prepare -* derivative works, perform publicly and display publicly by or for the -* Government, including the right to distribute to other Government -* contractors. -* -*====================================================================== -* -* -- PFFT routine (version 1.0) -- -* Pacific Northwest Laboratory -* April 5, 1995 -* -*====================================================================== - subroutine dcopy(n,dx,incx,dy,incy) -c -c copies a vector, x, to a vector, y. -c uses unrolled loops for increments equal to one. -c jack dongarra, linpack, 3/11/78. -c modified 12/3/93, array(1) declarations changed to array(*) -c - double precision dx(*),dy(*) - integer i,incx,incy,ix,iy,m,mp1,n -c - if(n.le.0)return - if(incx.eq.1.and.incy.eq.1)go to 20 -c -c code for unequal increments or equal increments -c not equal to 1 -c - ix = 1 - iy = 1 - if(incx.lt.0)ix = (-n+1)*incx + 1 - if(incy.lt.0)iy = (-n+1)*incy + 1 - do 10 i = 1,n - dy(iy) = dx(ix) - ix = ix + incx - iy = iy + incy - 10 continue - return -c -c code for both increments equal to 1 -c -c -c clean-up loop -c - 20 m = mod(n,7) - if( m .eq. 0 ) go to 40 - do 30 i = 1,m - dy(i) = dx(i) - 30 continue - if( n .lt. 7 ) return - 40 mp1 = m + 1 - do 50 i = mp1,n,7 - dy(i) = dx(i) - dy(i + 1) = dx(i + 1) - dy(i + 2) = dx(i + 2) - dy(i + 3) = dx(i + 3) - dy(i + 4) = dx(i + 4) - dy(i + 5) = dx(i + 5) - dy(i + 6) = dx(i + 6) - 50 continue - return - end From e8218c7cd2ce826dd1df726edc8c532d144d2e99 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:16:55 -0700 Subject: [PATCH 23/48] fix broken 64_to_32 conversion --- src/rimp2_grad/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/rimp2_grad/GNUmakefile b/src/rimp2_grad/GNUmakefile index d0f3b4d01f..c100f264c3 100644 --- a/src/rimp2_grad/GNUmakefile +++ b/src/rimp2_grad/GNUmakefile @@ -15,7 +15,7 @@ OBJ = rimp2g.o rimp2g_e_mem.o rimp2g_parm.o rimp2g_timers.o driver_e.o \ OBJ_OPTIMIZE = -USES_BLAS = rimp2g_v_e2.F +USES_BLAS = driver_e.F e_final.F mk_w2.F ns2_2e2c.F p2ab.F t_stats.F include ../config/makefile.h include ../config/makelib.h From 5e193b4b9c2978d9319aa93c4b3644f1661b3db0 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:18:01 -0700 Subject: [PATCH 24/48] fix broken 64_to_32 conversion --- src/rism/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/rism/GNUmakefile b/src/rism/GNUmakefile index 53e593e3a4..49952a5f5f 100644 --- a/src/rism/GNUmakefile +++ b/src/rism/GNUmakefile @@ -11,7 +11,7 @@ LIBRARY=librism.a HEADERS= -USES_BLAS= +USES_BLAS= task_rism.F include ../config/makefile.h From 30f4ec51a1af7af9c871081583e959c51e0dd699 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:24:20 -0700 Subject: [PATCH 25/48] fix broken 64_to_32 conversion --- src/mm/GNUmakefile | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/mm/GNUmakefile b/src/mm/GNUmakefile index 22160cd98b..a3e5313ab2 100644 --- a/src/mm/GNUmakefile +++ b/src/mm/GNUmakefile @@ -1,11 +1,11 @@ # $Id: GNUmakefile 25498 2014-04-18 02:44:47Z d3y133 $ LIBRARY = libmm.a - + OBJ = mm_input.o mm_data.o mm_coords.o mm_vdw.o mm_bond.o mm_bond_coords.o \ mm_link.o mm_geom.o mm_vdw_coords.o mm_bq.o mm_neb.o mm_cons.o - USES_BLAS = mm_input.F - + USES_BLAS = mm_input.F mm_bond.F mm_bond_coords.F mm_data.F mm_geom.F mm_link.F mm_vdw.F mm_vdw_coords.F + HEADERS = mm.fh mm_params.fh include ../config/makefile.h From db5482178f091e37fcd48da3c8f35cd1b0b44b8a Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:26:44 -0700 Subject: [PATCH 26/48] fix broken 64_to_32 conversion --- src/geninterface/GNUmakefile | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/geninterface/GNUmakefile b/src/geninterface/GNUmakefile index 93f87ea714..f2cc731c3b 100644 --- a/src/geninterface/GNUmakefile +++ b/src/geninterface/GNUmakefile @@ -6,6 +6,8 @@ OBJ = geninterface.o NWChemWrap.o + USES_BLAS = geninterface.F + HEADERS = geninterface.fh include ../config/makefile.h From 3758d74ea28ecfb55b68a8ec05cbf1f6922fb87b Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:28:42 -0700 Subject: [PATCH 27/48] fix broken 64_to_32 conversion --- src/chelp/grid/GNUmakefile | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/chelp/grid/GNUmakefile b/src/chelp/grid/GNUmakefile index fe15c94b06..22b0f5add0 100644 --- a/src/chelp/grid/GNUmakefile +++ b/src/chelp/grid/GNUmakefile @@ -6,6 +6,8 @@ chelp_atom_rad.o\ chelp_grid_data.o +USES_BLAS = chelp_grid.F chelp_grid_data.F + LIBRARY=libchelp.a HEADERS= From c22ab4b50e8d007fc9f8a3c59a0e61c6ff8eb04c Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:30:03 -0700 Subject: [PATCH 28/48] fix broken 64_to_32 conversion --- src/ddscf/GNUmakefile | 2 +- src/ddscf/fast/GNUmakefile | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/ddscf/GNUmakefile b/src/ddscf/GNUmakefile index be84537843..ecbb22a7fd 100644 --- a/src/ddscf/GNUmakefile +++ b/src/ddscf/GNUmakefile @@ -70,7 +70,7 @@ USES_BLAS = ao_fock_2e.F ao_replicated.F fock_2e_file.F fock_2e_slab.F int2e_file.F \ movecs_lock.F movecs_phase.F riscf_fock.F riscf_trans.F rohf_diis.F \ rohf_k2cf.F scf_movecs.F scf_vec_guess.F uhf.F movecs_frag.F localize.F fock_2e.F \ - fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F cosmo_fock.F fast/cheby.F + fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F cosmo_fock.F HEADERS = schwarz.fh cscfps.fh cfock.fh cscf.fh cint2efile.fh cfockmul.fh crohf.fh cosmo.fh cuhf.fh frozemb.fh diff --git a/src/ddscf/fast/GNUmakefile b/src/ddscf/fast/GNUmakefile index 79765f511c..746424f95a 100644 --- a/src/ddscf/fast/GNUmakefile +++ b/src/ddscf/fast/GNUmakefile @@ -19,7 +19,7 @@ ifdef TESTING OBJ_OPTIMIZE = endif - USES_BLAS = potential.F pot_shell.F fmm.F newfmm.F testfmm.F cart_trans.F xlm_poles.F fastj.F solver.F + USES_BLAS = potential.F pot_shell.F fmm.F newfmm.F testfmm.F cart_trans.F xlm_poles.F fastj.F solver.F cheby.F LIB_TARGETS = solver testcheby testcarttrans testfmm From 76be5b2a02ad1c25dc2a6154c548abb4ceb408fc Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:34:03 -0700 Subject: [PATCH 29/48] fix broken 64_to_32 conversion --- src/cckohn/GNUmakefile | 2 +- src/cckohn/bessel/GNUmakefile | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/cckohn/GNUmakefile b/src/cckohn/GNUmakefile index 6cebc52131..2a67deee47 100644 --- a/src/cckohn/GNUmakefile +++ b/src/cckohn/GNUmakefile @@ -7,7 +7,7 @@ OBJ = cckohn.o cckohn_input.o cknew.o obftrans.o hbftrans.o \ bforthog.o fforth1.o fforth2.o denom.o top.o OBJ_OPTIMIZE = -USES_BLAS = +USES_BLAS = cknew.F SUBDIRS = bessel diff --git a/src/cckohn/bessel/GNUmakefile b/src/cckohn/bessel/GNUmakefile index 8507a7efa3..b5a4f26511 100644 --- a/src/cckohn/bessel/GNUmakefile +++ b/src/cckohn/bessel/GNUmakefile @@ -9,7 +9,7 @@ OBJ_OPTIMIZE = LIBRARY = libcckohn.a -USES_BLAS = +USES_BLAS = ubesplg.F include ../../config/makefile.h include ../../config/makelib.h From a18cc5382f9e5ea082dac6a361247772c67a941b Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 22:36:15 -0700 Subject: [PATCH 30/48] fix broken 64_to_32 conversion --- src/develop/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/develop/GNUmakefile b/src/develop/GNUmakefile index dc584a359c..665f2d48aa 100644 --- a/src/develop/GNUmakefile +++ b/src/develop/GNUmakefile @@ -11,7 +11,7 @@ LIBRARY = libtest.a -USES_BLAS = raktest.F rak20.F rak21.F rak22.F rak23.F jvltest.F rjhtrans.F cct_UHF.F rak25.F rak26.F rak27.F rak29.F rak30.F +USES_BLAS = raktest.F rak20.F rak21.F rak22.F rak23.F jvltest.F rjhtrans.F cct_UHF.F rak25.F rak26.F rak27.F rak29.F rak30.F jantest.F kgdtest.F uccsdtest.F include ../config/makefile.h include ../config/makelib.h From ab17ffdc90ecced3be752b6682803c8529dcdf81 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:51:27 -0700 Subject: [PATCH 31/48] 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 f420302b79f5dc620584673bccc15fdde986bf0a Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:51:56 -0700 Subject: [PATCH 32/48] 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 572c55594d269d8f926026df9e2fc0e02b4a069b Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:52:37 -0700 Subject: [PATCH 33/48] 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 549a4482bad4395ec420237ab7f9fe5539ce60e7 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:53:03 -0700 Subject: [PATCH 34/48] 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 b6350f8262a9803f6d8775561ab9fce222cdcd04 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:53:39 -0700 Subject: [PATCH 35/48] 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 1b2681be5b..ea123eb0c3 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 \ 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 3919f6e2da683a2ee3aa9f5f0aab532581f75d24 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:54:04 -0700 Subject: [PATCH 36/48] 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 80860936dc61933e4a82180d38602e7b5891c6cf Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:54:31 -0700 Subject: [PATCH 37/48] 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 d7fabd04f8e1d29f95b9cf90c27256cedab6b415 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:54:55 -0700 Subject: [PATCH 38/48] 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 5a0c2edb7f..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 + icsd_t1.F icsd_t2.F ccsd_t2_8.F ccsd_kernels.F sd_t2_8_loops.F LIB_DEFINES = -DDEBUG_PRINT From 7d1e73ba4b7a2db6b3890353ad8dada5a1ab7292 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:57:09 -0700 Subject: [PATCH 39/48] 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 1df2c321d1fbbd6efdc61eca349d52f7482386ad Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 11:58:13 -0700 Subject: [PATCH 40/48] 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 234031d0486ca64b720af8b8e2774dfcefbb90e3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 18:08:20 -0700 Subject: [PATCH 41/48] commit d265284a5ee2af838380ec7e4eaad11524acebfb not needed --- src/gradients/GNUmakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 From 6dd8888710c4b32d326943a065e4a07f924495c3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 14:00:52 -0700 Subject: [PATCH 42/48] 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 From 531cb0a724714dc2d00ea812094fb5e8903e1696 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 24 Oct 2023 23:15:00 -0700 Subject: [PATCH 43/48] 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 c1e55c243550f649c0afdb1935c49780cb2ed74f 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 44/48] 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 b4e7268c86a39a148918e0d6d2ff308827d40510 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 10:11:19 -0700 Subject: [PATCH 45/48] 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 d2307966fb47d05e16e0d9959caf932190252c35 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 10:12:53 -0700 Subject: [PATCH 46/48] 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 bf6f4591f4aae586113da9eb161f233a653d1a4f Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 10:14:55 -0700 Subject: [PATCH 47/48] 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 8b2ed80269a8d0407272bba08801633e937dd759 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 25 Oct 2023 10:20:52 -0700 Subject: [PATCH 48/48] 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