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Merge pull request #896 from edoapra/flaccid-fraction
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64_to_32 updates
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nwchemgit committed Oct 26, 2023
2 parents 52081a4 + 301eba7 commit db970c5
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Showing 23 changed files with 111 additions and 28 deletions.
39 changes: 39 additions & 0 deletions .github/workflows/check_64_to_32.yml
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@@ -0,0 +1,39 @@
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-latest
steps:
- 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




4 changes: 2 additions & 2 deletions src/config/32_to_64
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Expand Up @@ -25,14 +25,14 @@ fi
perlscript=${NWCHEM_TOP}/src/config/32_to_64.pl


JOB_LIMIT=4
JOB_LIMIT=6

njob=0

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++
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14 changes: 7 additions & 7 deletions src/gradients/grad_force.F
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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)
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2 changes: 1 addition & 1 deletion src/nwpw/band/lib/psi/GNUmakefile
Original file line number Diff line number Diff line change
Expand Up @@ -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 =

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2 changes: 1 addition & 1 deletion src/nwpw/nwpwlib/ion/GNUmakefile
Original file line number Diff line number Diff line change
Expand Up @@ -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 =

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2 changes: 1 addition & 1 deletion src/nwpw/nwpwlib/utilities/GNUmakefile
Original file line number Diff line number Diff line change
Expand Up @@ -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 =

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2 changes: 1 addition & 1 deletion src/nwpw/pspw/charge/GNUmakefile
Original file line number Diff line number Diff line change
Expand Up @@ -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 =

Expand Down
2 changes: 1 addition & 1 deletion src/nwpw/pspw/cpsd/GNUmakefile
Original file line number Diff line number Diff line change
Expand Up @@ -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 =

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2 changes: 1 addition & 1 deletion src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile
Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@

LIBRARY = libpspw.a

USES_BLAS = vdw-DF.F
USES_BLAS = vdw-DF.F vdw_DF_kernel.F


LIB_DEFINES =
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2 changes: 1 addition & 1 deletion src/nwpw/pspw/makepsi/GNUmakefile
Original file line number Diff line number Diff line change
Expand Up @@ -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 =

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4 changes: 2 additions & 2 deletions src/peigs/comm/GNUmakefile
Original file line number Diff line number Diff line change
Expand Up @@ -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

Expand Down
4 changes: 2 additions & 2 deletions src/peigs/ctof/GNUmakefile
Original file line number Diff line number Diff line change
Expand Up @@ -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 $<

2 changes: 1 addition & 1 deletion src/tce/ccsd/GNUmakefile
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down
12 changes: 6 additions & 6 deletions src/tce/cr-eomccsd_t/GNUmakefile
Original file line number Diff line number Diff line change
Expand Up @@ -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


Expand Down
Empty file modified src/tce/cr-eomccsd_t/cr_ccsd_t_E_6dts.F
100755 → 100644
Empty file.
Empty file modified src/tce/cr-eomccsd_t/cr_ccsd_t_N_6dts.F
100755 → 100644
Empty file.
Empty file modified src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts.F
100755 → 100644
Empty file.
Empty file modified src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts_d4d5_parallel.F
100755 → 100644
Empty file.
Empty file modified src/tce/cr-eomccsd_t/creomccsd_t_n2_mem_6dts.F
100755 → 100644
Empty file.
Empty file modified src/tce/cr-eomccsd_t/q3rexpt2_6dts.F
100755 → 100644
Empty file.
2 changes: 1 addition & 1 deletion src/tce/ducc/GNUmakefile
Original file line number Diff line number Diff line change
Expand Up @@ -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

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23 changes: 23 additions & 0 deletions travis/check_64_to_32.sh
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@@ -0,0 +1,23 @@
#!/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
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
21 changes: 21 additions & 0 deletions travis/pkg_cleanup.sh
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@@ -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

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