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Merge pull request #918 from edoapra/flaccid-fraction

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NWChem: Open Source High-Performance Computational Chemistry 2023-12-08 10:35:08 -08:00 • committed by GitHub
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4 changed files with 55 additions and 4 deletions
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12
.github/workflows/github_actions.yml vendored
View file

@ -292,7 +292,7 @@ jobs:
armci_network: MPI-PR
nwchem_modules: "qmandpw qmd"
fc: gfortran-12
xcode_version: 15.0
xcode_version: 15.0.1
- os: macos-12
experimental: true
mpi_impl: openmpi
@ -398,6 +398,16 @@ jobs:
cc: gcc
blas: "brew_openblas"
blas_size: 4
- os: macos-13
experimental: true
mpi_impl: openmpi
armci_network: MPI-TS
nwchem_modules: "nwdft driver solvation"
fc: gfortran
cc: gcc
blas: "brew_openblas"
blas_size: 4
xcode_version: 15.0.1
fail-fast: false
env:
MPI_IMPL: ${{ matrix.mpi_impl }}

7
src/config/fix_xcode15.sh
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@ -5,8 +5,11 @@ if [[ $(uname -s) == "Darwin" ]]; then
if [[ $( [ $xcode_v -ge 15 ] && echo 1) ]] ; then
echo got xcode15
export GOT_XCODE15=1
export OMPI_FCFLAGS=" -Wl,-ld_classic "
export OMPI_CFLAGS=" -Wl,-ld_classic -Wno-unused-command-line-argument "
#figure out where the open-mpi libs are
OMPILIBDIR=$(brew --cellar)/../opt/open-mpi/lib
export OMPI_LDFLAGS=" -ld_classic -L$OMPILIBDIR"
# export OMPI_FCFLAGS=" -Wl,-ld_classic "
# export OMPI_CFLAGS=" -Wl,-ld_classic -Wno-unused-command-line-argument "
# export MPICH_FC="mpif90 -Wl,-ld_classic "
# export MPICH_CC="mpicc -Wl,-ld_classic "
# env|egrep MPICH_

15
src/cphf/cphf_solve2.F
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@ -48,6 +48,7 @@ c
external file_write_ga,file_read_ga, file_read_ga_info
integer vlen, nvirt, nmos(2), nbf_vecs, nsets
integer bases(2), nbases, nvec, ncol,ndata
integer gtype,a_nrow,a_ncol
character*255 title_vecs, basis_vecs
character*20 scftype_vecs
double precision residual
@ -428,6 +429,20 @@ c == copy solution (g_work) --> g_grad 2nd subspace===START
shift=3 ! skip first subspace that corresponds to g_b
m1=shift+1
m2=shift+nvec
call ga_inquire(g_grad, gtype, a_nrow, a_ncol)
if(m2.gt.a_ncol) then
if(ga_nodeid().eq.0)
W write(luout,*)
W ' cphf_solve2: g_grad wrong col indices',
M m2, ' gt ',a_ncol
chack
shift=a_ncol-1
if(ga_nodeid().eq.0)
W write(luout,*) ' cph_solve2: reset shift=',shift
m1=1
m2=nvec
! call errquit(' cphf_solve2: wrong patch indices',1,0)
endif
call ga_copy_patch('n',g_work,1,vlen,1 ,nvec,
& g_grad,1,vlen,m1,m2)
c == copy solution (g_work) --> g_grad 2nd subspace===END

25
src/cphf/cphf_solve3.F
View file

@ -855,6 +855,9 @@ c Date : 03-15-12
& g_grad_re(ncomp),
& g_grad_im(ncomp)
logical use_my_guess,lifetime
integer a_nrow,a_ncol
integer b_nrow,b_ncol
integer gtype
c Note.- use_my_guess, stored in rtdb and used
c to indicate if we are using a vector solution
c taken from a file or not
@ -889,10 +892,30 @@ c n1= [sum_i nocc(i)*nvir(i)] * ncomp
m1=shift+1
m2=shift+nvec
endif ! ------------------------if-use_my_guess--END
do ipm = 1,ncomp
do ipm = 1,ncomp
call ga_inquire(g_grad_re(ipm), gtype, a_nrow, a_ncol)
if(m1.gt.a_nrow.or.m2.gt.a_ncol) then
if(ga_nodeid().eq.0)
W write(luout,*)
W ' cphf_solve3: g_grad_re wrong col indices',
M m2, ' gt ',a_ncol
chack
shift=a_ncol-1
if(ga_nodeid().eq.0)
W write(luout,*) ' cph_solve2: reset shift=',shift
m1=1
m2=nvec
c call errquit(' cphf_solve3: wrong patch indices',1,0)
endif
call ga_copy_patch('n',g_grad_re(ipm),1,vlen,m1,m2,
$ g_work_re(ipm),1,vlen,1 ,nvec)
if (lifetime) then
call ga_inquire(g_grad_im(ipm), gtype, b_nrow, b_ncol)
if(1.gt.b_nrow.or.nvec.gt.b_ncol) then
write(luout,*) ipm,' g_grad_im wrong indices',1, nvec,
A ' gt ',b_nrow, b_ncol
call errquit(' cphf_solve3: wrong patch indices',2,0)
endif
call ga_copy_patch('n',g_grad_im(ipm),1,vlen,m1,m2,
$ g_work_im(ipm),1,vlen,1 ,nvec)
endif