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openmp for elpa

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edoapra 2026-02-26 16:27:59 -08:00
parent 881d7fd683
commit 195bed0241
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GPG key ID: 9E6A0B70826967BA
1 changed files with 13 additions and 4 deletions
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17
src/libext/elpa/build_elpa.sh
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@ -285,6 +285,9 @@ fi
if [[ ! -z "${BLASOPT}" ]]; then
MYLINK+=" ${BLASOPT} "
fi
if [[ ! -z "${USE_OPENMP}" ]]; then
export OMPFLAGS="--enable-openmp"
fi
if [[ ! -z "${ELPA_NVIDIA}" ]]; then
# check if we have nvcc in the PATH
if ! [ -x "$(command -v nvcc)" ]; then
@ -313,6 +316,7 @@ if [[ ! -z "${ELPA_NVIDIA}" ]]; then
exit 1
fi
MYLDFLAGS=-lstdc++
fi
echo MYFCFLAGS is $MYFCFLAGS
echo MYCFLAGS is $MYCFLAGS
@ -330,6 +334,7 @@ echo FC is $MPIF90 CC is $MPICC CXX is $MPICXX
$sixty4_int \
CFLAGS="$MYCFLAGS" \
FCFLAGS="$MYFCFLAGS" \
LDFLAGS="$MYLDFLAGS" \
--enable-option-checking=fatal \
--disable-dependency-tracking \
--disable-shared --enable-static \
@ -337,6 +342,7 @@ echo FC is $MPIF90 CC is $MPICC CXX is $MPICXX
--disable-detect-mpi-launcher \
${FORCETARGET} \
${GPUFLAGS} \
${OMPFLAGS} \
--prefix=${NWCHEM_TOP}/src/libext || { echo config libs failure; dump_build_env ; exit 1; }
unset FORCETARGET
unset LIBS
@ -351,7 +357,7 @@ make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-libLTLIBRARIES -j4 || { echo make
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-nobase_elpa_includeHEADERS || { echo make headers1 failure; dump_build_env ; exit 1; }
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-nobase_nodist_elpa_includeHEADERS || { echo make headers2 failure; dump_build_env ; exit 1; }
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-pkgconfigDATA || { echo make installpkg failure; dump_build_env ; exit 1; }
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-binPROGRAMS || { echo make instalbins failure; dump_build_env ; exit 1; }
if [[ "$?" != "0" ]]; then
echo " "
echo "Elpa compilation failed"
@ -362,7 +368,10 @@ if [[ "$?" != "0" ]]; then
fi
# make V=0 install
cp ${NWCHEM_TOP}/src/libext/lib/libelpa.a ${NWCHEM_TOP}/src/libext/lib/libnwc_elpa.a
cp -r ${NWCHEM_TOP}/src/libext/include/elpa-${SHORTVERSION} ${NWCHEM_TOP}/src/libext/include/elpa
if [[ ! -z "${USE_OPENMP}" ]]; then
ompsuffix="_openmp"
fi
cp ${NWCHEM_TOP}/src/libext/lib/libelpa${ompsuffix}.a ${NWCHEM_TOP}/src/libext/lib/libnwc_elpa.a
${NWCHEM_TOP}/src/libext/bin/elpa2_print_kernels${ompsuffix}
cp -r ${NWCHEM_TOP}/src/libext/include/elpa${ompsuffix}-${SHORTVERSION} ${NWCHEM_TOP}/src/libext/include/elpa
mkdir -p ${NWCHEM_TOP}/src/libext/lib/pkgconfig