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update elpa version & nvidia gpu support

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defining ELPA_NVIDIA=1
This commit is contained in:
edoapra 2026-02-10 18:09:29 -08:00
parent 655a9d7040
commit 820a52a2bb
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GPG key ID: 9E6A0B70826967BA
2 changed files with 33 additions and 8 deletions
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11
src/config/makefile.h
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@ -384,9 +384,16 @@ ifdef BUILD_ELPA
# endif
ifndef SCALAPACK_SIZE
SCALAPACK_SIZE=8
SCALAPACK_SIZE = 8
endif
ELPA := -L$(NWCHEM_TOP)/src/libext/lib -lnwc_elpa -I$(NWCHEM_TOP)/src/libext/include/elpa/modules
ifdef ELPA_NVIDIA
ifdef CUDA_ROOT
ELPA += -L$(CUDA_ROOT)/lib64
ELPA += $(shell PKG_CONFIG_PATH=$(NWCHEM_TOP)/src/libext/lib/pkgconfig pkg-config --libs-only-l elpa | sed -e 's/-lelpa//g')
ELPA += -lstdc++
endif
endif
ELPA=-L$(NWCHEM_TOP)/src/libext/lib -lnwc_elpa -I$(NWCHEM_TOP)/src/libext/include/elpa/modules
endif

30
src/libext/elpa/build_elpa.sh
View file

@ -1,8 +1,8 @@
#!/usr/bin/env bash
#set -v
arch=`uname -m`
#SHORTVERSION=2021.11.001
SHORTVERSION=2023.05.001
#SHORTVERSION=2023.05.001
SHORTVERSION=2025.06.002
VERSION=new_release_${SHORTVERSION}
echo mpif90 is `which mpif90`
if [ -f elpa-${VERSION}.tar.gz ]; then
@ -215,16 +215,16 @@ elif [[ ${FC_EXTRA} == gfortran ]] ; then
fi
if [[ "${GOTAVX}" == "Y" ]]; then
echo "using AVX instructions"
FORCETARGET=" --disable-sse-assembly --enable-avx --disable-avx2 --disable-avx512 "
FORCETARGET=" --disable-sse-assembly --enable-avx-kernels --disable-avx2 --disable-avx512 "
fi
if [[ "${GOTAVX2}" == "Y" ]]; then
echo "using AVX2 instructions"
FORCETARGET=" --enable-sse-assembly --enable-avx --enable-avx2 --disable-avx512 "
FORCETARGET=" --enable-sse-assembly --enable-avx-kernel2 --enable-avx2-kernels --disable-avx512 "
# CFLAGS+=" -mmmx -msse -msse2 -msse3 -mssse3 -msse4.1 -msse4.2 -maes -mavx -mfma -mavx2 "
fi
if [[ "${GOTAVX512}" == "Y" ]]; then
echo "using AVX512 instructions"
FORCETARGET=" --disable-sse-assembly --enable-avx --enable-avx2 --enable-avx512 "
FORCETARGET=" --disable-sse-assembly --enable-avx-kernels --enable-avx2-kernels --enable-avx512-kernels "
fi
fi #USE_HWOPT
if [[ `${CC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] ; then
@ -252,6 +252,20 @@ fi
if [[ ! -z "${BLASOPT}" ]]; then
MYLINK+=" ${BLASOPT} "
fi
if [[ ! -z "${ELPA_NVIDIA}" ]]; then
GPUFLAGS=--enable-nvidia-gpu-kernels
# GPUFLAGS+=" --with-default-real-kernel=nvidia_gpu "
if [[ ! -z "${CUDA_ROOT}" ]]; then
GPUFLAGS+=" --with-cuda-path=${CUDA_ROOT} "
else
echo " "
echo "Please specify location of CUDA installation"
echo "by setting the env. variable CUDA_ROOT"
echo " "
exit 1
fi
fi
echo MYFCFLAGS is $MYFCFLAGS
echo MYCFLAGS is $MYCFLAGS
echo 64ints is $sixty4_int
@ -272,6 +286,7 @@ echo FC is $MPIF90 CC is $MPICC CXX is $MPICXX
--disable-shared --enable-static \
--disable-c-tests \
${FORCETARGET} \
${GPUFLAGS} \
--prefix=${NWCHEM_TOP}/src/libext
unset FORCETARGET
unset LIBS
@ -284,7 +299,8 @@ echo MPIF90 is "$MPIF90"
if [[ "$USE_MANUALCPP" == 1 ]]; then echo @@@@ MANUALCPP @@@; fi
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-libLTLIBRARIES -j4
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-nobase_elpa_includeHEADERS
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-nobase_nodist_elpa_includeHEADERS
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-nobase_nodist_elpa_includeHEADERS
make FC=$MPIF90 CC=$MPICC CXX=$MPICXX install-pkgconfigDATA
if [[ "$?" != "0" ]]; then
echo " "
echo "Elpa compilation failed"
@ -297,3 +313,5 @@ fi
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
mkdir -p ${NWCHEM_TOP}/src/libext/lib/pkgconfig