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Enable again OpenMP for the ELPA toolchain build using the Intel compiler

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v2024.2 which seems to have fixed the issues with previous versions
This commit is contained in:
Matthias Krack 2024-06-28 15:38:11 +02:00
parent e85c93cda6
commit 866a03db65
2 changed files with 8 additions and 18 deletions
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13
arch/Linux-intel-x86_64.psmp
View file

@ -2,7 +2,7 @@
#
# CP2K (Intel/MKL x86_64) arch file for Linux clusters
#
# Tested with: Intel 22.2 , Intel MPI, Intel MKL,
# Tested with: Intel 22.2, 2021.13, Intel MPI, Intel MKL,
# LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2024.03.001,
# PLUMED 2.9.0, SPGLIB 2.3.1, LIBVORI 220621,
# GSL 2.7, COSMA 2.6.6, HDF5 1.14.2, SIRIUS 7.5.2,
@ -13,7 +13,7 @@
# Optionally, the Intel compiler version can be specified as argument.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 12.06.2024
# Last update: 27.06.2024
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
@ -88,7 +88,7 @@ ifeq ($(strip $(TARGET_CPU)), native)
else
CFLAGS := -O2 -fPIC -fp-model precise -funroll-loops -g -mtune=$(TARGET_CPU) -qopenmp -qopenmp-simd -traceback
endif
CFLAGS += -I/opt/intel/oneapi/compiler/latest/opt/compiler/include/intel64 -diag-disable=10448
CFLAGS += -diag-disable=10448
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
@ -108,7 +108,6 @@ ifeq ($(SHARED), yes)
LDFLAGS += -Wl,-rpath=$(CP2K_LIB)
LDFLAGS += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr
else
# LDFLAGS := -static-intel -static_mpi
LDFLAGS := -static-intel
endif
@ -131,14 +130,14 @@ endif
ifneq ($(USE_ELPA),)
USE_ELPA := $(strip $(USE_ELPA))
ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/include/elpa-$(USE_ELPA)
ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/include/elpa_openmp-$(USE_ELPA)
ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/lib
CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
DFLAGS += -D__ELPA
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa
LIBS += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa_openmp
else
LIBS += $(ELPA_LIB)/libelpa.a
LIBS += $(ELPA_LIB)/libelpa_openmp.a
endif
endif

13
tools/toolchain/scripts/stage5/install_elpa.sh
View file

@ -50,15 +50,6 @@ case "$with_elpa" in
fi
enable_openmp="no"
fi
if [ "${with_intel}" != "__DONTUSE__" ]; then
enable_openmp="no"
echo "OpenMP disabled for ELPA using the Intel compiler"
cflags="$(echo ${CFLAGS} | sed -e 's/[-a-z]*openmp[-a-z]*//g') -I/opt/intel/oneapi/compiler/latest/opt/compiler/include/intel64"
fcflags="$(echo ${FCFLAGS} | sed -e 's/[-a-z]*openmp[-a-z]*//g') -I/opt/intel/oneapi/compiler/latest/opt/compiler/include/intel64"
else
cflags=${CFLAGS}
fcflags=${FCFLAGS}
fi
if verify_checksums "${install_lock_file}"; then
echo "elpa-${elpa_ver} is already installed, skipping it."
@ -123,8 +114,8 @@ case "$with_elpa" in
CC=${MPICC} \
CXX=${MPICXX} \
CPP="cpp -E" \
FCFLAGS="${fcflags} ${MATH_CFLAGS} ${SCALAPACK_CFLAGS} ${AVX_flag} ${FMA_flag} ${SSE4_flag} ${AVX512_flags} -fno-lto" \
CFLAGS="${cflags} ${MATH_CFLAGS} ${SCALAPACK_CFLAGS} ${AVX_flag} ${FMA_flag} ${SSE4_flag} ${AVX512_flags} -fno-lto" \
FCFLAGS="${FCFLAGS} ${MATH_CFLAGS} ${SCALAPACK_CFLAGS} ${AVX_flag} ${FMA_flag} ${SSE4_flag} ${AVX512_flags} -fno-lto" \
CFLAGS="${CFLAGS} ${MATH_CFLAGS} ${SCALAPACK_CFLAGS} ${AVX_flag} ${FMA_flag} ${SSE4_flag} ${AVX512_flags} -fno-lto" \
CXXFLAGS="${CXXFLAGS} ${MATH_CFLAGS} ${SCALAPACK_CFLAGS} ${AVX_flag} ${FMA_flag} ${SSE4_flag} ${AVX512_flags} -fno-lto" \
LDFLAGS="-Wl,--allow-multiple-definition -Wl,--enable-new-dtags ${MATH_LDFLAGS} ${SCALAPACK_LDFLAGS} ${cray_ldflags} -lstdc++" \
LIBS="${SCALAPACK_LIBS} $(resolve_string "${MATH_LIBS}" "MPI")" \