diff --git a/arch/Linux-intel-x86_64.psmp b/arch/Linux-intel-x86_64.psmp index f619bbad01..9d2b53652f 100644 --- a/arch/Linux-intel-x86_64.psmp +++ b/arch/Linux-intel-x86_64.psmp @@ -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 += $(ELPA_LIB)/libelpa_openmp.a endif endif diff --git a/tools/toolchain/scripts/stage5/install_elpa.sh b/tools/toolchain/scripts/stage5/install_elpa.sh index bcc7ab76ae..1f90d4b3ba 100755 --- a/tools/toolchain/scripts/stage5/install_elpa.sh +++ b/tools/toolchain/scripts/stage5/install_elpa.sh @@ -50,15 +50,6 @@ case "$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")" \