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Linux-intel-x86_64.psmp
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Linux-intel-x86_64.psmp
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#!/bin/bash
#
# CP2K (Intel/MKL x86_64) arch file for Linux clusters
#
# Tested with: Intel 22.2 , Intel MPI, Intel MKL,
# LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2022.11.001,
# PLUMED 2.8.2, SPGLIB 1.16.2, LIBVORI 220621,
# GSL 2.7, COSMA 2.6.6
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
# Optionally, the Intel compiler version can be specified as argument.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 21.06.2023
#
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
echo "ERROR: Script ${0##*/} must be sourced"; \
echo "Usage: source ${0##*/}"; \
exit 1; \
fi; \
this_file=${BASH_SOURCE##*/}; \
cd tools/toolchain; \
[[ -z "${target_cpu}" ]] && target_cpu="native"; \
if [[ -n "${1}" ]]; then \
module add ${1}; \
module list; \
fi; \
./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-intelmpi --with-mkl --with-sirius=no --with-libtorch=no; \
source ./install/setup; \
cd ../..; \
echo; \
echo "Check the output above for error messages and consistency!"; \
echo; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
echo; \
echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
echo "or build CP2K only with shared libraries using"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} SHARED=yes"; \
echo "or build CP2K as a library with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
echo; \
echo "Run always the following command before using the CP2K binary"; \
echo " source ${PWD}/tools/toolchain/install/setup"; \
echo; \
return
# Set options
DO_CHECKS := no
SHARED := no
TARGET_CPU := native
USE_COSMA := 2.6.6
USE_ELPA := 2022.11.001
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
#USE_LIBTORCH := 1.12.1
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_LIBXSMM := 1.17
USE_PLUMED := 2.8.2
#USE_SIRIUS := 7.4.3
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0
SPFFT_VER := 1.0.6
SPLA_VER := 1.5.5
HDF5_VER := 1.12.0
# Only needed for LIBPEXSI
SCOTCH_VER := 6.0.0
SUPERLU_VER := 6.1.0
LMAX := 5
MAX_CONTR := 4
CC := mpiicc
FC := mpiifort
LD := mpiifort
AR := ar -r
ifeq ($(strip $(TARGET_CPU)), native)
CFLAGS := -O2 -fPIC -fp-model precise -funroll-loops -g -qopenmp -qopenmp-simd -traceback -xHost
else
CFLAGS := -O2 -fPIC -fp-model precise -funroll-loops -g -mtune=$(TARGET_CPU) -qopenmp -qopenmp-simd -traceback
endif
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__MKL
DFLAGS += -D__FFTW3
DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
INSTALL_PATH := $(PWD)/tools/toolchain/install
MKL_LIB := $(MKLROOT)/lib/intel64
ifeq ($(SHARED), yes)
LD_SHARED := $(FC) -shared
CFLAGS += -fPIC
LDFLAGS := -Wl,--enable-new-dtags
CP2K_LIB := $(PWD)/lib/$(ARCH)/$(ONEVERSION)
LDFLAGS += -Wl,-rpath=$(CP2K_LIB)
LDFLAGS += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr
else
LDFLAGS := -static-intel -static_mpi
endif
# Settings for regression testing
ifeq ($(DO_CHECKS), yes)
DFLAGS += -D__CHECK_DIAG
endif
ifneq ($(USE_PLUMED),)
USE_PLUMED := $(strip $(USE_PLUMED))
PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
DFLAGS += -D__PLUMED2
USE_GSL := 2.7
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel
else
LIBS += $(PLUMED_LIB)/libplumed.a
endif
endif
ifneq ($(USE_ELPA),)
USE_ELPA := $(strip $(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_openmp
else
LIBS += $(ELPA_LIB)/libelpa_openmp.a
endif
endif
ifneq ($(USE_LIBPEXSI),)
USE_LIBPEXSI := $(strip $(USE_LIBPEXSI))
SCOTCH_VER := $(strip $(SCOTCH_VER))
SUPERLU_VER := $(strip $(SUPERLU_VER))
LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
DFLAGS += -D__LIBPEXSI
LIBS += $(LIBPEXSI_LIB)/libpexsi.a
LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a
LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a
LIBS += $(SCOTCH_LIB)/libptscotch.a
LIBS += $(SCOTCH_LIB)/libptscotcherr.a
LIBS += $(SCOTCH_LIB)/libscotchmetis.a
LIBS += $(SCOTCH_LIB)/libscotch.a
endif
ifneq ($(USE_LIBVORI),)
USE_LIBVORI := $(strip $(USE_LIBVORI))
LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
DFLAGS += -D__LIBVORI
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori
else
LIBS += $(LIBVORI_LIB)/libvori.a
endif
endif
ifneq ($(USE_LIBXC),)
USE_LIBXC := $(strip $(USE_LIBXC))
LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
CFLAGS += -I$(LIBXC_INC)
DFLAGS += -D__LIBXC
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
else
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
endif
endif
ifneq ($(USE_LIBINT),)
USE_LIBINT := $(strip $(USE_LIBINT))
LMAX := $(strip $(LMAX))
LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
CFLAGS += -I$(LIBINT_INC)
DFLAGS += -D__LIBINT
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
else
LIBS += $(LIBINT_LIB)/libint2.a
LIBS += $(LIBINT_LIB)/libint2.a
endif
endif
ifneq ($(USE_SPGLIB),)
USE_SPGLIB := $(strip $(USE_SPGLIB))
SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
CFLAGS += -I$(SPGLIB_INC)
DFLAGS += -D__SPGLIB
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
else
LIBS += $(SPGLIB_LIB)/libsymspg.a
endif
endif
ifneq ($(USE_LIBXSMM),)
USE_LIBXSMM := $(strip $(USE_LIBXSMM))
LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
CFLAGS += -I$(LIBXSMM_INC)
DFLAGS += -D__LIBXSMM
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmm
else
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
endif
endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
HDF5_VER := $(strip $(HDF5_VER))
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
SPFFT_VER := $(strip $(SPFFT_VER))
SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
SPLA_VER := $(strip $(SPLA_VER))
SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SPFFT_INC)
CFLAGS += -I$(SPLA_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__HDF5
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SPFFT
DFLAGS += -D__SPLA
DFLAGS += -D__SIRIUS
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
LIBS += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
LIBS += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
LIBS += -Wl,-rpath=$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5
else
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SPLA_LIB)/libspla.a
LIBS += $(SPFFT_LIB)/libspfft.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
LIBS += $(HDF5_LIB)/libhdf5.a
endif
endif
ifneq ($(USE_COSMA),)
USE_COSMA := $(strip $(USE_COSMA))
COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
CFLAGS += -I$(COSMA_INC)
DFLAGS += -D__COSMA
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta
else
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
LIBS += $(COSMA_LIB)/libcosma.a
LIBS += $(COSMA_LIB)/libcosta.a
endif
endif
ifneq ($(USE_GSL),)
USE_GSL := $(strip $(USE_GSL))
GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
CFLAGS += -I$(GSL_INC)
DFLAGS += -D__GSL
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl
else
LIBS += $(GSL_LIB)/libgsl.a
endif
endif
ifeq ($(SHARED), yes)
LIBS += -Wl,-rpath=$(MKL_LIB) -L$(MKL_LIB) -lmkl_scalapack_lp64
LIBS += -Wl,--start-group
LIBS += -lmkl_intel_lp64
LIBS += -lmkl_sequential
LIBS += -lmkl_core
LIBS += -lmkl_blacs_intelmpi_lp64
LIBS += -Wl,--end-group
else
LIBS += $(MKL_LIB)/libmkl_scalapack_lp64.a
LIBS += -Wl,--start-group
LIBS += $(MKL_LIB)/libmkl_intel_lp64.a
LIBS += $(MKL_LIB)/libmkl_sequential.a
LIBS += $(MKL_LIB)/libmkl_core.a
LIBS += $(MKL_LIB)/libmkl_blacs_intelmpi_lp64.a
LIBS += -Wl,--end-group
endif
ifeq ($(shell [ $(shell ldd --version | head -n 1 | tr -s '.' '\n' | tail -n 1) -ge 27 ] && echo yes), yes)
ifneq ($(USE_LIBTORCH),)
USE_LIBTORCH := $(strip $(USE_LIBTORCH))
LIBTORCH_INC := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/include
LIBTORCH_LIB := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/lib
CFLAGS += -I$(LIBTORCH_INC)
DFLAGS += -D__LIBTORCH
LIBS += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch
endif
endif
CFLAGS += $(DFLAGS)
CFLAGS += -I$(MKLROOT)/include
CFLAGS += -I$(MKLROOT)/include/fftw
CXXFLAGS := $(CFLAGS) -std=c++14
FCFLAGS := $(CFLAGS)
FCFLAGS += -diag-disable=8291
FCFLAGS += -diag-disable=8293
FCFLAGS += -fpp
FCFLAGS += -fpscomp logicals
FCFLAGS += -free
FCFLAGS += -std08
LDFLAGS += $(FCFLAGS)
LDFLAGS_C := -nofor-main
LIBS += -lz -lstdc++
# Required due to memory leak that occurs if high optimisations are used
mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
$(FC) -c $(subst O2,O0,$(FCFLAGS)) $<
# Required due to SEGFAULTS occurring for higher optimisation levels
paw_basis_types.o: paw_basis_types.F
$(FC) -c $(subst O2,O1,$(FCFLAGS)) $<
# Reduce compilation time
hfx_contraction_methods.o: hfx_contraction_methods.F
$(FC) -c $(subst -O2,-O1,$(FCFLAGS)) $<
# End