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Darwin-gnu-arm64.psmp
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#!/bin/bash
#
# CP2K Darwin arch file for a parallel arm64 binary
# (https://www.cp2k.org/howto:compile_on_macos)
#
# Tested with: GNU 14.2.0 and OpenMPI 5.0.6 on an Apple M1 (macOS 15.3 Sequoia)
#
# Usage: Source this arch file and then run make as instructed.
# Ensure the links in /opt/homebrew/bin to the gcc version
# and "brew unlink openmpi" (or mpich) if installed.
#
# Last update: 12.02.2025
#
# \
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; \
rm -rf build; \
[[ -z "${mpi_implementation}" ]] && mpi_implementation="openmpi"; \
[[ -z "${target_cpu}" ]] && target_cpu="native"; \
if $(command -v brew >/dev/null 2>&1); then \
brew install cmake; \
brew install coreutils; \
brew install fftw; \
brew install gawk; \
brew install gcc; \
brew install gsed; \
brew install gsl; \
brew install hdf5; \
brew install libaec; \
brew install libxc; \
brew install ninja; \
brew install openblas; \
brew install pkg-config; \
brew install wget; \
brew install zlib; \
else \
echo "ERROR: Homebrew installation not found"; \
echo ' Run: /bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/HEAD/install.sh)"'; \
cd ../..; \
return 1; \
fi; \
./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} \
--with-cmake=$(brew --prefix cmake) --with-elpa=no --with-fftw=$(brew --prefix fftw) --with-gcc=system \
--with-gsl=$(brew --prefix gsl) --with-hdf5=$(brew --prefix hdf5) --with-libxc=$(brew --prefix libxc) \
--with-ninja=$(brew --prefix ninja) --with-openblas=$(brew --prefix openblas) --with-${mpi_implementation} \
--with-libsmeagol --with-libtorch=no --with-deepmd=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##*.} TARGET_CPU=${target_cpu}"; \
echo; \
echo "The Accelerate framework is used instead of OpenBLAS with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} TARGET_CPU=${target_cpu} USE_OPENBLAS="; \
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
TARGET_CPU := native
# Retrieve package versions
GNU_VER := $(shell gcc -dumpfullversion)
USE_COSMA := $(COSMA_VER)
USE_DFTD4 := $(DFTD4_VER)
USE_LIBGRPP := $(LIBGRPP_VER)
USE_LIBINT := $(LIBINT_VER)
USE_LIBSMEAGOL := $(LIBSMEAGOL_VER)
USE_LIBVORI := $(LIBVORI_VER)
USE_LIBXSMM := $(LIBXSMM_VER)
USE_OPENBLAS := $(OPENBLAS_VER)
USE_PLUMED := $(PLUMED_VER)
USE_SCALAPACK := $(SCALAPACK_VER)
USE_SIRIUS := $(SIRIUS_VER)
USE_SPFFT := $(SPFFT_VER)
USE_SPGLIB := $(SPGLIB_VER)
USE_SPLA := $(SPLA_VER)
USE_TREXIO := $(TREXIO_VER)
LMAX := 5
MAX_CONTR := 4
CC := mpicc
FC := mpifort
LD := mpifort
AR := ar -r -s
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
DFLAGS := -D__parallel
DFLAGS += -D__MPI_F08
DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
DFLAGS += -D__NO_STATM_ACCESS
INSTALL_PATH := $(PWD)/tools/toolchain/install
# Settings for regression testing
ifeq ($(DO_CHECKS), yes)
DFLAGS += -D__CHECK_DIAG
FCFLAGS_DEBUG := -fcheck=bounds,do,recursion,pointer
FCFLAGS_DEBUG += -fcheck=all,no-array-temps
# FCFLAGS_DEBUG += -ffpe-trap=invalid,overflow,zero
FCFLAGS_DEBUG += -fimplicit-none
FCFLAGS_DEBUG += -finit-derived
FCFLAGS_DEBUG += -finit-real=snan
FCFLAGS_DEBUG += -finit-integer=-42
FCFLAGS_DEBUG += -finline-matmul-limit=0
WFLAGS := -Werror=aliasing
WFLAGS += -Werror=ampersand
WFLAGS += -Werror=c-binding-type
WFLAGS += -Werror=conversion
WFLAGS += -Werror=intrinsic-shadow
WFLAGS += -Werror=intrinsics-std
WFLAGS += -Werror=line-truncation
WFLAGS += -Wrealloc-lhs
WFLAGS += -Werror=tabs
WFLAGS += -Werror=target-lifetime
WFLAGS += -Werror=underflow
WFLAGS += -Werror=unused-but-set-variable
WFLAGS += -Werror=unused-dummy-argument
WFLAGS += -Werror=unused-variable
endif
ifneq ($(USE_PLUMED),)
USE_PLUMED := $(strip $(USE_PLUMED))
PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
DFLAGS += -D__PLUMED2
LIBS += $(PLUMED_LIB)/libplumed.a
endif
ifneq ($(USE_LIBVORI),)
USE_LIBVORI := $(strip $(USE_LIBVORI))
LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
DFLAGS += -D__LIBVORI
LIBS += $(LIBVORI_LIB)/libvori.a
endif
LIBXC_HOME := $(shell brew --prefix libxc)
CFLAGS += -I$(LIBXC_HOME)/include
DFLAGS += -D__LIBXC
LIBS += -Wl,-rpath,$(LIBXC_HOME)/lib -L$(LIBXC_HOME)/lib -lxcf03 -lxc
ifneq ($(USE_DFTD4),)
USE_DFTD4 := $(strip $(USE_DFTD4))
DFTD4_INC := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/include
DFTD4_LIB := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/lib
CFLAGS += -I$(DFTD4_INC)/dftd4/GNU-$(GNU_VER)
DFLAGS += -D__DFTD4
LIBS += -L$(DFTD4_LIB) -ldftd4 -lmstore -lmulticharge -lmctc-lib
endif
ifneq ($(USE_LIBGRPP),)
USE_LIBGRPP := $(strip $(USE_LIBGRPP))
LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
LIBGRPP_INC += -I$(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include/libgrpp/GNU-$(GNU_VER)/fortran_modules
LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
CFLAGS += -I$(LIBGRPP_INC)
DFLAGS += -D__LIBGRPP
LIBS += $(LIBGRPP_LIB)/libgrpp.a
endif
ifneq ($(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
LIBS += $(LIBINT_LIB)/libint2.a
endif
ifneq ($(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
LIBS += $(SPGLIB_LIB)/libsymspg.a
endif
ifneq ($(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
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmmext.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
USE_GSL := ${GSL_VER}
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
PUGIXML_LIB := $(INSTALL_PATH)/pugixml-$(PUGIXML_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/sirius
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SIRIUS
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SIRIUS_LIB)/libsirius_cxx.a
LIBS += $(PUGIXML_LIB)/libpugixml.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
endif
ifneq ($(USE_SPFFT),)
USE_SPFFT := $(strip $(USE_SPFFT))
SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/include
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib
CFLAGS += -I$(SPFFT_INC)
DFLAGS += -D__SPFFT
LIBS += $(SPFFT_LIB)/libspfft.a
endif
ifneq ($(USE_SPLA),)
USE_SPLA := $(strip $(USE_SPLA))
SPLA_INC := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/include/spla
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib
CFLAGS += -I$(SPLA_INC)
DFLAGS += -D__SPLA
LIBS += $(SPLA_LIB)/libspla.a
endif
ifneq ($(USE_LIBSMEAGOL),)
USE_LIBSMEAGOL := $(strip $(USE_LIBSMEAGOL))
LIBSMEAGOL_LIB := $(INSTALL_PATH)/libsmeagol-$(USE_LIBSMEAGOL)/lib
LIBSMEAGOL_INC := $(INSTALL_PATH)/libsmeagol-$(USE_LIBSMEAGOL)/include
CFLAGS += -I$(LIBSMEAGOL_INC)
DFLAGS += -D__SMEAGOL
LIBS += $(LIBSMEAGOL_LIB)/libsmeagol.a
endif
HDF5_HOME := $(shell brew --prefix hdf5)
CFLAGS += -I$(HDF5_HOME)/include
DFLAGS += -D__HDF5
LIBS += $(HDF5_HOME)/lib/libhdf5_fortran.a
LIBS += $(HDF5_HOME)/lib/libhdf5_f90cstub.a
LIBS += $(HDF5_HOME)/lib/libhdf5.a
LIBS += $(shell brew --prefix zlib)/lib/libz.a
LIBS += $(shell brew --prefix libaec)/lib/libsz.a
ifneq ($(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
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
LIBS += $(COSMA_LIB)/libcosma.a
LIBS += $(COSMA_LIB)/libcosta.a
endif
FFTW_HOME := $(shell brew --prefix fftw)
CFLAGS += -I$(FFTW_HOME)/include
DFLAGS += -D__FFTW3
LIBS += $(FFTW_HOME)/lib/libfftw3_mpi.a
LIBS += $(FFTW_HOME)/lib/libfftw3_omp.a
LIBS += $(FFTW_HOME)/lib/libfftw3.a
USE_SCALAPACK := $(strip $(USE_SCALAPACK))
LIBS += $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib/libscalapack.a
GSL_HOME := $(shell brew --prefix gsl)
CFLAGS += -I$(GSL_HOME)/include
DFLAGS += -D__GSL
LIBS += $(GSL_HOME)/lib/libgsl.a
ifneq ($(USE_OPENBLAS),)
OPENBLAS_HOME := $(shell brew --prefix openblas)
CFLAGS += -I$(OPENBLAS_HOME)/include
LIBS += $(OPENBLAS_HOME)/lib/libopenblas.a
else
# Linking to the Accelerate framework instead of OpenBLAS is not the default
# because of failing tests
DFLAGS += -D__ACCELERATE
LIBS += -framework Accelerate
endif
ifneq ($(USE_TREXIO),)
USE_TREXIO := $(strip $(USE_TREXIO))
TREXIO_INC := $(INSTALL_PATH)/trexio-$(USE_TREXIO)/include
TREXIO_LIB := $(INSTALL_PATH)/trexio-$(USE_TREXIO)/lib
CFLAGS += -I$(TREXIO_INC)
DFLAGS += -D__TREXIO
LIBS += $(TREXIO_LIB)/libtrexio.a
endif
CFLAGS += $(DFLAGS)
FCFLAGS := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)
FCFLAGS += -fallow-argument-mismatch
FCFLAGS += -fbacktrace
FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008
LDFLAGS += $(FCFLAGS)
LIBS += -ldl -lstdc++
# End