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Darwin-gnu-arm64.ssmp
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Darwin-gnu-arm64.ssmp
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#!/bin/bash
#
# CP2K Darwin arch file for a serial arm64 binary
# (https://www.cp2k.org/howto:compile_on_macos)
#
# Tested with: GNU 13.2.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621,
# LIBXC 6.2.2, OpenBLAS 0.3.26, SPGLIB 1.16.2,
# LIBGRPP 20231215
# on an Apple M1 (macOS 14.2.1 Sonoma)
#
# Usage: Source this arch file and then run make as instructed.
# Ensure the links in /usr/local/bin to the lastest gcc version.
#
# Last update: 15.01.2024
#
# \
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 $(command -v brew >/dev/null 2>&1); then \
brew install cmake; \
brew install coreutils; \
brew install fftw; \
brew install gcc; \
brew install libxc; \
brew install openblas; \
brew install pkg-config; \
brew install wget; \
else \
echo "ERROR: Homebrew installation not found"; \
echo ' Run: /bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/HEAD/install.sh)"'; \
cd ../..; \
return 1; \
fi; \
./install_cp2k_toolchain.sh -j${maxtasks} --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} \
--with-cmake=$(brew --prefix cmake) --with-fftw=$(brew --prefix fftw) --with-gcc=system \
--with-libxc=$(brew --prefix libxc) --with-libxsmm=no --with-openblas=$(brew --prefix openblas); \
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; \
echo "Run always the following command before using the CP2K binary"; \
echo " source ${PWD}/tools/toolchain/install/setup"; \
echo; \
return
# Set options
DO_CHECKS := no
TARGET_CPU := native
USE_LIBGRPP := 20231215
USE_LIBINT := 2.6.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_SPGLIB := 1.16.2
LMAX := 5
MAX_CONTR := 4
CC := gcc
CXX := g++
FC := gfortran
LD := gfortran
AR := ar -r -s
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
DFLAGS += -D__ACCELERATE
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_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_LIBGRPP),)
USE_LIBGRPP := $(strip $(USE_LIBGRPP))
LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
CFLAGS += -I$(LIBGRPP_INC)
DFLAGS += -D__LIBGRPP
LIBS += $(LIBGRPP_LIB)/liblibgrpp.a
endif
ifneq ($(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
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
FFTW_HOME := $(shell brew --prefix fftw)
CFLAGS += -I$(FFTW_HOME)/include
DFLAGS += -D__FFTW3
LIBS += $(FFTW_HOME)/lib/libfftw3_omp.a
LIBS += $(FFTW_HOME)/lib/libfftw3.a
OPENBLAS_HOME := $(shell brew --prefix openblas)
CFLAGS += -I$(OPENBLAS_HOME)/include
LIBS += $(OPENBLAS_HOME)/lib/libopenblas.a
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