mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 14:15:19 -04:00
193 lines
6.4 KiB
Bash
193 lines
6.4 KiB
Bash
#!/bin/bash
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#
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# CP2K (GNU aarch64) arch file for a serial static ARM64 binary
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#
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# Tested with: GNU 14.1.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621,
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# LIBXC 6.2.2, OpenBLAS 0.3.27, SPGLIB 2.3.1, DFTD4 3.6.0,
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# LIBGRPP 20231225
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#
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# Usage: Source this arch file and then run make as instructed.
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#
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# Last update: 04.08.2024
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#
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# \
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if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
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echo "ERROR: Script ${0##*/} must be sourced"; \
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echo "Usage: source ${0##*/}"; \
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exit 1; \
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fi; \
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this_file=${BASH_SOURCE##*/}; \
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cd tools/toolchain; \
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rm -rf build; \
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[[ -z "${target_cpu}" ]] && target_cpu="native"; \
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./install_cp2k_toolchain.sh -j${maxtasks} --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} --with-gcc --with-libxsmm=no; \
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source ./install/setup; \
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cd ../..; \
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echo; \
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echo "Check the output above for error messages and consistency!"; \
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echo; \
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echo "If everything is OK, you can build a CP2K production binary with"; \
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echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
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echo "Further checks are performed, if DO_CHECKS=yes is added."; \
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echo; \
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return
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# Set options
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DO_CHECKS := no
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TARGET_CPU := native
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GNU_VER := $(shell gcc -dumpfullversion)
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USE_DFTD4 := 3.6.0
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USE_FFTW := 3.3.10
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USE_LIBGRPP := 20231225
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USE_LIBINT := 2.6.0
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USE_LIBVORI := 220621
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USE_LIBXC := 6.2.2
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USE_OPENBLAS := 0.3.27
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USE_SPGLIB := 2.3.1
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LMAX := 5
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MAX_CONTR := 4
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CC := gcc
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CXX := g++
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FC := gfortran
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LD := gfortran
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AR := ar -r
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CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
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DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
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INSTALL_PATH := $(PWD)/tools/toolchain/install
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# Settings for regression testing
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ifeq ($(DO_CHECKS), yes)
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DFLAGS += -D__CHECK_DIAG
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# CFLAGS_DEBUG := -fsanitize=address
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CFLAGS_DEBUG := -fsanitize=leak
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FCFLAGS_DEBUG := -fcheck=bounds,do,recursion,pointer
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FCFLAGS_DEBUG += -fcheck=all,no-array-temps
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FCFLAGS_DEBUG += -ffpe-trap=invalid,overflow,zero
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FCFLAGS_DEBUG += -fimplicit-none
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FCFLAGS_DEBUG += -finit-derived
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FCFLAGS_DEBUG += -finit-real=snan
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FCFLAGS_DEBUG += -finit-integer=-42
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FCFLAGS_DEBUG += -finline-matmul-limit=0
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WFLAGS := -Werror=aliasing
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WFLAGS += -Werror=ampersand
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WFLAGS += -Werror=c-binding-type
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WFLAGS += -Werror=conversion
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WFLAGS += -Werror=intrinsic-shadow
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WFLAGS += -Werror=intrinsics-std
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WFLAGS += -Werror=line-truncation
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WFLAGS += -Wrealloc-lhs
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WFLAGS += -Werror=tabs
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WFLAGS += -Werror=target-lifetime
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WFLAGS += -Werror=underflow
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WFLAGS += -Werror=unused-but-set-variable
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WFLAGS += -Werror=unused-dummy-argument
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WFLAGS += -Werror=unused-variable
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endif
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ifneq ($(USE_LIBVORI),)
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USE_LIBVORI := $(strip $(USE_LIBVORI))
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LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
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DFLAGS += -D__LIBVORI
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LIBS += $(LIBVORI_LIB)/libvori.a
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endif
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ifneq ($(USE_LIBXC),)
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USE_LIBXC := $(strip $(USE_LIBXC))
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LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
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LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
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CFLAGS += -I$(LIBXC_INC)
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DFLAGS += -D__LIBXC
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LIBS += $(LIBXC_LIB)/libxcf03.a
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LIBS += $(LIBXC_LIB)/libxc.a
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endif
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ifneq ($(USE_DFTD4),)
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USE_DFTD4 := $(strip $(USE_DFTD4))
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DFTD4_INC := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/include
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DFTD4_LIB := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/lib
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CFLAGS += -I$(DFTD4_INC)/dftd4/GNU-$(GNU_VER)
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DFLAGS += -D__DFTD4
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath=$(DFTD4_LIB) -L$(DFTD4_LIB) -ldftd4 -lmstore -lmulticharge -lmctc-lib
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else
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LIBS += $(DFTD4_LIB)/libdftd4.a
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LIBS += $(DFTD4_LIB)/libmstore.a
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LIBS += $(DFTD4_LIB)/libmulticharge.a
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LIBS += $(DFTD4_LIB)/libmctc-lib.a
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endif
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endif
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ifneq ($(USE_LIBGRPP),)
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USE_LIBGRPP := $(strip $(USE_LIBGRPP))
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LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
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LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
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CFLAGS += -I$(LIBGRPP_INC)
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DFLAGS += -D__LIBGRPP
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LIBS += $(LIBGRPP_LIB)/liblibgrpp.a
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endif
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ifneq ($(USE_LIBINT),)
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USE_LIBINT := $(strip $(USE_LIBINT))
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LMAX := $(strip $(LMAX))
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LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
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LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
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CFLAGS += -I$(LIBINT_INC)
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DFLAGS += -D__LIBINT
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LIBS += $(LIBINT_LIB)/libint2.a
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LIBS += $(LIBINT_LIB)/libint2.a
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endif
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ifneq ($(USE_SPGLIB),)
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USE_SPGLIB := $(strip $(USE_SPGLIB))
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SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
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SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
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CFLAGS += -I$(SPGLIB_INC)
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DFLAGS += -D__SPGLIB
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LIBS += $(SPGLIB_LIB)/libsymspg.a
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endif
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ifneq ($(USE_FFTW),)
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USE_FFTW := $(strip $(USE_FFTW))
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FFTW_INC := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include
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FFTW_LIB := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib
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CFLAGS += -I$(FFTW_INC)
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DFLAGS += -D__FFTW3
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LIBS += $(FFTW_LIB)/libfftw3_omp.a
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LIBS += $(FFTW_LIB)/libfftw3.a
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endif
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ifneq ($(USE_OPENBLAS),)
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USE_OPENBLAS := $(strip $(USE_OPENBLAS))
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OPENBLAS_INC := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
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OPENBLAS_LIB := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib
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CFLAGS += -I$(OPENBLAS_INC)
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LIBS += $(OPENBLAS_LIB)/libopenblas.a
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endif
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CFLAGS += $(DFLAGS) $(CFLAGS_DEBUG)
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FCFLAGS := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)
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ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
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FCFLAGS += -fallow-argument-mismatch
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endif
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FCFLAGS += -fbacktrace
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FCFLAGS += -ffree-form
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FCFLAGS += -ffree-line-length-none
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FCFLAGS += -fno-omit-frame-pointer
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FCFLAGS += -std=f2008
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# The LeakSanitizer does not work with static linking
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ifeq ($(DO_CHECKS), yes)
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LDFLAGS += $(FCFLAGS)
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else
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LDFLAGS += $(FCFLAGS) -static
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endif
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LIBS += -Wl,--whole-archive -lpthread -Wl,--no-whole-archive -ldl -lstdc++
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# End
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