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Add toolchain flag --with-amd to facilitate builds with the AMD AOCC … (
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,175 @@ | ||
| #!/bin/bash | ||
| # | ||
| # CP2K AMD arch file for a serial x86_64 binary | ||
| # | ||
| # Tested with: AMD AOCC 5.0.0 | ||
| # | ||
| # Usage: Source this arch file and then run make as instructed. | ||
| # | ||
| # Last update: 15.10.2024 | ||
| # | ||
| # \ | ||
| 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; \ | ||
| rm -rf build; \ | ||
| [[ -z "${target_cpu}" ]] && target_cpu="native"; \ | ||
| ./install_cp2k_toolchain.sh -j${maxtasks} --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} --with-amd --with-dftd4=no; \ | ||
| source ./install/setup; \ | ||
| cd ../..; \ | ||
| echo; \ | ||
| echo "Check the output above for error messages and consistency!"; \ | ||
| echo; \ | ||
| echo "If everything is OK, you can build a CP2K production binary with"; \ | ||
| echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} TARGET_CPU=${target_cpu}"; \ | ||
| echo "Further checks are performed, if DO_CHECKS=yes is added."; \ | ||
| echo; \ | ||
| return | ||
|
|
||
| # Set options | ||
| DO_CHECKS := no | ||
| TARGET_CPU := native | ||
|
|
||
| # Retrieve package versions | ||
| AMD_VER := $(shell clang -dumpversion) | ||
| #USE_DFTD4 := $(DFTD4_VER) | ||
| USE_FFTW := $(FFTW_VER) | ||
| USE_LIBGRPP := $(LIBGRPP_VER) | ||
| USE_LIBINT := $(LIBINT_VER) | ||
| USE_LIBVORI := $(LIBVORI_VER) | ||
| USE_LIBXC := $(LIBXC_VER) | ||
| USE_LIBXSMM := $(LIBXSMM_VER) | ||
| USE_OPENBLAS := $(OPENBLAS_VER) | ||
| USE_SPGLIB := $(SPGLIB_VER) | ||
|
|
||
| LMAX := 5 | ||
| MAX_CONTR := 4 | ||
|
|
||
| CC := clang | ||
| CXX := clang++ | ||
| FC := flang | ||
| LD := flang | ||
| AR := ar -r | ||
|
|
||
| ifeq ($(TARGET_CPU), generic) | ||
| CFLAGS := -O2 -fPIC -fopenmp -g -mtune=$(TARGET_CPU) | ||
| else | ||
| CFLAGS := -O2 -fPIC -fopenmp -g -march=$(TARGET_CPU) -mtune=$(TARGET_CPU) | ||
| endif | ||
| CFLAGS += -mllvm -enable-newgvn=true | ||
|
|
||
| DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) | ||
|
|
||
| INSTALL_PATH := $(PWD)/tools/toolchain/install | ||
|
|
||
| # Settings for regression testing | ||
| ifeq ($(DO_CHECKS), yes) | ||
| DFLAGS += -D__CHECK_DIAG | ||
| endif | ||
|
|
||
| ifneq ($(USE_LIBVORI),) | ||
| USE_LIBVORI := $(strip $(USE_LIBVORI)) | ||
| LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib | ||
| DFLAGS += -D__LIBVORI | ||
| LIBS += $(LIBVORI_LIB)/libvori.a | ||
| endif | ||
|
|
||
| ifneq ($(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 | ||
| LIBS += $(LIBXC_LIB)/libxcf03.a | ||
| LIBS += $(LIBXC_LIB)/libxc.a | ||
| endif | ||
|
|
||
| ifneq ($(USE_DFTD4),) | ||
| USE_DFTD4 := $(strip $(USE_DFTD4)) | ||
| DFTD4_INC := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/include | ||
| DFTD4_LIB := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/lib64 | ||
| CFLAGS += -I$(DFTD4_INC)/dftd4/AMD-$(AMD_VER) | ||
| DFLAGS += -D__DFTD4 | ||
| LIBS += $(DFTD4_LIB)/libdftd4.a | ||
| LIBS += $(DFTD4_LIB)/libmstore.a | ||
| LIBS += $(DFTD4_LIB)/libmulticharge.a | ||
| LIBS += $(DFTD4_LIB)/libmctc-lib.a | ||
| endif | ||
|
|
||
| ifneq ($(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 += $(LIBINT_LIB)/libint2.a | ||
| endif | ||
|
|
||
| ifneq ($(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$(LIBXSMM_INC) | ||
| DFLAGS += -D__LIBXSMM | ||
| ifeq ($(SHARED), yes) | ||
| LIBS += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmmext -lxsmm | ||
| else | ||
| LIBS += $(LIBXSMM_LIB)/libxsmmf.a | ||
| LIBS += $(LIBXSMM_LIB)/libxsmmext.a | ||
| LIBS += $(LIBXSMM_LIB)/libxsmm.a | ||
| endif | ||
| endif | ||
|
|
||
| ifneq ($(USE_FFTW),) | ||
| USE_FFTW := $(strip $(USE_FFTW)) | ||
| FFTW_INC := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include | ||
| FFTW_LIB := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib | ||
| CFLAGS += -I$(FFTW_INC) | ||
| DFLAGS += -D__FFTW3 | ||
| LIBS += $(FFTW_LIB)/libfftw3_omp.a | ||
| LIBS += $(FFTW_LIB)/libfftw3.a | ||
| endif | ||
|
|
||
| ifneq ($(USE_OPENBLAS),) | ||
| USE_OPENBLAS := $(strip $(USE_OPENBLAS)) | ||
| OPENBLAS_INC := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include | ||
| OPENBLAS_LIB := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib | ||
| CFLAGS += -I$(OPENBLAS_INC) | ||
| LIBS += $(OPENBLAS_LIB)/libopenblas.a | ||
| endif | ||
|
|
||
| CFLAGS += $(DFLAGS) $(CFLAGS_DEBUG) | ||
|
|
||
| FCFLAGS := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS) | ||
| FCFLAGS += -ffree-form | ||
| FCFLAGS += -Mbackslash | ||
|
|
||
| LDFLAGS += $(FCFLAGS) | ||
| LDFLAGS_C := -fno-fortran-main | ||
|
|
||
| LIBS += -Wl,--whole-archive -lpthread -ldl -Wl,--no-whole-archive -lstdc++ | ||
|
|
||
| # End |
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