mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 22:25:32 -04:00
Delete outdated arch files
This commit is contained in:
Matthias Krack
parent
42d1e6b4da
commit
68d95bacfe
2 changed files with 0 additions and 917 deletions
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@ -1,458 +0,0 @@
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#!/bin/bash
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#
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# CP2K arch file for JURECA at FZ Juelich (2 AMD EPYC 7742 CPUs per node)
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#
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# Tested with: GNU 11.3.0, ParaStationMPI,
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# ScaLAPACK 2.2.1, OpenBLAS 0.3.28,
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# FFTW 3.3.10, COSMA 2.6.6,
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# ELPA 2024.03.001, HDF5 1.14.2,
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# LIBINT 2.6.0, LIBPEXSI 1.2.0,
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# LIBXC 6.2.2, LIBVORI 220621,
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# LIBXSMM 1.17, PLUMED 2.9.0,
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# SIRIUS 7.5.2, SPGLIB 2.3.1
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#
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# Usage: Source this arch file and then run make as instructed.
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# A full toolchain installation is performed as default.
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# Replace or adapt the "module add" commands below if needed.
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#
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# Last update: 12.08.2024
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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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module purge; \
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module add GCC/11.3.0; \
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module add ParaStationMPI/5.8.0-1-mt; \
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module list; \
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module save cp2k_jureca_cpu_psmp; \
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echo "To load the required modules in your batch job script, use:"; \
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echo " module restore cp2k_jureca_cpu_psmp"; \
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cd tools/toolchain; \
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rm -rf build; \
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./install_cp2k_toolchain.sh --enable-cuda=no --install-all -j32 --no-arch-files --with-gcc=system --with-mpich=system; \
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cd ../..; \
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printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
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source ${PWD}/tools/toolchain/install/setup; \
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printf "done\n"; \
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echo "Check the output above for error messages and consistency!"; \
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echo; \
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echo "If everything is OK, you can build a CP2K production binary with"; \
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echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
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echo; \
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echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
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echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
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echo "or build CP2K as a library with"; \
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echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
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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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SHARED := no
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TARGET_CPU := native
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USE_ACC := no
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USE_COSMA := 2.6.6
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USE_ELPA := 2024.03.001
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USE_FFTW := 3.3.10
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USE_HDF5 := 1.14.2
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USE_LIBINT := 2.6.0
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USE_LIBPEXSI := 1.2.0
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USE_LIBTORCH := 1.12.1
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USE_LIBVORI := 220621
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USE_LIBXC := 6.2.2
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USE_LIBXSMM := 1.17
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USE_OPENBLAS := 0.3.28
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USE_PLUMED := 2.9.0
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USE_QUIP := 0.9.10
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USE_SCALAPACK := 2.2.1
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USE_SIRIUS := 7.5.2
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USE_SPGLIB := 2.3.1
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# Only needed for SIRIUS
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LIBVDWXC_VER := 0.4.0
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SPFFT_VER := 1.0.6
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SPLA_VER := 1.5.5
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# Only needed for LIBPEXSI
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SCOTCH_VER := 6.0.0
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SUPERLU_VER := 6.1.0
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LMAX := 5
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MAX_CONTR := 4
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ifeq ($(USE_ACC), yes)
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GPUVER := A100
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OFFLOAD_TARGET := cuda
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OFFLOAD_CC := nvcc
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endif
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CC := mpicc
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CXX := mpicxx
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FC := mpifort
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LD := mpifort
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AR := ar -r
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# cc, CC, and ftn include already the proper -march flag
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CFLAGS := -O2 -fPIC -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
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DFLAGS := -D__parallel
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DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
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INSTALL_PATH := $(PWD)/tools/toolchain/install
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ifeq ($(SHARED), yes)
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LD_SHARED := $(FC) -shared
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CFLAGS += -fPIC
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LDFLAGS := -Wl,--enable-new-dtags
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CP2K_LIB := $(PWD)/lib/$(ARCH)/$(ONEVERSION)
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LDFLAGS += -Wl,-rpath=$(CP2K_LIB)
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LDFLAGS += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr
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endif
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# Settings for regression testing
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ifeq ($(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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ifeq ($(USE_ACC), yes)
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DFLAGS += -D__DBCSR_ACC
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DFLAGS += -D__OFFLOAD_CUDA
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# Possibly no performance gain with PW_CUDA currently
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DFLAGS += -D__NO_OFFLOAD_PW
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endif
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ifneq ($(USE_PLUMED),)
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USE_PLUMED := $(strip $(USE_PLUMED))
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PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
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DFLAGS += -D__PLUMED2
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USE_GSL := 2.7
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath=$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel
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else
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LIBS += $(PLUMED_LIB)/libplumed.a
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endif
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endif
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ifneq ($(USE_ELPA),)
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USE_ELPA := $(strip $(USE_ELPA))
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ifeq ($(USE_ACC), yes)
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TARGET := nvidia
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DFLAGS += -D__ELPA_NVIDIA_GPU
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else
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TARGET := cpu
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endif
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ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa_openmp-$(USE_ELPA)
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ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
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CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
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DFLAGS += -D__ELPA
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa_openmp
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else
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LIBS += $(ELPA_LIB)/libelpa_openmp.a
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endif
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endif
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ifneq ($(USE_QUIP),)
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USE_QUIP := $(strip $(USE_QUIP))
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QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
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QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
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CFLAGS += -I$(QUIP_INC)
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DFLAGS += -D__QUIP
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LIBS += $(QUIP_LIB)/libquip_core.a
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LIBS += $(QUIP_LIB)/libatoms.a
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LIBS += $(QUIP_LIB)/libFoX_sax.a
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LIBS += $(QUIP_LIB)/libFoX_common.a
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LIBS += $(QUIP_LIB)/libFoX_utils.a
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LIBS += $(QUIP_LIB)/libFoX_fsys.a
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endif
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ifneq ($(USE_LIBPEXSI),)
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USE_LIBPEXSI := $(strip $(USE_LIBPEXSI))
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SCOTCH_VER := $(strip $(SCOTCH_VER))
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SUPERLU_VER := $(strip $(SUPERLU_VER))
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LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
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LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
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SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
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SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
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SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
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SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
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CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
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DFLAGS += -D__LIBPEXSI
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LIBS += $(LIBPEXSI_LIB)/libpexsi.a
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LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a
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LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a
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LIBS += $(SCOTCH_LIB)/libptscotch.a
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LIBS += $(SCOTCH_LIB)/libptscotcherr.a
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LIBS += $(SCOTCH_LIB)/libscotchmetis.a
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LIBS += $(SCOTCH_LIB)/libscotch.a
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endif
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ifneq ($(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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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath=$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori
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else
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LIBS += $(LIBVORI_LIB)/libvori.a
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endif
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endif
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ifneq ($(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$(LIBXC_INC)
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DFLAGS += -D__LIBXC
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
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else
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LIBS += $(LIBXC_LIB)/libxcf03.a
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LIBS += $(LIBXC_LIB)/libxc.a
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endif
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endif
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ifneq ($(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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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
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else
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LIBS += $(LIBINT_LIB)/libint2.a
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endif
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endif
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|
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ifneq ($(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$(SPGLIB_INC)
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DFLAGS += -D__SPGLIB
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ifeq ($(SHARED), yes)
|
||||
LIBS += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
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||||
else
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LIBS += $(SPGLIB_LIB)/libsymspg.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_LIBXSMM),)
|
||||
USE_LIBXSMM := $(strip $(USE_LIBXSMM))
|
||||
LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
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||||
LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
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||||
CFLAGS += -I$(LIBXSMM_INC)
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DFLAGS += -D__LIBXSMM
|
||||
ifeq ($(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))
|
||||
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
|
||||
SPLA_VER := $(strip $(SPLA_VER))
|
||||
SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
|
||||
ifeq ($(USE_ACC), yes)
|
||||
DFLAGS += -D__OFFLOAD_GEMM
|
||||
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda
|
||||
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda
|
||||
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
|
||||
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
|
||||
else
|
||||
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
|
||||
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
|
||||
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
|
||||
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
|
||||
endif
|
||||
CFLAGS += -I$(LIBVDWXC_INC)
|
||||
CFLAGS += -I$(SPFFT_INC)
|
||||
CFLAGS += -I$(SPLA_INC)
|
||||
CFLAGS += -I$(SIRIUS_INC)
|
||||
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
|
||||
else
|
||||
LIBS += $(SIRIUS_LIB)/libsirius.a
|
||||
LIBS += $(SPLA_LIB)/libspla.a
|
||||
LIBS += $(SPFFT_LIB)/libspfft.a
|
||||
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_HDF5),)
|
||||
USE_HDF5 := $(strip $(USE_HDF5))
|
||||
HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
|
||||
CFLAGS += -I$(HDF5_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
ifeq ($(SHARED), yes)
|
||||
LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5
|
||||
else
|
||||
LIBS += $(HDF5_LIB)/libhdf5_fortran.a
|
||||
LIBS += $(HDF5_LIB)/libhdf5_f90cstub.a
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_COSMA),)
|
||||
USE_COSMA := $(strip $(USE_COSMA))
|
||||
ifeq ($(USE_ACC), yes)
|
||||
USE_COSMA := $(USE_COSMA)-cuda
|
||||
endif
|
||||
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
|
||||
ifeq ($(USE_ACC), yes)
|
||||
LIBS += -lTiled-MM
|
||||
endif
|
||||
else
|
||||
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
|
||||
LIBS += $(COSMA_LIB)/libcosma.a
|
||||
LIBS += $(COSMA_LIB)/libcosta.a
|
||||
ifeq ($(USE_ACC), yes)
|
||||
LIBS += $(COSMA_LIB)/libTiled-MM.a
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(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$(FFTW_INC)
|
||||
DFLAGS += -D__FFTW3
|
||||
ifeq ($(SHARED), yes)
|
||||
LIBS += -Wl,-rpath=$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp -lfftw3
|
||||
else
|
||||
LIBS += $(FFTW_LIB)/libfftw3_mpi.a
|
||||
LIBS += $(FFTW_LIB)/libfftw3_omp.a
|
||||
LIBS += $(FFTW_LIB)/libfftw3.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_SCALAPACK),)
|
||||
SCALAPACK_LIB := $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib
|
||||
ifeq ($(SHARED), yes)
|
||||
LIBS += -Wl,-rpath=$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack
|
||||
else
|
||||
LIBS += $(SCALAPACK_LIB)/libscalapack.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(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 += $(GSL_LIB)/libgsl.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(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$(OPENBLAS_INC)
|
||||
ifeq ($(SHARED), yes)
|
||||
LIBS += -Wl,-rpath=$(OPENBLAS_LIB) -L$(OPENBLAS_LIB) -lopenblas
|
||||
else
|
||||
LIBS += $(OPENBLAS_LIB)/libopenblas.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifeq ($(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$(LIBTORCH_INC)
|
||||
DFLAGS += -D__LIBTORCH
|
||||
ifeq ($(USE_ACC), yes)
|
||||
LIBS += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch
|
||||
# LIBS += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -lc10_cuda -ltorch_cpu -ltorch_cuda -ltorch
|
||||
else
|
||||
LIBS += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
|
||||
CFLAGS += $(DFLAGS)
|
||||
|
||||
FCFLAGS := $(CFLAGS)
|
||||
ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
|
||||
FCFLAGS += -fallow-argument-mismatch
|
||||
endif
|
||||
FCFLAGS += -fbacktrace
|
||||
FCFLAGS += -ffree-form
|
||||
FCFLAGS += -ffree-line-length-none
|
||||
FCFLAGS += -fno-omit-frame-pointer
|
||||
FCFLAGS += -std=f2008
|
||||
|
||||
ifneq ($(CUDA_HOME),)
|
||||
CFLAGS += -I$(CUDA_HOME)/include
|
||||
FCFLAGS += -I$(CUDA_HOME)/include
|
||||
CUDA_LIB := $(CUDA_HOME)/lib64
|
||||
LDFLAGS += $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
|
||||
else
|
||||
LDFLAGS += $(FCFLAGS)
|
||||
endif
|
||||
|
||||
CFLAGS += $(CFLAGS) -std=c11
|
||||
CXXFLAGS := $(CFLAGS) -std=c++14
|
||||
ifeq ($(USE_ACC), yes)
|
||||
OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler='-fopenmp' -allow-unsupported-compiler -arch sm_80 -g --std=c++11
|
||||
LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
|
||||
endif
|
||||
|
||||
LIBS += -lz -ldl -lpthread -lstdc++
|
||||
|
||||
# End
|
||||
|
|
@ -1,459 +0,0 @@
|
|||
#!/bin/bash
|
||||
#
|
||||
# CP2K arch file for JURECA at FZ Juelich (2 AMD EPYC 7742 CPUs and 4 A100 GPUs per node)
|
||||
#
|
||||
# Tested with: GNU 11.3.0, ParaStationMPI,
|
||||
# ScaLAPACK 2.2.1, OpenBLAS 0.3.28,
|
||||
# FFTW 3.3.10, COSMA 2.6.6,
|
||||
# ELPA 2024.03.001, HDF5 1.14.2,
|
||||
# LIBINT 2.6.0, LIBPEXSI 1.2.0,
|
||||
# LIBXC 6.2.2, LIBVORI 220621,
|
||||
# LIBXSMM 1.17, PLUMED 2.9.0,
|
||||
# SIRIUS 7.5.2, SPGLIB 2.3.1
|
||||
#
|
||||
# Usage: Source this arch file and then run make as instructed.
|
||||
# A full toolchain installation is performed as default.
|
||||
# Replace or adapt the "module add" commands below if needed.
|
||||
#
|
||||
# Last update: 12.08.2024
|
||||
#
|
||||
# \
|
||||
if [ "${0}" = "${BASH_SOURCE}" ]; then \
|
||||
echo "ERROR: Script ${0##*/} must be sourced"; \
|
||||
echo "Usage: source ${0##*/}"; \
|
||||
exit 1; \
|
||||
fi; \
|
||||
this_file=${BASH_SOURCE##*/}; \
|
||||
module purge; \
|
||||
module add GCC/11.3.0; \
|
||||
module add ParaStationMPI/5.8.0-1-mt; \
|
||||
module add CUDA/11.7; \
|
||||
module list; \
|
||||
module save cp2k_jureca_gpu_psmp; \
|
||||
echo "To load the required modules in your batch job script, use:"; \
|
||||
echo " module restore cp2k_jureca_gpu_psmp"; \
|
||||
cd tools/toolchain; \
|
||||
rm -rf build; \
|
||||
./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=A100 --install-all -j32 --no-arch-files --with-gcc=system --with-mpich=system; \
|
||||
cd ../..; \
|
||||
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
|
||||
source ${PWD}/tools/toolchain/install/setup; \
|
||||
printf "done\n"; \
|
||||
echo "Check the output above for error messages and consistency!"; \
|
||||
echo; \
|
||||
echo "If everything is OK, you can build a CP2K production binary with"; \
|
||||
echo " make -j ARCH=${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=${this_file##*.} DO_CHECKS=yes"; \
|
||||
echo "or build CP2K as a library with"; \
|
||||
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
|
||||
echo; \
|
||||
return
|
||||
|
||||
# Set options
|
||||
DO_CHECKS := no
|
||||
SHARED := no
|
||||
TARGET_CPU := native
|
||||
USE_ACC := yes
|
||||
USE_COSMA := 2.6.6
|
||||
USE_ELPA := 2024.03.001
|
||||
USE_FFTW := 3.3.10
|
||||
USE_HDF5 := 1.14.2
|
||||
USE_LIBINT := 2.6.0
|
||||
USE_LIBPEXSI := 1.2.0
|
||||
USE_LIBTORCH := 1.12.1
|
||||
USE_LIBVORI := 220621
|
||||
USE_LIBXC := 6.2.2
|
||||
USE_LIBXSMM := 1.17
|
||||
USE_OPENBLAS := 0.3.28
|
||||
USE_PLUMED := 2.9.0
|
||||
USE_QUIP := 0.9.10
|
||||
USE_SCALAPACK := 2.2.1
|
||||
USE_SIRIUS := 7.5.2
|
||||
USE_SPGLIB := 2.3.1
|
||||
# Only needed for SIRIUS
|
||||
LIBVDWXC_VER := 0.4.0
|
||||
SPFFT_VER := 1.0.6
|
||||
SPLA_VER := 1.5.5
|
||||
# Only needed for LIBPEXSI
|
||||
SCOTCH_VER := 6.0.0
|
||||
SUPERLU_VER := 6.1.0
|
||||
|
||||
LMAX := 5
|
||||
MAX_CONTR := 4
|
||||
|
||||
ifeq ($(USE_ACC), yes)
|
||||
GPUVER := A100
|
||||
OFFLOAD_TARGET := cuda
|
||||
OFFLOAD_CC := nvcc
|
||||
endif
|
||||
|
||||
CC := mpicc
|
||||
CXX := mpicxx
|
||||
FC := mpifort
|
||||
LD := mpifort
|
||||
AR := ar -r
|
||||
|
||||
# cc, CC, and ftn include already the proper -march flag
|
||||
CFLAGS := -O2 -fPIC -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
|
||||
|
||||
DFLAGS := -D__parallel
|
||||
DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
|
||||
|
||||
INSTALL_PATH := $(PWD)/tools/toolchain/install
|
||||
|
||||
ifeq ($(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=$(CP2K_LIB)/exts/dbcsr
|
||||
endif
|
||||
|
||||
# Settings for regression testing
|
||||
ifeq ($(DO_CHECKS), yes)
|
||||
DFLAGS += -D__CHECK_DIAG
|
||||
# CFLAGS_DEBUG := -fsanitize=address
|
||||
CFLAGS_DEBUG := -fsanitize=leak
|
||||
# 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
|
||||
|
||||
ifeq ($(USE_ACC), yes)
|
||||
DFLAGS += -D__DBCSR_ACC
|
||||
DFLAGS += -D__OFFLOAD_CUDA
|
||||
# Possibly no performance gain with PW_CUDA currently
|
||||
DFLAGS += -D__NO_OFFLOAD_PW
|
||||
endif
|
||||
|
||||
ifneq ($(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 $(USE_ELPA))
|
||||
ifeq ($(USE_ACC), yes)
|
||||
TARGET := nvidia
|
||||
DFLAGS += -D__ELPA_NVIDIA_GPU
|
||||
else
|
||||
TARGET := cpu
|
||||
endif
|
||||
ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa_openmp-$(USE_ELPA)
|
||||
ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
|
||||
CFLAGS += -I$(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_QUIP),)
|
||||
USE_QUIP := $(strip $(USE_QUIP))
|
||||
QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
|
||||
QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
|
||||
CFLAGS += -I$(QUIP_INC)
|
||||
DFLAGS += -D__QUIP
|
||||
LIBS += $(QUIP_LIB)/libquip_core.a
|
||||
LIBS += $(QUIP_LIB)/libatoms.a
|
||||
LIBS += $(QUIP_LIB)/libFoX_sax.a
|
||||
LIBS += $(QUIP_LIB)/libFoX_common.a
|
||||
LIBS += $(QUIP_LIB)/libFoX_utils.a
|
||||
LIBS += $(QUIP_LIB)/libFoX_fsys.a
|
||||
endif
|
||||
|
||||
ifneq ($(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 += $(LIBINT_LIB)/libint2.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(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))
|
||||
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
|
||||
SPLA_VER := $(strip $(SPLA_VER))
|
||||
SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
|
||||
ifeq ($(USE_ACC), yes)
|
||||
DFLAGS += -D__OFFLOAD_GEMM
|
||||
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda
|
||||
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda
|
||||
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
|
||||
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
|
||||
else
|
||||
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
|
||||
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
|
||||
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
|
||||
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
|
||||
endif
|
||||
CFLAGS += -I$(LIBVDWXC_INC)
|
||||
CFLAGS += -I$(SPFFT_INC)
|
||||
CFLAGS += -I$(SPLA_INC)
|
||||
CFLAGS += -I$(SIRIUS_INC)
|
||||
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
|
||||
else
|
||||
LIBS += $(SIRIUS_LIB)/libsirius.a
|
||||
LIBS += $(SPLA_LIB)/libspla.a
|
||||
LIBS += $(SPFFT_LIB)/libspfft.a
|
||||
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_HDF5),)
|
||||
USE_HDF5 := $(strip $(USE_HDF5))
|
||||
HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
|
||||
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
|
||||
CFLAGS += -I$(HDF5_INC)
|
||||
DFLAGS += -D__HDF5
|
||||
ifeq ($(SHARED), yes)
|
||||
LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5
|
||||
else
|
||||
LIBS += $(HDF5_LIB)/libhdf5_fortran.a
|
||||
LIBS += $(HDF5_LIB)/libhdf5_f90cstub.a
|
||||
LIBS += $(HDF5_LIB)/libhdf5.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_COSMA),)
|
||||
USE_COSMA := $(strip $(USE_COSMA))
|
||||
ifeq ($(USE_ACC), yes)
|
||||
USE_COSMA := $(USE_COSMA)-cuda
|
||||
endif
|
||||
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
|
||||
ifeq ($(USE_ACC), yes)
|
||||
LIBS += -lTiled-MM
|
||||
endif
|
||||
else
|
||||
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
|
||||
LIBS += $(COSMA_LIB)/libcosma.a
|
||||
LIBS += $(COSMA_LIB)/libcosta.a
|
||||
ifeq ($(USE_ACC), yes)
|
||||
LIBS += $(COSMA_LIB)/libTiled-MM.a
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(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$(FFTW_INC)
|
||||
DFLAGS += -D__FFTW3
|
||||
ifeq ($(SHARED), yes)
|
||||
LIBS += -Wl,-rpath=$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp -lfftw3
|
||||
else
|
||||
LIBS += $(FFTW_LIB)/libfftw3_mpi.a
|
||||
LIBS += $(FFTW_LIB)/libfftw3_omp.a
|
||||
LIBS += $(FFTW_LIB)/libfftw3.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_SCALAPACK),)
|
||||
SCALAPACK_LIB := $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib
|
||||
ifeq ($(SHARED), yes)
|
||||
LIBS += -Wl,-rpath=$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack
|
||||
else
|
||||
LIBS += $(SCALAPACK_LIB)/libscalapack.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(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 += $(GSL_LIB)/libgsl.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(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$(OPENBLAS_INC)
|
||||
ifeq ($(SHARED), yes)
|
||||
LIBS += -Wl,-rpath=$(OPENBLAS_LIB) -L$(OPENBLAS_LIB) -lopenblas
|
||||
else
|
||||
LIBS += $(OPENBLAS_LIB)/libopenblas.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifeq ($(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$(LIBTORCH_INC)
|
||||
DFLAGS += -D__LIBTORCH
|
||||
ifeq ($(USE_ACC), yes)
|
||||
LIBS += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch
|
||||
# LIBS += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -lc10_cuda -ltorch_cpu -ltorch_cuda -ltorch
|
||||
else
|
||||
LIBS += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
|
||||
CFLAGS += $(DFLAGS)
|
||||
|
||||
FCFLAGS := $(CFLAGS)
|
||||
ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
|
||||
FCFLAGS += -fallow-argument-mismatch
|
||||
endif
|
||||
FCFLAGS += -fbacktrace
|
||||
FCFLAGS += -ffree-form
|
||||
FCFLAGS += -ffree-line-length-none
|
||||
FCFLAGS += -fno-omit-frame-pointer
|
||||
FCFLAGS += -std=f2008
|
||||
|
||||
ifneq ($(CUDA_HOME),)
|
||||
CFLAGS += -I$(CUDA_HOME)/include
|
||||
FCFLAGS += -I$(CUDA_HOME)/include
|
||||
CUDA_LIB := $(CUDA_HOME)/lib64
|
||||
LDFLAGS += $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
|
||||
else
|
||||
LDFLAGS += $(FCFLAGS)
|
||||
endif
|
||||
|
||||
CFLAGS += $(CFLAGS) -std=c11
|
||||
CXXFLAGS := $(CFLAGS) -std=c++14
|
||||
ifeq ($(USE_ACC), yes)
|
||||
OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler='-fopenmp' -allow-unsupported-compiler -arch sm_80 -g --std=c++11
|
||||
LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
|
||||
endif
|
||||
|
||||
LIBS += -lz -ldl -lpthread -lstdc++
|
||||
|
||||
# End
|
||||
Loading…
Add table
Add a link
Reference in a new issue