mirror of
https://github.com/cp2k/cp2k.git
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Switch to new CRAY-XC50 arch file
This commit is contained in:
Matthias Krack
parent
be688fe48c
commit
067e01a673
2 changed files with 244 additions and 213 deletions
244
arch/CRAY-XC50-gnu.psmp
Normal file
244
arch/CRAY-XC50-gnu.psmp
Normal file
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@ -0,0 +1,244 @@
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#!/bin/bash
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#
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# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
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#
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# Tested with: GNU 8.3.0, Cray-MPICH 7.7.16, Cray-libsci 20.09.1, Cray-FFTW 3.3.8,
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# LIBINT 2.6.0, LIBXC 5.1.7, LIBVORI 210412, LIBXSMM 1.16.2,
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# ELPA 2021.11.001.rc1, PLUMED 2.7.3, SPGLIB 1.16.2, GSL 2.7,
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# COSMA 2.5.1, SIRIUS 7.3.0
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#
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# Usage: Source this arch file and then run make as instructed.
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# The compiler version can be specified as argument.
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# Otherwise a toolchain installation is expected as default.
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#
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# Author: Matthias Krack (matthias.krack@psi.ch, PSI, December 2021)
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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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if [[ -n "${1}" ]]; then \
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module add daint-gpu; \
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module rm PrgEnv-cray; \
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module add PrgEnv-gnu; \
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module rm gcc; \
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module add gcc/${1}; \
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module add cray-fftw; \
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module add cudatoolkit; \
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echo "Expected setup:"; \
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echo " cray-mpich/7.7.16"; \
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echo " craype-haswell"; \
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echo " daint-gpu/20.11"; \
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echo " craype/2.7.3"; \
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echo " cray-libsci/20.09.1"; \
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echo " PrgEnv-gnu/6.0.9"; \
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echo " gcc/${1}"; \
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echo " cray-fftw/3.3.8.8"; \
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echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
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module list; \
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module -f save cp2k_gpu_gnu_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_gpu_gnu_psmp"; \
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else \
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printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
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source ${PWD}/tools/toolchain/install/setup; \
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printf "done\n"; \
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fi; \
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echo "Check the output above for error messages and consistency!"; \
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echo "If everything is OK, you can build a CP2K production binary with"; \
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echo " make -j ARCH=${this_file%%.*} VERSION=${this_file##*.}"; \
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echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
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echo " make -j ARCH=${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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return
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# Set options
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DO_CHECKS := no
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USE_ACC := yes
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USE_COSMA := 2.5.1
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USE_ELPA := 2021.11.001.rc1
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USE_LIBINT := 2.6.0
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USE_LIBVORI := 210412
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USE_LIBXC := 5.1.7
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USE_LIBXSMM := 1.17
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USE_PLUMED := 2.7.3
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USE_SIRIUS := 7.3.0
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USE_SPGLIB := 1.16.2
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# Only needed for SIRIUS
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LIBVDWXC_VER := 0.4.0
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SPFFT_VER := 1.0.5
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SPLA_VER := 1.5.2
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HDF5_VER := 1.12.0
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LMAX := 5
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MAX_CONTR := 4
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GPUVER := P100
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OFFLOAD_TARGET := cuda
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CC := cc
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CXX := CC
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OFFLOAD_CC := nvcc
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FC := ftn
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LD := ftn
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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 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
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DFLAGS := -D__parallel
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DFLAGS += -D__SCALAPACK
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DFLAGS += -D__FFTW3
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DFLAGS += -D__MPI_VERSION=3
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DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
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INSTALL_PATH := $(PWD)/tools/toolchain/install
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ifeq ($(DO_CHECKS), yes)
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DFLAGS += -D__CHECK_DIAG
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endif
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ifeq ($(USE_ACC), yes)
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DFLAGS += -D__DBCSR_ACC
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DFLAGS += -D__GRID_CUDA
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# No performance gain with PW_CUDA currently
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# DFLAGS += -D__PW_CUDA
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endif
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ifneq ($(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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LIBS += $(PLUMED_LIB)/libplumed.a
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endif
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ifneq ($(USE_ELPA),)
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USE_ELPA := $(strip $(USE_ELPA))
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ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/gpu/include/elpa-$(USE_ELPA)
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ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/gpu/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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DFLAGS += -D__ELPA_NVIDIA_GPU
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LIBS += $(ELPA_LIB)/libelpa.a
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endif
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ifneq ($(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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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_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 += $(LIBINT_LIB)/libint2.a
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endif
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ifneq ($(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_LIBXSMM),)
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USE_LIBXSMM := $(strip $(USE_LIBXSMM))
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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
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LIBS += $(LIBXSMM_LIB)/libxsmmf.a
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LIBS += $(LIBXSMM_LIB)/libxsmm.a
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endif
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ifneq ($(USE_SIRIUS),)
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USE_SIRIUS := $(strip $(USE_SIRIUS))
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SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
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SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
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SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
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SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
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HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
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LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
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CFLAGS += -I$(SIRIUS_INC)
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DFLAGS += -D__SPFFT
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DFLAGS += -D__SPLA
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DFLAGS += -D__HDF5
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DFLAGS += -D__LIBVDWXC
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DFLAGS += -D__SIRIUS
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LIBS += $(SIRIUS_LIB)/libsirius.a
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LIBS += $(SPFFT_LIB)/libspfft.a
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LIBS += $(SPLA_LIB)/libspla.a
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LIBS += $(HDF5_LIB)/libhdf5.a
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LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
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endif
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ifneq ($(USE_COSMA),)
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USE_COSMA := $(strip $(USE_COSMA))
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COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
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COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
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CFLAGS += -I$(COSMA_INC)
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DFLAGS += -D__COSMA
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LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
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LIBS += $(COSMA_LIB)/libcosma.a
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LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a
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LIBS += $(COSMA_LIB)/libcosta.a
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endif
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ifneq ($(USE_GSL),)
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USE_GSL := $(strip $(USE_GSL))
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GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
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GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
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CFLAGS += -I$(GSL_INC)
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DFLAGS += -D__GSL
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LIBS += $(GSL_LIB)/libgsl.a
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endif
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CFLAGS += $(DFLAGS)
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CXXFLAGS := $(CFLAGS) -std=c++11
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OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
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FCFLAGS := $(CFLAGS)
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ifeq ($(shell (( $(shell gcc -dumpversion | cut -d. -f1) > 9 )) && echo yes), yes)
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FCFLAGS += -fallow-argument-mismatch
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endif
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FCFLAGS += -fbacktrace
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FCFLAGS += -ffree-form
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FCFLAGS += -ffree-line-length-none
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FCFLAGS += -fno-omit-frame-pointer
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FCFLAGS += -std=f2008
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ifneq ($(CUDA_HOME),)
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CUDA_LIB := $(CUDA_HOME)/lib64
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LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
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else
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LDFLAGS := $(FCFLAGS)
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endif
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LIBS += -lcudart -lcublas -lcufft -lnvrtc -lrt
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LIBS += -lz -ldl -lstdc++
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# End
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@ -1,213 +0,0 @@
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#!/bin/bash
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#
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# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
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#
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# Tested with: GFortran 8.3.0, Cray-MPICH 7.7.16, Cray-libsci 20.09.1, Cray-FFTW 3.3.8, Libint 2.6.0,
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# LIBXC 5.1.7, LIBVORI 210412, LIBXSMM 1.16.2, ELPA 2021.05.002, PLUMED 2.7.3,
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# SPGLIB 1.16.2, GSL 2.7, SIRIUS 7.3.0, COSMA 2.5.1
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#
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# Usage: Source this arch file and then run make as instructed
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#
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# Author: Matthias Krack (matthias.krack@psi.ch, PSI, December 2021)
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#
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# \
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if [[ "${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 add daint-gpu; \
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module rm PrgEnv-cray; \
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module add PrgEnv-gnu; \
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module rm gcc/10.1.0; \
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module add gcc/8.3.0; \
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module add cray-fftw; \
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module add cudatoolkit; \
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echo "Expected setup:"; \
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echo " cray-mpich/7.7.16"; \
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echo " craype-haswell"; \
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echo " daint-gpu"; \
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echo " craype/2.7.3"; \
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echo " cray-libsci/20.09.1"; \
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echo " PrgEnv-gnu/6.0.9"; \
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echo " gcc/8.3.0"; \
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echo " cray-fftw/3.3.8.8"; \
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echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
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module list; \
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module -f save cp2k_gpu_gnu_psmp; \
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echo "Check the output above for error messages and consistency!"; \
|
||||
echo "To load the required modules in your batch job script, use:"; \
|
||||
echo " module restore cp2k_gpu_gnu_psmp"; \
|
||||
echo "If everything is OK, build CP2K with:"; \
|
||||
echo " make -j ARCH=${this_file%%.*} VERSION=${this_file##*.}"; \
|
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return
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|
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# Set options (leave option blank or comment line to disable)
|
||||
DO_CHECKS := no
|
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GNU_VERSION := 8.3.0
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USE_ACC := yes
|
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USE_COSMA := 2.5.1
|
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USE_ELPA := 2021.05.002
|
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USE_LIBINT := 2.6.0
|
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USE_LIBVORI := 210412
|
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USE_LIBXC := 5.1.7
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USE_LIBXSMM := 1.17
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USE_PLUMED := 2.7.3
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USE_SIRIUS := 7.3.0
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USE_SPGLIB := 1.16.2
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LMAX := 6
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GPUVER := P100
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OFFLOAD_TARGET := cuda
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CC := cc
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CXX := CC
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OFFLOAD_CC := nvcc
|
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FC := ftn
|
||||
LD := ftn
|
||||
AR := ar -r
|
||||
|
||||
# cc, CC, and ftn include already the proper -march flag
|
||||
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
|
||||
|
||||
DFLAGS := -D__parallel
|
||||
DFLAGS += -D__SCALAPACK
|
||||
DFLAGS += -D__FFTW3
|
||||
DFLAGS += -D__MAX_CONTR=4
|
||||
DFLAGS += -D__MPI_VERSION=3
|
||||
|
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GNU_PATH := /store/psi/psi01/mkrack/daint/gpu/gnu/$(GNU_VERSION)
|
||||
MPI_PATH := $(GNU_PATH)/mpich
|
||||
|
||||
ifeq ($(DO_CHECKS), yes)
|
||||
DFLAGS += -D__CHECK_DIAG
|
||||
endif
|
||||
|
||||
ifeq ($(USE_ACC), yes)
|
||||
DFLAGS += -D__DBCSR_ACC
|
||||
DFLAGS += -D__GRID_CUDA
|
||||
# No performance gain with PW_CUDA currently
|
||||
# DFLAGS += -D__PW_CUDA
|
||||
endif
|
||||
|
||||
ifneq ($(USE_PLUMED),)
|
||||
USE_PLUMED := $(strip $(USE_PLUMED))
|
||||
include $(MPI_PATH)/plumed2/$(USE_PLUMED)/lib/plumed/src/lib/Plumed.inc.static
|
||||
DFLAGS += -D__PLUMED2
|
||||
LIBS += $(PLUMED_DEPENDENCIES)
|
||||
USE_GSL := 2.7
|
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USE_LIBZ := yes
|
||||
endif
|
||||
|
||||
ifneq ($(USE_ELPA),)
|
||||
USE_ELPA := $(strip $(USE_ELPA))
|
||||
ELPA_INC := $(MPI_PATH)/elpa/$(USE_ELPA)/gpu/include/elpa-$(USE_ELPA)
|
||||
ELPA_LIB := $(MPI_PATH)/elpa/$(USE_ELPA)/gpu/lib
|
||||
CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
|
||||
DFLAGS += -D__ELPA
|
||||
DFLAGS += -D__ELPA_NVIDIA_GPU
|
||||
LIBS += $(ELPA_LIB)/libelpa.a
|
||||
endif
|
||||
|
||||
ifneq ($(USE_LIBVORI),)
|
||||
USE_LIBVORI := $(strip $(USE_LIBVORI))
|
||||
LIBVORI_LIB := $(GNU_PATH)/libvori/$(USE_LIBVORI)/lib
|
||||
DFLAGS += -D__LIBVORI
|
||||
LIBS += $(LIBVORI_LIB)/libvori.a
|
||||
endif
|
||||
|
||||
ifneq ($(USE_LIBXC),)
|
||||
USE_LIBXC := $(strip $(USE_LIBXC))
|
||||
LIBXC_INC := $(GNU_PATH)/libxc/$(USE_LIBXC)/include
|
||||
LIBXC_LIB := $(GNU_PATH)/libxc/$(USE_LIBXC)/lib
|
||||
CFLAGS += -I$(LIBXC_INC)
|
||||
DFLAGS += -D__LIBXC
|
||||
LIBS += $(LIBXC_LIB)/libxcf03.a
|
||||
LIBS += $(LIBXC_LIB)/libxc.a
|
||||
endif
|
||||
|
||||
ifneq ($(USE_LIBINT),)
|
||||
USE_LIBINT := $(strip $(USE_LIBINT))
|
||||
LMAX := $(strip $(LMAX))
|
||||
LIBINT_INC := $(GNU_PATH)/libint/$(USE_LIBINT)-lmax-$(LMAX)/include
|
||||
LIBINT_LIB := $(GNU_PATH)/libint/$(USE_LIBINT)-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 := $(GNU_PATH)/spglib/$(USE_SPGLIB)/include
|
||||
SPGLIB_LIB := $(GNU_PATH)/spglib/$(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 := $(GNU_PATH)/libxsmm/$(USE_LIBXSMM)/include
|
||||
LIBXSMM_LIB := $(GNU_PATH)/libxsmm/$(USE_LIBXSMM)/lib
|
||||
CFLAGS += -I$(LIBXSMM_INC)
|
||||
DFLAGS += -D__LIBXSMM
|
||||
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
|
||||
LIBS += $(LIBXSMM_LIB)/libxsmm.a
|
||||
endif
|
||||
|
||||
ifneq ($(USE_SIRIUS),)
|
||||
USE_SIRIUS := $(strip $(USE_SIRIUS))
|
||||
SIRIUS_INC := $(GNU_PATH)/sirius/$(USE_SIRIUS)/include
|
||||
SIRIUS_LIB := $(GNU_PATH)/sirius/$(USE_SIRIUS)/lib
|
||||
CFLAGS += -I$(SIRIUS_INC)
|
||||
DFLAGS += -D__SIRIUS
|
||||
LIBS += ${SIRIUS_LIB}/libsirius.a
|
||||
LIBS += $(GNU_PATH)/SpFFT/1.0.5/lib/libspfft.a
|
||||
LIBS += $(GNU_PATH)/SpLA/1.5.2/lib/libspla.a
|
||||
LIBS += $(GNU_PATH)/hdf5/1.12.0/lib/libhdf5.a
|
||||
endif
|
||||
|
||||
ifneq ($(USE_COSMA),)
|
||||
USE_COSMA := $(strip $(USE_COSMA))
|
||||
COSMA_INC := $(GNU_PATH)/COSMA/$(USE_COSMA)/include
|
||||
COSMA_LIB := $(GNU_PATH)/COSMA/$(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_prefixed_scalapack.a
|
||||
LIBS += $(COSMA_LIB)/libcosta.a
|
||||
endif
|
||||
|
||||
ifneq ($(USE_GSL),)
|
||||
USE_GSL := $(strip $(USE_GSL))
|
||||
GSL_INC := $(GNU_PATH)/gsl/$(USE_GSL)/include
|
||||
GSL_LIB := $(GNU_PATH)/gsl/$(USE_GSL)/lib
|
||||
CFLAGS += -I$(GSL_INC)
|
||||
DFLAGS += -D__GSL
|
||||
LIBS += $(GSL_LIB)/libgsl.a
|
||||
endif
|
||||
|
||||
ifeq ($(USE_LIBZ), yes)
|
||||
LIBS += $(GNU_PATH)/lib/libz.a
|
||||
endif
|
||||
|
||||
CFLAGS += $(DFLAGS)
|
||||
|
||||
CXXFLAGS := $(CFLAGS) -std=c++11
|
||||
|
||||
OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
|
||||
|
||||
FCFLAGS := $(CFLAGS)
|
||||
FCFLAGS += -fbacktrace
|
||||
FCFLAGS += -ffree-form
|
||||
FCFLAGS += -ffree-line-length-none
|
||||
FCFLAGS += -fno-omit-frame-pointer
|
||||
FCFLAGS += -std=f2008
|
||||
|
||||
# -static not possible with CUDA
|
||||
LDFLAGS := $(FCFLAGS)
|
||||
|
||||
LIBS += -lcudart -lcublas -lcufft -lnvrtc -lrt
|
||||
LIBS += -ldl -lstdc++
|
||||
Loading…
Add table
Add a link
Reference in a new issue