mirror of
https://github.com/cp2k/cp2k.git
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Add Intel arch file for Alps/Eiger cluster at CSCS
This commit is contained in:
Matthias Krack
parent
675fecbe8b
commit
83fefa0fea
1 changed files with 392 additions and 0 deletions
392
arch/Eiger-mc-intel.psmp
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392
arch/Eiger-mc-intel.psmp
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#!/bin/bash
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#
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# CP2K (Intel/MKL x86_64) arch file for the Alps/Eiger (AMD Zen 2) cluster at CSCS
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#
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# Tested with: Intel 2021.10.0, Intel MPI, Intel MKL,
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# LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2024.03.001,
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# PLUMED 2.9.0, SPGLIB 2.3.1, LIBVORI 220621,
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# GSL 2.7, COSMA 2.6.6, HDF5 1.14.2, SIRIUS 7.5.2,
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# LIBGRPP 20231215, SPFFT 1.1.0, SPLA 1.6.1,
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# DFTD4 3.6.0
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# on the Alps/Eiger (CSCS)
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#
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# Usage: Source this arch file and then run make as instructed.
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# Replace or adapt the "module load" commands below if needed.
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#
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# Last update: 16.07.2024
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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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module load cray; \
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module load cpeIntel; \
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module load cray-fftw; \
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module list; \
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./install_cp2k_toolchain.sh -j32 --enable-cray --no-arch-files --target-cpu=core-avx2 --with-dftd4 --with-elpa --with-fftw --with-libtorch=no --with-intel --with-mkl --with-libtorch=no --with-libvdwxc --with-pexsi --with-plumed --with-quip=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; \
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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; \
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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_COSMA := 2.6.6
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USE_DFTD4 := 3.6.0
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USE_ELPA := 2024.03.001
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USE_HDF5 := 1.14.2
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USE_LIBGRPP := 20231215
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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_PLUMED := 2.9.0
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USE_SIRIUS := 7.5.2
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USE_SPFFT := 1.1.0
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USE_SPGLIB := 2.3.1
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USE_SPLA := 1.6.1
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# Only needed for SIRIUS
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LIBVDWXC_VER := 0.4.0
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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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CC := cc
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FC := ftn
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LD := ftn
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AR := ar -r
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CFLAGS := -O2 -fPIC -fp-model precise -funroll-loops -g -mtune=core-avx2 -qopenmp -qopenmp-simd -traceback
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CFLAGS += -diag-disable=10448
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DFLAGS := -D__parallel
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DFLAGS += -D__SCALAPACK
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DFLAGS += -D__MKL
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DFLAGS += -D__FFTW3
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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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MKL_LIB := $(MKLROOT)/lib/intel64
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ifeq ($(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=$(CP2K_LIB)/exts/dbcsr
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else
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LDFLAGS := -static-intel
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endif
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# Settings for regression testing
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ifeq ($(DO_CHECKS), yes)
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DFLAGS += -D__CHECK_DIAG
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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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ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/include/elpa_openmp-$(USE_ELPA)
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ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/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_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_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)/lib64
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CFLAGS += -I$(shell ls -d $(DFTD4_INC)/dftd4/Intel-*)
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DFLAGS += -D__DFTD4
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ifeq ($(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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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 += $(LIBINT_LIB)/libint2.a
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endif
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endif
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ifneq ($(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)
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LIBS += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
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else
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LIBS += $(SPGLIB_LIB)/libsymspg.a
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endif
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endif
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ifneq ($(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$(LIBXSMM_INC)
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DFLAGS += -D__LIBXSMM
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmm
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else
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LIBS += $(LIBXSMM_LIB)/libxsmmf.a
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LIBS += $(LIBXSMM_LIB)/libxsmm.a
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endif
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endif
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ifneq ($(USE_SIRIUS),)
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USE_SIRIUS := $(strip $(USE_SIRIUS))
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LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
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LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
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LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
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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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CFLAGS += -I$(LIBVDWXC_INC)
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CFLAGS += -I$(SIRIUS_INC)
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DFLAGS += -D__LIBVDWXC
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DFLAGS += -D__SIRIUS
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
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LIBS += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
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else
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LIBS += $(SIRIUS_LIB)/libsirius.a
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LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
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endif
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endif
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ifneq ($(USE_SPFFT),)
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USE_SPFFT := $(strip $(USE_SPFFT))
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SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/include
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SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib
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CFLAGS += -I$(SPFFT_INC)
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DFLAGS += -D__SPFFT
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
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else
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LIBS += $(SPFFT_LIB)/libspfft.a
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endif
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endif
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ifneq ($(USE_SPLA),)
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USE_SPLA := $(strip $(USE_SPLA))
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SPLA_INC := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/include/spla
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SPLA_LIB := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib
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CFLAGS += -I$(SPLA_INC)
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DFLAGS += -D__SPLA
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
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else
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LIBS += $(SPLA_LIB)/libspla.a
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endif
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endif
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ifneq ($(USE_HDF5),)
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USE_HDF5 := $(strip $(USE_HDF5))
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HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
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HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
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CFLAGS += -I$(HDF5_INC)
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DFLAGS += -D__HDF5
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ifeq ($(SHARED), yes)
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LIBS += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5
|
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else
|
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LIBS += $(HDF5_LIB)/libhdf5_fortran.a
|
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LIBS += $(HDF5_LIB)/libhdf5_f90cstub.a
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LIBS += $(HDF5_LIB)/libhdf5.a
|
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endif
|
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endif
|
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|
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ifneq ($(USE_COSMA),)
|
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USE_COSMA := $(strip $(USE_COSMA))
|
||||
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$(COSMA_INC)
|
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DFLAGS += -D__COSMA
|
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ifeq ($(SHARED), yes)
|
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LIBS += -Wl,-rpath=$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta
|
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else
|
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LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
|
||||
LIBS += $(COSMA_LIB)/libcosma.a
|
||||
LIBS += $(COSMA_LIB)/libcosta.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifneq ($(USE_GSL),)
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||||
USE_GSL := $(strip $(USE_GSL))
|
||||
GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
|
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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 += $(GSL_LIB)/libgsl.a
|
||||
endif
|
||||
endif
|
||||
|
||||
ifeq ($(SHARED), yes)
|
||||
LIBS += -Wl,-rpath=$(MKL_LIB) -L$(MKL_LIB) -lmkl_scalapack_lp64
|
||||
LIBS += -Wl,--start-group
|
||||
LIBS += -lmkl_intel_lp64
|
||||
LIBS += -lmkl_sequential
|
||||
LIBS += -lmkl_core
|
||||
LIBS += -lmkl_blacs_intelmpi_lp64
|
||||
LIBS += -Wl,--end-group
|
||||
else
|
||||
LIBS += $(MKL_LIB)/libmkl_scalapack_lp64.a
|
||||
LIBS += -Wl,--start-group
|
||||
LIBS += $(MKL_LIB)/libmkl_intel_lp64.a
|
||||
LIBS += $(MKL_LIB)/libmkl_sequential.a
|
||||
LIBS += $(MKL_LIB)/libmkl_core.a
|
||||
LIBS += $(MKL_LIB)/libmkl_blacs_intelmpi_lp64.a
|
||||
LIBS += -Wl,--end-group
|
||||
endif
|
||||
|
||||
ifeq ($(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$(LIBTORCH_INC)
|
||||
DFLAGS += -D__LIBTORCH
|
||||
LIBS += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch
|
||||
endif
|
||||
endif
|
||||
|
||||
CFLAGS += $(DFLAGS)
|
||||
CFLAGS += -I$(MKLROOT)/include
|
||||
CFLAGS += -I$(MKLROOT)/include/fftw
|
||||
|
||||
CXXFLAGS := $(CFLAGS) -std=c++14
|
||||
|
||||
FCFLAGS := $(CFLAGS)
|
||||
FCFLAGS += -diag-disable=8291
|
||||
FCFLAGS += -diag-disable=8293
|
||||
FCFLAGS += -fpp
|
||||
FCFLAGS += -fpscomp logicals
|
||||
FCFLAGS += -free
|
||||
#FCFLAGS += -std08
|
||||
|
||||
LDFLAGS += $(FCFLAGS)
|
||||
LDFLAGS_C := -nofor-main
|
||||
|
||||
LIBS += -lz -lstdc++
|
||||
|
||||
# Required due to memory leak that occurs if high optimisations are used
|
||||
mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
|
||||
$(FC) -c $(subst O2,O0,$(FCFLAGS)) $<
|
||||
# Required due to SEGFAULTS occurring for higher optimisation levels
|
||||
paw_basis_types.o: paw_basis_types.F
|
||||
$(FC) -c $(subst O2,O1,$(FCFLAGS)) $<
|
||||
# Reduce compilation time
|
||||
hfx_contraction_methods.o: hfx_contraction_methods.F
|
||||
$(FC) -c $(subst -O2,-O1,$(FCFLAGS)) $<
|
||||
|
||||
# End
|
||||
Loading…
Add table
Add a link
Reference in a new issue