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https://github.com/cp2k/cp2k.git
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Make CRAY-XC40 arch file source-able
This commit is contained in:
Matthias Krack
parent
3fc385d564
commit
cdf7e3bfef
1 changed files with 174 additions and 94 deletions
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@ -1,108 +1,188 @@
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#!/bin/bash
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#
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# Tested with: GFortran 8.3.0, MPICH 3.2.1, 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 2.7.2,
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# SPGLIB 1.16.2, GSL 2.7, SIRIUS 7.2.7. COSMA 2.5.1
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# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2021)
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# Author: Matthias Krack (matthias.krack@psi.ch, PSI, November 2021)
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#
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# Cray XC40 (Piz Daint, CSCS, multi-core partition)
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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 rm daint-gpu; \
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module add daint-mc; \
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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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echo "Expected setup:"; \
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echo " daint-mc"; \
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echo " craype-broadwell"; \
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echo " gcc/8.3.0"; \
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echo " cray-mpich/7.7.16"; \
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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 " cray-fftw/3.3.8.8"; \
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module list; \
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module -f save cp2k_mc_gnu_psmp; \
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echo "Check the output above for error messages and consistency!"; \
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echo "To load the required modules in your batch job script, use:"; \
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echo " module restore cp2k_mc_gnu_psmp"; \
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echo "If everything is OK, build CP2K with:"; \
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echo " make -j ARCH=${this_file%%.*} VERSION=${this_file##*.}"; \
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return
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# source /store/psi/psi01/mkrack/daint/mc/gnu/8.3.0/bin/init_mc_gnu.sh
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# Set options (leave option empty to disable)
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GNU_PATH = /store/psi/psi01/mkrack/daint/mc/gnu/8.3.0
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MPI_PATH = $(GNU_PATH)/mpich
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DO_CHECKS := yes
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GNU_VERSION := 8.3.0
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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 := 1.16.2
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USE_PLUMED := 2.7.2
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USE_SIRIUS := 7.2.7
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USE_SPGLIB := 1.16.2
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LMAX := 6
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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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include $(MPI_PATH)/plumed2/2.7.2/lib/plumed/src/lib/Plumed.inc.static
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COSMA_INC = $(GNU_PATH)/COSMA/2.5.1/include
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COSMA_LIB = $(GNU_PATH)/COSMA/2.5.1/lib
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ELPA_VER = 2021.05.002
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ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(ELPA_VER)
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ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)/lib
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GSL_INC = $(GNU_PATH)/gsl/2.7/include
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GSL_LIB = $(GNU_PATH)/gsl/2.7/lib
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LIBINT_INC = $(GNU_PATH)/libint/2.6.0-lmax-6/include
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LIBINT_LIB = $(GNU_PATH)/libint/2.6.0-lmax-6/lib
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LIBVORI_LIB = $(GNU_PATH)/libvori/210412/lib
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LIBXC_INC = $(GNU_PATH)/libxc/5.1.7/include
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LIBXC_LIB = $(GNU_PATH)/libxc/5.1.7/lib
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LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.2/include
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LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.2/lib
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SIRIUS_INC = $(GNU_PATH)/sirius/7.2.7/include
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SIRIUS_LIB = $(GNU_PATH)/sirius/7.2.7/lib
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SPGLIB_INC = $(GNU_PATH)/spglib/1.16.2/include
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SPGLIB_LIB = $(GNU_PATH)/spglib/1.16.2/lib
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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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# cc, CC, and ftn include already the proper -march flag
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CFLAGS = -O3 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
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CFLAGS := -O3 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
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DFLAGS = -D__COSMA
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DFLAGS += -D__ELPA
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DFLAGS += -D__FFTW3
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DFLAGS += -D__GSL
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DFLAGS += -D__LIBINT
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DFLAGS += -D__LIBVORI
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DFLAGS += -D__LIBXC
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DFLAGS += -D__LIBXSMM
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DFLAGS += -D__MAX_CONTR=4
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DFLAGS += -D__MPI_VERSION=3
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DFLAGS += -D__PLUMED2
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DFLAGS += -D__SPGLIB
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DFLAGS += -D__parallel
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DFLAGS += -D__SCALAPACK
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DFLAGS += -D__SIRIUS
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#DFLAGS += -D__CHECK_DIAG
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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__MAX_CONTR=4
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DFLAGS += -D__MPI_VERSION=3
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CFLAGS += $(DFLAGS)
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CFLAGS += -I$(COSMA_INC)
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CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
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CFLAGS += -I$(GSL_INC)
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CFLAGS += -I$(LIBINT_INC)
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CFLAGS += -I$(LIBXC_INC)
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CFLAGS += -I$(LIBXSMM_INC)
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CFLAGS += -I$(SIRIUS_INC)
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CFLAGS += -I$(SPGLIB_INC)
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GNU_PATH := /store/psi/psi01/mkrack/daint/mc/gnu/$(GNU_VERSION)
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MPI_PATH := $(GNU_PATH)/mpich
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FCFLAGS = $(CFLAGS)
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FCFLAGS += -fbacktrace
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FCFLAGS += -ffree-form
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FCFLAGS += -ffree-line-length-none
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FCFLAGS += -fno-omit-frame-pointer
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FCFLAGS += -std=f2008
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ifeq ($(DO_CHECKS), yes)
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DFLAGS += -D__CHECK_DIAG
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endif
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LDFLAGS = $(FCFLAGS) -static
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ifneq ($(USE_PLUMED),)
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USE_PLUMED := $(strip $(USE_PLUMED))
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include $(MPI_PATH)/plumed2/$(USE_PLUMED)/lib/plumed/src/lib/Plumed.inc.static
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DFLAGS += -D__PLUMED2
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LIBS += $(PLUMED_DEPENDENCIES)
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USE_GSL := 2.7
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USE_LIBZ := yes
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endif
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LIBS = $(PLUMED_DEPENDENCIES)
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LIBS += $(ELPA_LIB)/libelpa.a
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LIBS += $(LIBVORI_LIB)/libvori.a
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LIBS += $(LIBXC_LIB)/libxcf03.a
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LIBS += $(LIBXC_LIB)/libxc.a
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LIBS += $(LIBINT_LIB)/libint2.a
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LIBS += $(SPGLIB_LIB)/libsymspg.a
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LIBS += $(LIBXSMM_LIB)/libxsmmf.a
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LIBS += $(LIBXSMM_LIB)/libxsmm.a
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# Only needed for SIRIUS
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LIBS += ${SIRIUS_LIB}/libsirius.a
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LIBS += $(GNU_PATH)/SpFFT/1.0.4/lib/libspfft.a
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LIBS += $(GNU_PATH)/SpLA/1.5.1/lib/libspla.a
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LIBS += $(GNU_PATH)/hdf5/1.12.0/lib/libhdf5.a
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# Only needed for 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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#
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LIBS += $(GSL_LIB)/libgsl.a
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LIBS += $(GNU_PATH)/lib/libz.a
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LIBS += -ldl -lstdc++
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ifneq ($(USE_ELPA),)
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USE_ELPA := $(strip $(USE_ELPA))
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ELPA_INC := $(MPI_PATH)/elpa/$(USE_ELPA)/include/elpa-$(USE_ELPA)
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ELPA_LIB := $(MPI_PATH)/elpa/$(USE_ELPA)/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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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 := $(GNU_PATH)/libvori/$(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 := $(GNU_PATH)/libxc/$(USE_LIBXC)/include
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LIBXC_LIB := $(GNU_PATH)/libxc/$(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 := $(GNU_PATH)/libint/$(USE_LIBINT)-lmax-$(LMAX)/include
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LIBINT_LIB := $(GNU_PATH)/libint/$(USE_LIBINT)-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 := $(GNU_PATH)/spglib/$(USE_SPGLIB)/include
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SPGLIB_LIB := $(GNU_PATH)/spglib/$(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 := $(GNU_PATH)/libxsmm/$(USE_LIBXSMM)/include
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LIBXSMM_LIB := $(GNU_PATH)/libxsmm/$(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 := $(GNU_PATH)/sirius/$(USE_SIRIUS)/include
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SIRIUS_LIB := $(GNU_PATH)/sirius/$(USE_SIRIUS)/lib
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CFLAGS += -I$(SIRIUS_INC)
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DFLAGS += -D__SIRIUS
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LIBS += ${SIRIUS_LIB}/libsirius.a
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LIBS += $(GNU_PATH)/SpFFT/1.0.4/lib/libspfft.a
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LIBS += $(GNU_PATH)/SpLA/1.5.1/lib/libspla.a
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LIBS += $(GNU_PATH)/hdf5/1.12.0/lib/libhdf5.a
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endif
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ifneq ($(USE_COSMA),)
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USE_COSMA := $(strip $(USE_COSMA))
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COSMA_INC := $(GNU_PATH)/COSMA/$(USE_COSMA)/include
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COSMA_LIB := $(GNU_PATH)/COSMA/$(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 := $(GNU_PATH)/gsl/$(USE_GSL)/include
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GSL_LIB := $(GNU_PATH)/gsl/$(USE_GSL)/lib
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CFLAGS += -I$(GSL_INC)
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DFLAGS += -D__GSL
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LIBS += $(GSL_LIB)/libgsl.a
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endif
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ifeq ($(USE_LIBZ), yes)
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LIBS += $(GNU_PATH)/lib/libz.a
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endif
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CFLAGS += $(DFLAGS)
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FCFLAGS := $(CFLAGS)
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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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LDFLAGS := $(FCFLAGS) -static
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LIBS += -ldl -lstdc++
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