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Make CRAY-XC40 arch file source-able
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@mkrack
mkrack committed Nov 23, 2021
1 parent 3fc385d commit cdf7e3b
Showing 1 changed file with 182 additions and 102 deletions.
284 changes: 182 additions & 102 deletions arch/CRAY-XC40_gnu.psmp
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#!/bin/bash
#
# Tested with: GFortran 8.3.0, MPICH 3.2.1, Cray-libsci 20.09.1, Cray-FFTW 3.3.8, Libint 2.6.0,
# LIBXC 5.1.7, LIBVORI 210412, LIBXSMM 1.16.2, ELPA 2021.05.002, PLUMED 2.7.2,
# SPGLIB 1.16.2, GSL 2.7, SIRIUS 7.2.7. COSMA 2.5.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2021)

# Author: Matthias Krack (matthias.krack@psi.ch, PSI, November 2021)
#
# Cray XC40 (Piz Daint, CSCS, multi-core partition)

# source /store/psi/psi01/mkrack/daint/mc/gnu/8.3.0/bin/init_mc_gnu.sh

GNU_PATH = /store/psi/psi01/mkrack/daint/mc/gnu/8.3.0
MPI_PATH = $(GNU_PATH)/mpich

CC = cc
FC = ftn
LD = ftn
AR = ar -r

include $(MPI_PATH)/plumed2/2.7.2/lib/plumed/src/lib/Plumed.inc.static

COSMA_INC = $(GNU_PATH)/COSMA/2.5.1/include
COSMA_LIB = $(GNU_PATH)/COSMA/2.5.1/lib

ELPA_VER = 2021.05.002
ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(ELPA_VER)
ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)/lib

GSL_INC = $(GNU_PATH)/gsl/2.7/include
GSL_LIB = $(GNU_PATH)/gsl/2.7/lib

LIBINT_INC = $(GNU_PATH)/libint/2.6.0-lmax-6/include
LIBINT_LIB = $(GNU_PATH)/libint/2.6.0-lmax-6/lib

LIBVORI_LIB = $(GNU_PATH)/libvori/210412/lib

LIBXC_INC = $(GNU_PATH)/libxc/5.1.7/include
LIBXC_LIB = $(GNU_PATH)/libxc/5.1.7/lib

LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.2/include
LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.2/lib

SIRIUS_INC = $(GNU_PATH)/sirius/7.2.7/include
SIRIUS_LIB = $(GNU_PATH)/sirius/7.2.7/lib

SPGLIB_INC = $(GNU_PATH)/spglib/1.16.2/include
SPGLIB_LIB = $(GNU_PATH)/spglib/1.16.2/lib
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
echo "ERROR: Script ${0##*/} must be sourced"; \
echo "Usage: source ${0##*/}"; \
exit 1; \
fi; \
this_file=${BASH_SOURCE##*/}; \
module rm daint-gpu; \
module add daint-mc; \
module rm PrgEnv-cray; \
module add PrgEnv-gnu; \
module rm gcc/10.1.0; \
module add gcc/8.3.0; \
module add cray-fftw; \
echo "Expected setup:"; \
echo " daint-mc"; \
echo " craype-broadwell"; \
echo " gcc/8.3.0"; \
echo " cray-mpich/7.7.16"; \
echo " cray-libsci/20.09.1"; \
echo " PrgEnv-gnu/6.0.9"; \
echo " cray-fftw/3.3.8.8"; \
module list; \
module -f save cp2k_mc_gnu_psmp; \
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_mc_gnu_psmp"; \
echo "If everything is OK, build CP2K with:"; \
echo " make -j ARCH=${this_file%%.*} VERSION=${this_file##*.}"; \
return

# Set options (leave option empty to disable)

DO_CHECKS := yes
GNU_VERSION := 8.3.0
USE_COSMA := 2.5.1
USE_ELPA := 2021.05.002
USE_LIBINT := 2.6.0
USE_LIBVORI := 210412
USE_LIBXC := 5.1.7
USE_LIBXSMM := 1.16.2
USE_PLUMED := 2.7.2
USE_SIRIUS := 7.2.7
USE_SPGLIB := 1.16.2
LMAX := 6

CC := cc
FC := ftn
LD := ftn
AR := ar -r

# cc, CC, and ftn include already the proper -march flag
CFLAGS = -O3 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g

DFLAGS = -D__COSMA
DFLAGS += -D__ELPA
DFLAGS += -D__FFTW3
DFLAGS += -D__GSL
DFLAGS += -D__LIBINT
DFLAGS += -D__LIBVORI
DFLAGS += -D__LIBXC
DFLAGS += -D__LIBXSMM
DFLAGS += -D__MAX_CONTR=4
DFLAGS += -D__MPI_VERSION=3
DFLAGS += -D__PLUMED2
DFLAGS += -D__SPGLIB
DFLAGS += -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__SIRIUS
#DFLAGS += -D__CHECK_DIAG

CFLAGS += $(DFLAGS)
CFLAGS += -I$(COSMA_INC)
CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
CFLAGS += -I$(GSL_INC)
CFLAGS += -I$(LIBINT_INC)
CFLAGS += -I$(LIBXC_INC)
CFLAGS += -I$(LIBXSMM_INC)
CFLAGS += -I$(SIRIUS_INC)
CFLAGS += -I$(SPGLIB_INC)

FCFLAGS = $(CFLAGS)
FCFLAGS += -fbacktrace
FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008

LDFLAGS = $(FCFLAGS) -static

LIBS = $(PLUMED_DEPENDENCIES)
LIBS += $(ELPA_LIB)/libelpa.a
LIBS += $(LIBVORI_LIB)/libvori.a
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
LIBS += $(LIBINT_LIB)/libint2.a
LIBS += $(SPGLIB_LIB)/libsymspg.a
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
# Only needed for SIRIUS
LIBS += ${SIRIUS_LIB}/libsirius.a
LIBS += $(GNU_PATH)/SpFFT/1.0.4/lib/libspfft.a
LIBS += $(GNU_PATH)/SpLA/1.5.1/lib/libspla.a
LIBS += $(GNU_PATH)/hdf5/1.12.0/lib/libhdf5.a
# Only needed for 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
#
LIBS += $(GSL_LIB)/libgsl.a
LIBS += $(GNU_PATH)/lib/libz.a
LIBS += -ldl -lstdc++
CFLAGS := -O3 -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

GNU_PATH := /store/psi/psi01/mkrack/daint/mc/gnu/$(GNU_VERSION)
MPI_PATH := $(GNU_PATH)/mpich

ifeq ($(DO_CHECKS), yes)
DFLAGS += -D__CHECK_DIAG
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
USE_LIBZ := yes
endif

ifneq ($(USE_ELPA),)
USE_ELPA := $(strip $(USE_ELPA))
ELPA_INC := $(MPI_PATH)/elpa/$(USE_ELPA)/include/elpa-$(USE_ELPA)
ELPA_LIB := $(MPI_PATH)/elpa/$(USE_ELPA)/lib
CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
DFLAGS += -D__ELPA
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/1.0.4/lib/libspfft.a
LIBS += $(GNU_PATH)/SpLA/1.5.1/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)

FCFLAGS := $(CFLAGS)
FCFLAGS += -fbacktrace
FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008

LDFLAGS := $(FCFLAGS) -static

LIBS += -ldl -lstdc++

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