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Make Cray arch files source-able
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@mkrack
mkrack committed Nov 24, 2021
1 parent f45d5d9 commit 6c3d14b
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217 changes: 110 additions & 107 deletions arch/CRAY-XC40_gnu.psmp
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Original file line number Diff line number Diff line change
@@ -1,11 +1,15 @@
#!/bin/bash
#
# CP2K arch file for Cray-XC40 (Piz Daint, CSCS, multi-core partition)
#
# 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
# 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
#
# Usage: Source this arch file and then run make as instructed
#
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, November 2021)
#
# Cray XC40 (Piz Daint, CSCS, multi-core partition)
# \
if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
echo "ERROR: Script ${0##*/} must be sourced"; \
Expand Down Expand Up @@ -37,152 +41,151 @@
echo " make -j ARCH=${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
# Set options (leave option blank or comment line 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
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
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 := $(GNU_PATH)/mpich
GNU_PATH := /store/psi/psi01/mkrack/daint/mc/gnu/$(GNU_VERSION)
MPI_PATH := $(GNU_PATH)/mpich

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

ifneq ($(USE_PLUMED),)
USE_PLUMED := $(strip $(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
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
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
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
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
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
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
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
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
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
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
LIBS += $(GNU_PATH)/lib/libz.a
endif

CFLAGS += $(DFLAGS)
CFLAGS += $(DFLAGS)

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

LDFLAGS := $(FCFLAGS) -static
LDFLAGS := $(FCFLAGS) -static

LIBS += -ldl -lstdc++
LIBS += -ldl -lstdc++

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