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Copy pathCRAY-XC50_gnu.psmp
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CRAY-XC50_gnu.psmp
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# Tested with: GFortran 8.3.0, MPICH 3.2.1, Cray-libsci 20.06.1, Cray-FFTW 3.3.8, Libint 2.6.0,
# LIBXC 5.1.2, LIBVORI 201229, LIBXSMM 1.16.1, ELPA 2020.11.001, PLUMED 2.6.2, SPGLIB 1.16.0
# Author: Matthias Krack ([email protected], PSI, March 2021)
# Cray XC50 (Piz Daint, CSCS, GPU partition)
# Program environments:
# module add daint-gpu
# module rm PrgEnv-cray
# module add PrgEnv-gnu
# module add cray-fftw
# module add cudatoolkit
GNU_PATH = /store/psi/psi01/mkrack/daint/gpu/gnu/8.3.0
MPI_PATH = $(GNU_PATH)/mpich
GPUVER = P100
CC = cc
CXX = CC
NVCC = nvcc
FC = ftn
LD = ftn
AR = ar -r
include $(MPI_PATH)/plumed2/2.6.2/lib/plumed/src/lib/Plumed.inc.static
ELPA_VER = 2020.11.001
ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(ELPA_VER)
ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)/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/201229/lib
LIBXC_INC = $(GNU_PATH)/libxc/5.1.2/include
LIBXC_LIB = $(GNU_PATH)/libxc/5.1.2/lib
LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
SPGLIB_INC = $(GNU_PATH)/spglib/1.16.0/include
SPGLIB_LIB = $(GNU_PATH)/spglib/1.16.0/lib
CFLAGS = -O3 -fopenmp -ftree-vectorize -funroll-loops -g
CXXFLAGS = $(CFLAGS) -std=c++11 # -D__CUDA
DFLAGS = -D__ACC
DFLAGS += -D__DBCSR_ACC
DFLAGS += -D__ELPA
DFLAGS += -D__FFTW3
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__PW_CUDA
DFLAGS += -D__SPGLIB
DFLAGS += -D__parallel
DFLAGS += -D__SCALAPACK
#DFLAGS += -D__CHECK_DIAG
NVFLAGS = $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
FCFLAGS = $(CFLAGS) $(DFLAGS)
FCFLAGS += -fbacktrace
FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008
FCFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
FCFLAGS += -I$(LIBINT_INC)
FCFLAGS += -I$(LIBXC_INC)
FCFLAGS += -I$(LIBXSMM_INC)
FCFLAGS += -I$(SPGLIB_INC)
LDFLAGS = $(FCFLAGS) # -static
LIBS = $(PLUMED_DEPENDENCIES) -lz
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
LIBS += -lcudart -lcublas -lcufft -lnvrtc -lrt
LIBS += -ldl -lstdc++