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NVCC = ${CUDA_PATH}/bin/nvcc
CC = gcc
CXX = g++
FC = mpif90
LD = mpif90
AR = ar -r
GPUVER = V100
CUDAPATH = /cineca/prod/opt/compilers/cuda/11.0/none
CXXFLAGS = -O3 -I$(CUDAPATH)/include -std=c++11 -fopenmp
DATA_DIR = /m100_work/Ppp4x_5489/CP2K/cp2k-8.1/data
CP2K_ROOT = /m100_work/Ppp4x_5489/CP2K
LIBINT_INC = $(CP2K_ROOT)/libs/libint/include
LIBINT_LIB = $(CP2K_ROOT)/libs/libint/lib
LIBXC_INC = $(CP2K_ROOT)/libs/libxc/include
LIBXC_LIB = $(CP2K_ROOT)/libs/libxc/lib
DFLAGS = -D__FFTW3 -D__ACC -D__DBCSR_ACC -D__SCALAPACK -D__PW_CUDA -D__parallel -D__LIBINT -D__MPI_VERSION=3 -D__LIBXC -D__GFORTRAN
FCFLAGS = -fopenmp -std=f2008 -fimplicit-none -ffree-form -fno-omit-frame-pointer -O3 -ftree-vectorize $(DFLAGS) $(WFLAGS)
FCFLAGS += -I$(LIBINT_INC) -I$(LIBXC_INC)
LDFLAGS = -L$(CUDAPATH)/lib64 $(FCFLAGS)
NVFLAGS = $(DFLAGS) -O3 -arch sm_70 -Xcompiler='-fopenmp' --std=c++11
CFLAGS = $(DFLAGS) -I$(LAPACK_INC) -I${FFTW_INC} -fno-omit-frame-pointer -g -O3 -fopenmp
LIBS = -L${LAPACK_LIB} -L${BLAS_LIB} -L${FFTW_LIB} -L${CUDA_LIB} -L${SCALAPACK_LIB} -lscalapack -llapack -lblas -lstdc++ -lfftw3 -lfftw3_omp -lcuda -lcudart -lnvrtc -lcufft -lcublas -lrt
LIBS += $(LIBINT_LIB)/libint2.a
LIBS += $(LIBXC_LIB)/libxcf03.a $(LIBXC_LIB)/libxc.a