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# Irene ARCH file
# module load feature/openmpi/mpi_compiler/gcc
# module load flavor/openmpi
# module load gnu/8.3.0
# module load mkl
CC = mpicc
FC = mpif90 -fopenmp
LD = mpif90 -fopenmp
AR = ar -r
DATA_DIR = /ccc/work/cont005/pa5489/judgehol/CP2K/cp2k-8.1/data
CP2K_ROOT = /ccc/work/cont005/pa5489/judgehol/CP2K
MKL_LIB = ${MKLROOT}/lib/intel64
# Options
DFLAGS = -D__FFTW3 -D__MKL -D__LIBXSMM \
-D__LIBINT -D__MAX_CONTR=4 -D__LIBXC \
-D__parallel -D__SCALAPACK -D__MPI_VERSION=3 \
-D__STATM_RESIDENT
CFLAGS = -O2 -g -funroll-loops -ftree-vectorize -std=f2008 \
-ffree-form -mtune=native -fno-math-errno -ffree-line-length-none
FCFLAGS = $(DFLAGS) $(CFLAGS) \
-I$(CP2K_ROOT)/libs/libint/include \
-I$(MKLROOT)/include -m64 \
-I$(CP2K_ROOT)/libs/libxsmm/include \
-I$(CP2K_ROOT)/libs/libxc/include \
-I$(CP2K_ROOT)/libs/fftw/include
LDFLAGS = $(FCFLAGS)
LIBS = -L$(CP2K_ROOT)/libs/libint/lib -lint2 \
-L$(CP2K_ROOT)/libs/libxsmm/lib -lxsmmf -lxsmm -lxsmmext \
-L$(CP2K_ROOT)/libs/fftw/lib -lfftw3 -lfftw3_threads -lz -ldl -lstdc++ \
$(MKL_LIB)/libmkl_scalapack_lp64.a -Wl,--start-group \
$(MKL_LIB)/libmkl_gf_lp64.a ${MKL_LIB}/libmkl_sequential.a \
$(MKL_LIB)/libmkl_core.a \
${MKL_LIB}/libmkl_blacs_openmpi_lp64.a -Wl,--end-group \
-lpthread -lm