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# CP2K arch file for Juwels psmp
# module load GCC, ParastationMPI/5.2.2-1 FFTW/3.3.8 imkl/2019.5.281
CC = mpicc
FC = mpif90 -fopenmp
LD = mpif90 -fopenmp
AR = ar -r
DATA_DIR = /p/project/prpb92/CP2K/cp2k-8.1/data
CP2K_ROOT = /p/project/prpb92/CP2K
MKL_LIB = ${MKLROOT}/lib/intel64
DFLAGS = -D__FFTW3 -D__MKL -D__ELPA=202005 \
-D__LIBINT -D__MAX_CONTR=4 -D__LIBXC -D__LIBXSMM \
-D__parallel -D__SCALAPACK -D__MPI_VERSION=3 \
-D__STATM_RESIDENT
CFLAGS = -O3 -mavx -funroll-loops -ftree-vectorize \
-ffree-form -mtune=native -fno-math-errno
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/elpa-openmp/include/elpa_openmp-2020.05.001/modules \
-I$(CP2K_ROOT)/libs/elpa-openmp/include/elpa_openmp-2020.05.001/elpa
LDFLAGS = $(FCFLAGS)
LIBS = -L$(CP2K_ROOT)/libs/libint/lib -lint2 \
-L$(CP2K_ROOT)/libs/libxsmm/lib -lxsmmf -lxsmm -lxsmmext \
-L$(CP2K_ROOT)/libs/libxc/lib -lxcf90 -lxcf03 -lxc \
-L$(CP2K_ROOT)/libs/elpa-openmp/lib -lelpa_openmp \
$(PLUMED_DEPENDENCIES) -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_intelmpi_lp64.a -Wl,--end-group \
-lpthread -lm