cp2k/ARCH-files/Hawk.psmp

+CC       = mpicc -fopenmp
+FC       = mpif90 -fopenmp
+LD       = mpif90 -fopenmp
+AR       = ar -r
+
+DATA_DIR   = /zhome/academic/HLRS/pri/iprhjud/CP2K/cp2k-8.1/data
+CP2K_ROOT  = /zhome/academic/HLRS/pri/iprhjud/CP2K
+
+
+MKL_LIB = ${MKLROOT}/lib/intel64
+
+
+# Options
+
+DFLAGS   = -D__FFTW3 -D__LIBXC  -D__MKL \
+           -D__LIBINT -D__MAX_CONTR=4 -D__ELPA=202005  \
+           -D__parallel -D__SCALAPACK -D__MPI_VERSION=3 \
+           -D__STATM_RESIDENT
+
+CFLAGS   = -O3 -mavx -funroll-loops -ftree-vectorize \
+           -ffree-form -march=znver2 -mtune=znver2 -fno-math-errno 
+
+FCFLAGS  = $(DFLAGS) $(CFLAGS) \
+           -I$(CP2K_ROOT)/libs/libint/include  \
+           -I$(CP2K_ROOT)/libs/libxc/include   \
+           -I$(MKLROOT)/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$(CP2K_ROOT)/libs/libxc/lib -lxcf90 -lxcf03 -lxc \
+           -L$(CP2K_ROOT)/libs/elpa-openmp/lib -lelpa_openmp \
+           -lfftw3 -lfftw3_threads -lz \
+           $(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_sgimpt_lp64.a -Wl,--end-group \
+           -ldl -lpthread -lm -lstdc++
+

cp2k/ARCH-files/Marconi100.psmp

+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
+