[CP2K-user] [CP2K:16517] Difficulties with Install & existing libraries

[Sam Broderick]

Good Evening!

After much reading, searching (this list, too) and trial-and-error, I am 
still unable to install cp2k. While I am hardly an expert, I have had 
success in installing a variety of packages such as 
blas/fftw/gcc11.2/gsl/hdf/lapack/libint/libxc/netcdf/openmpi/pfft/scalapack.

The crux of the issue is convincing the CP2K v9.1 to link to external 
libraries. From the best I can tell, my arch file leaves make wanting to 
use source code, e.g.: 

/home/sam/Downloads/cp2k/cp2k-9.1/src/libint_wrapper.F:31:8:

   31 |    USE libint_f, ONLY: &
      |        1
Fatal Error: Cannot open module file ‘libint_f.mod’ for reading at (1): No 
such file or directory
compilation terminated.

I already have linint and libxc installed. My fairly short arch file 
(Linux-x86-64-mpifort.psmp) is below.

Does anyone see what I am doing wrong?

Many thanks,
Sam Broderick

CC := mpicc
CXX := mpic++ -g
FC := mpifort
LD := mpifort
AR := ar -r
DFLAGS := -D__NO_STATM_ACCESS -D__parallel -D__MPI_VERSION=3
DFLAGS += -D__LIBXC
DFLAGS += -D__LIBINT
DFLAGS += -D__FFTW3


LIBXC_INC := /opt/extlib/libxc/5.1.7/mpicc/4.1.1/gcc/11.2.0/include
LIBINT_INC := /opt/extlib/libint/2.6.0/mpicc/4.1.1/gcc/11.2.0/include
FFTW_INC := /opt/extlib/fftw/3.3.10/mpicc/4.1.1/gcc/11.2.0/include

CFLAGS := -fopenmp
CFLAGS += -I$(LIBINT_INC)
CFLAGS += -I$(LIBXC_INC)
CFLAGS += -I$(FFTW_INC)


FCFLAGS := -O2 -funroll-loops -ftree-vectorize -march=native -ffree-form 
$(DFLAGS) $(CFLAGS)
LDFLAGS := $(FCFLAGS)


LIBXC_LIB := /opt/extlib/libxc/5.1.7/mpicc/4.1.1/gcc/11.2.0/lib
LIBINT_LIB := /opt/extlib/libint/2.6.0/mpicc/4.1.1/gcc/11.2.0/lib
FFTW_LIB := /opt/extlib/fftw/3.3.10/mpicc/4.1.1/gcc/11.2.0/lib
BLAS_LIB := /opt/extlib/blas/3.10.0/mpicc/4.1.1/gcc/11.2.0/lib
SCALAPACK_LIB := /opt/extlib/scalapack/2.1.0/mpicc/4.1.1/gcc/11.2.0/lib
LAPACK_LIB := /opt/extlib/lapack/3.10.0/mpicc/4.1.1/gcc/11.2.0/lib

LIBS := -llapack -lblas -lscalapack -lfftw3 -lfftw3_omp -lmpi
LIBS += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
LIBS += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
LIBS += -Wl,-rpath=$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp 
-lfftw3 
LIBS += -Wl,-rpath=$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack
LIBS += -Wl,-rpath=$(LAPACK_LIB) -L$(LAPACK_LIB) -llapack
LIBS += -Wl,-rpath=$(BLAS_LIB) -L$(BLAS_LIB) -lblas

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