[CP2K-user] [CP2K:16523] Difficulties with Install & existing libraries

[Sam Broderick]

Thanks! That did the trick!

I had used --enable-fortran per the command line help, but it apparently 
was ignored.

Rgds
Sam

On Thursday, January 27, 2022 at 5:34:14 PM UTC+1 Matthias Krack wrote:

> Hi 
>
>  
>
> The libint installer sometimes fails to build the Fortran interface, i.e. 
> the module file libint_f.mod. The installer (makefile) uses the CXX instead 
> of the Fortran linker to generate the module file which does not work in 
> all cases. Change to the libint-2.6.0 build folder and run “make fortran” 
> there. This should generate a libint_f.mod file in the subfolder 
> libint-2.6.0/fortran which is installed (copied) after “make install”.
>
>  
>
> I don’t see any --D__SCALAPACK flag in your arch file which is required 
> for parallel builds (-D__parallel) using MPI.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *Von:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *Sam 
> Broderick
> *Gesendet:* Donnerstag, 27. Januar 2022 16:53
> *An:* cp2k <cp... at googlegroups.com>
> *Betreff:* [CP2K:16517] Difficulties with Install & existing libraries
>
>  
>
> 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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