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

[Krack Matthias (PSI)]

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

 

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[Sam Broderick]

Thanks! That did the trick!

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

Rgds

Sam

[Sam Broderick]

My saga with installation continued. I got a weird interaction between -llapack and -lscalapack.

If I'm not mistaken, at least some other codes handle scalapack as optional per a direction in the input code.

Apparently, it causes issues for cp2k and I got errors complaining about:

undefined reference to `std::ios_base::Init::Init()'

starting with `_GLOBAL__sub_I_libint2_build_default' and 3891 more.

If I remove -llapack, it goes away. Any thoughts or comments?

[Krack Matthias (PSI)]

Hello Sam

 

It is difficult to guess what’s wrong from the info you provided.

In case you have a standard GNU/Linux system, you can try to install the current CP2K trunk version running

 

• git clone --recursive https://github.com/cp2k/cp2k.git cp2k
• cd cp2k
• source arch/Linux-gnu-x86_64.psmp
• make -j ARCH=Linux-gnu-x86_64 VERSION=psmp

 

Did you try that already?

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