Compiling NWChem 7

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I would like to know how to install version 7.0 to run in parallel, I have tried the same as I did with version 6.8.1, but without success. can anybody help me?

Thank you for your attention.

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Could you post details about your installation problems? What platform are you using (e.g. Ubuntu, Fedora, etc ..)?

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I downloaded the file: nwchem-7.0.0-release.revision-2c9a1c7c-srconly.2020-02-26.tar.bz2.

My bash.bashrc file in /etc:

  1. NWChem-7.0.0
export NWCHEM_TOP=/scr/programas/nwchem-7.0.0
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/scr/programas/openmpi-3.1.4
export MPI_LIB=/scr/programas/openmpi-3.1.4/lib
export MPI_INCLUDE=/scr/programas/openmpi-3.1.4/include
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -lpthread"
export LD_LIBRARY_PATH=/scr/programas/openmpi-3.1.4/lib/:$LD_LIBRARY_PATH
export USE_PYTHONCONFIG=y
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
export USE_64TO32=y


when I compile I give the following commands:

cd /scr/programas/nwchem-7.0.0/src

/scr/programas/nwchem-7.0.0/src$ make 64_to_32
config/makefile.h:227: /scr/programas/nwchem-7.0.0/src/config/nwchem_config.h: Arquivo ou diretório inexistente
config/makefile.h:2744: *** Please define LAPACK_LIB if you have defined BLASOPT or BLAS_LIB. Pare.

In version 6.8.1 I used the commands:

cd /scr/programas/nwchem-6.8.1/src
make nwchem_config NWCHEM_MODULES="all python"
make 64_to_32
make

Thank you for your attention.

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export LAPACK_LIB="-lopenblas -lpthread -lrt"

https://github.com/nwchemgit/nwchem/wiki/Compiling-NWChem#optimized-math-libraries

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Thank you very much, the installation has now been successfully completed.


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