| 8:54:29 AM PDT - Fri, Apr 3rd 2020 |
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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:
- 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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