Edo-
OK it compiled. This time I followed the procedure for Fedora 22 on the Documentation webpage. Here are the details:
CPU: Intel Core i7-930
NWChem version: Nwchem-6.6.revision27746-src.2015-10-20.tar.gz
OS:CentOS 7.x86_64 3.10.0-229.20.1.el7
python.x86_64 2.7.5-18.el7_1.1
python-devel.x86_64 2.7.5-18.el7_1.1
tcsh.x86_64 6.18.01-7.el7
openblas.x86_64 0.2.14-1.el7
openblas-devel.x86_64 0.2.14-1.el7
openblas-openmp.x86_64 0.2.14-1.el7
openblas-openmp64.x86_64 0.2.14-1.el7
openblas-serial64.x86_64 0.2.14-1.el7
openblas-threads.x86_64 0.2.14-1.el7
openblas-threads64.x86_64 0.2.14-1.el7
gcc-gfortran.x86_64 4.8.3-9.el7
gcc.x86_64 4.8.3-9.el7
openmpi.x86_64 1.6.4-5.el7
openmpi-devel.x86_64 1.6.4-5.el7
make.x86_64 1:3.82-21.el7
perl.x86_64 4:5.16.3-285.el7
Setting environment variables:
export USE_MPI=y
export NWCHEM_TARGET=LINUX64
export USE_PYTHONCONFIG=y
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
export BLAS_SIZE=8
export BLASOPT="-L/usr/lib64 -lopenblas64"
export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib/:$LD_LIBRARY_PATH
export PATH=/usr/lib64/openmpi/bin/:$PATH
export USE_ARUR=y
export NWCHEM_TOP=/usr/local/nwchem-6.6
export NWCHEM_MODULES="all python"
Tools_lib64.patch and Config_lib66.patch were applied per the directions on Download page.
Finally, II did:
make nwchem_config
make >& make.log
It required about 30 min. and produced an 83.6 mb nwchem executable.
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