| 2:51:22 PM PST - Sat, Nov 10th 2018 |
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Compiling NWChem 6.8.1 on CentOS 7.5.1804
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This works now, so I should briefly describe what I did. The kernel is 3.10.0-862.14.4.el7.x86_64.
(All as su.)
The following programs were installed::
openmpi.x86_64 1.10.7-1.el7
openmpi-devel.x86_64 1.10.7-1.el7
make.x86_64 1:3.82-23.el7
python.x86_64 2.7.5-69.el7_5 (not 3..)
python-devel.x86_64 2.7.5-69.el7_5 (not 3..)
gcc.x86_64 4.8.5-28.el7_5.1
gcc-c++.x86_64 4.8.5-28.el7_5.1
gcc-gfortran.x86_64 4.8.5-28.el7_5.1
tcsh.x86_64 6.18.01-15.el7
openssh.x86_64 7.4p1-16.el7
openssh-clients.x86_64 7.4p1-16.el7
environment-modules.x86_64 3.2.10-10.el7
hwloc-libs.x86_64 1.11.8-4.el7
openblas-devel 0.3.3-2.el7
scalapack-openmpi-devel 2.0.2-15.el7
elpa-openmpi-devel 2015.11.001-6.el7
which 2.20-7.el7
tar 2.1.26-34.el7
The NWchem src file (121 MB) was downloaded and expanded with $ tar xvjf filename command
nwchem-6.8.1-release.revision-v6.8-133-ge032219-src.2018-06-14.tar.bz2
Environment variables were set essentially as described for CentOS 7.1:
export NWCHEM_TOP=/usr/local/nwchem-6.8.1
export NWCHEM_TARGET=LINUX64
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export USE_PYTHONCONFIG=y
export USE_64TO32=y
export USE_MPI=y
export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
export SCALAPACK="-L/usr/lib64/openmpi/lib -lscalapack "
export SCALAPACK_SIZE=4
export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib/:$LD_LIBRARY_PATH
export ELPA="-I/usr/lib64/gfortran/modules/openmpi -L/usr/lib64/openmpi/lib -lelpa"
export PATH=/usr/lib64/openmpi/bin/:$PATH
Then compiled with
% cd /usr/local/nwchem-6.8.1/src
% make nwchem_config NWCHEM_MODULES="all python"
% make 64_to_32
% make >& make.log
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