Thanks for the feedback!
In order to use nwchem-mpich2 one needs to load the mpich module, but there seem to be a bug in the
mpich2-1.2.1-2.3.el6.x86_64 package, where the module does not export LD_LIBRARY_PATH.
Therefore the full instructions for running nwchem-mpich2 (until the bug is fixed) on x86_64 should read:
module purge
module load mpich2-x86_64
echo "MPD_SECRETWORD=change_that_to_secret" > ~/.mpd.conf
chmod 600 ~/.mpd.conf
mpd --daemon
echo -e "geometry\nH 0 0 0\nH 0 0 1\nend\nbasis\nH library STO-3G\nend\ntask dft energy" > test.nw && LD_LIBRARY_PATH=$MPI_LIB mpiexec -np 2 `which nwchem_mpich2` test.nw
See https://bugzilla.redhat.com/show_bug.cgi?id=1063493
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