The epel6 rpm for nwchem-mpich provides a binary that is not able to figure out where the MPI libraries are located.
nwchem-openmpi is able to load the libraries, instead.
$ LD_LIBRARY_PATH=. /usr/lib64/mpich2/bin/nwchem_mpich2
/usr/lib64/mpich2/bin/nwchem_mpich2: error while loading shared libraries: libmpich.so.1.2: cannot open shared object file: no such file or directory
$rpm -q -i nwchem-mpich2
Name : nwchem-mpich2 Relocations: (not relocatable)
Version : 6.3.2 Vendor: Fedora Project
Release : 7.el6 Build Date: Fri 07 Feb 2014 03:11:21 PM PST
Install Date: Mon 10 Feb 2014 11:34:32 AM PST Build Host: buildvm-23.phx2.fedoraproject.org
Group : Unspecified Source RPM: nwchem-6.3.2-7.el6.src.rpm
Size : 62342288 License: ECL 2.0
Signature : RSA/8, Sat 08 Feb 2014 09:49:00 AM PST, Key ID 3b49df2a0608b895
Packager : Fedora Project
URL : http://nwchemgit.github.io/
Summary : Nwchem - mpich2 version
Description :
NWChem aims to provide its users with computational chemistry tools that are
scalable both in their ability to treat large scientific computational
chemistry problems efficiently, and in their use of available parallel
computing resources from high-performance parallel supercomputers to
conventional workstation clusters.
Please cite the following reference when
publishing results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma,
H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong,
"NWChem: a comprehensive and scalable open-source solution for
large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010)
This package contains the mpich2 version.
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