[Beowulf] Gaussian in parallel

[Geoff Galitz]

Interesting.  I was under the impression that SDSC had
a linux cluster that ran g03 in parallel.  I'm not exactly sure
of their relationship, I guess not all SDSC systems are
part of the NCSA.

We do have it running on two clusters here, it was not
trivial.  The hardest part was using a supported platform
and integrating that into our environment.  We ended up
using Redhat 8 for it, not willingly.  I chatted with the folks
at Gaussian and different people gave me contradictory
information as to whether it worked on more modern
Redhat variants (RHEL, Centos, WBEL and the like).

I tested it on Centos and ran  into problems.

On RH8, we the trick was to make sure we were calling
the linda binaries and using scratch files that were accessible
across the cluster.

Also, g03 (according to Gaussian) is still 32-bit in Linux
environments and may be memory bound as a result.


-geoff

http://www.galitz.org