[Beowulf] Re:Gaussian in parallel (Geoff Galitz)
kinghorn at pqs-chem.com
Tue Nov 30 14:04:08 PST 2004
Just a couple of comments;
g03_C.02_w_LINDA is a 64bit build on the Opteron under linux.
l502.exe: ELF 64-bit LSB executable, AMD x86-64, version 1 (SYSV), for
GNU/Linux 2.4.1, dynamically linked (uses shared libs), stripped
Note that it uses the old thread libs i.e. it needs an LD_ASSUME_KERNEL=2.4.1
on Fedora Core2
I've installed it on several Opteron cluster running Fedora Core2. Runs well
and scales good at least out to the 16 processes that I've tested. I don't
know about big memory jobs since I've only done minimal testing to be sure
that things are working correctly. Gaussian asks that we not benchmark it,
and we don't.
I'll be doing Mandrake10.1-x86_64 clusters soon and expect to do G03 installs
on some of them too.
Gaussian tests with SuSE 9.0 for the Opteron and had some difficulties with
SuSE 9.1. They usually recommend SuSE 9.0.
I've installed 32bit G03 on RedHat 8.0,9, Mandrake9.0,9.1,9.2,10.0 SuSE9.0,
... no real problems.
Compiling is sometimes a nuisance but no more than you'd expect for a huge
program that is supported on so many platforms.
> 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.
Dr. Donald B. Kinghorn Parallel Quantum Solutions LLC
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