[Beowulf] Re:Gaussian in parallel (Geoff Galitz)

Donald Kinghorn kinghorn at pqs-chem.com
Tue Nov 30 17:04:08 EST 2004


Just a couple of comments; 

g03_C.02_w_LINDA  is a 64bit build on the Opteron under linux.

for example:

file l502.exe
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.

Cheers
-Don

> 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
http://www.pqs-chem.com

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