[Beowulf] [owner-chemistry@ccl.net: CCL:G: parallel G03 in Linux cluster]

Reuti reuti at staff.uni-marburg.de
Fri Mar 17 14:29:31 PST 2006


Quoting Jess Cannata <jac67 at georgetown.edu>:

> Eugen Leitl wrote:
>
>> Hello Everybody,
>>
>> I am planning to buy sixteen AMD64 Athlon dual core machines (with 
>> Linux) for running G03 in parallel. They will be connected by 
>> ethernet. I never have any experience in running gaussian with Linux 
>> cluster.  So my questions are the following:
>>
>> 1.  Can G03 be run parallel in the above configuration?
>> 2. Do you need to have Linda for running parallel in the above 
>> configuration?
>>
> You need Linda to run G03 in parallel.

The OpenMP parallelization should also work without Linda - but of course
limited to some routines and 2 cores.

>
>> 3. Do you recommend any other processor?
>>
> We run G03 on both Xeon and Opteron Beowulf Clusters and are very 
> pleased with the Opterons.
>
>> 4. Which brand of Linux is good for running G03 parallel?
>>
> This depends on whether you have the binary or source code version. 
> If you use the binaries, you should follow Gaussian's 
> recommendations. We run G03 (64-bit) on SuSE 9.0 and RedHat AS 4 
> without any problems.
>
>> 5. Pals sharer your experience with  running G03 parallel in Linux 
>> cluster (like tricks, problems, failure etc).
>>
> Good luck! G03 can be finicky.

For a Tight Integration into SGE I put some hints on their list (if you intend
to use a queuing system):

http://gridengine.sunsource.net/servlets/ReadMsg?listName=users&msgNo=7317
http://gridengine.sunsource.net/servlets/ReadMsg?listName=users&msgNo=14600

and worth to note a 3rd party hint:

http://gridengine.sunsource.net/servlets/ReadMsg?listName=users&msgNo=14603

HTH - Reuti

>
> Jess
>
>> Thanks in advance
>> Debasis
>>
>>
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