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

John Bushnell bushnell at chem.ucsb.edu
Fri Mar 17 18:24:35 EST 2006


Regarding limits of running Gaussian SMP parallel:

On Fri, 17 Mar 2006, Reuti wrote:
> 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.

   I was unaware of a "2 core" limit.  Are you sure that you cannot
run Gaussian on four cores in a dual-cpu dual-core SMP configuration?
(assuming compiled from source on Linux)

      - John
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