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

Anand Vaidya anand at novaglobal.com.sg
Mon Mar 20 10:25:37 EST 2006


On Saturday 18 March 2006 07:24, John Bushnell wrote:
> 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)

We have tested G03 (c01) on an IBM e326 DualCore Dual CPU Opteron 1U 
server(total 4-cores, 4GB DDR1), with eval PGI licenses. G03 runs well in 
this config. The additional bonus is this: the researcher reported performance 
of 3.4-3.5x compared to running on just 1-core. 

Regards,
Anand


>
>       - John
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