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

Reuti reuti at staff.uni-marburg.de
Fri Mar 17 23:08:20 PST 2006

Quoting John Bushnell <bushnell at chem.ucsb.edu>:

> 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)

I'm also not aware of a limit, but my answer was just targeting the suggested
machines with single dual-core CPUs. Let's rephrase: ...but limited to the
cores in each of the machines.

Sorry for the confusion.

-- Reuti

>      - John

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