On 11/02/2012 05:48 PM, Justin Lemkul wrote:
That system is not small, it's rather large. Are you sure each replica is really running on 24 processors? It occurred to me that there was a problem in 4.5.4 that was fixed for 4.5.5, but the "fix" was really just a workaround, allowing a maximum of 2 processors if GBSA calculations were invoked in parallel:

http://redmine.gromacs.org/issues/777

Your log file will tell you for sure.

-Justin

oh, My..... only 2 core for each GBSA jobs..... How about the 4.6?

thanks
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