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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