[gmx-users] Re: why it is so slow

Albert mailmd2011 at gmail.com
Fri Nov 2 17:54:28 CET 2012

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?


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