Re: [AMBER] TI minimizations cannot be performed with > 2 CPUs

From: case <>
Date: Sun, 20 Mar 2011 09:26:04 -0400

On Fri, Mar 18, 2011, Dian Jiao wrote:
> I am running TI minimization with softcore using Amber 10. My two input
> files look like this:

First, make sure that the softcore minimization test is working: see
$AMBEHROME/test/softcore/min. Then try to see what is different in your case
than in the test case, and try to slowly change it to yours. One thing I see
worth trying is that you are setting both scmask and crgmask, (although I
don't see why this would lead to the behavior you report).

Also, see if the problem is only with minimization, or happens with MD as


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Received on Sun Mar 20 2011 - 06:30:02 PDT
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