Re: [AMBER-Developers] problem in running pmemd.MPI

From: David A Case <>
Date: Thu, 25 Oct 2012 12:10:58 -0400

On Thu, Oct 25, 2012, InSuk Joung wrote:

> I installed amber from the master branch on Gordon(UCSD) and I have a
> problem in running pmemd.MPI. Here is my mdout file.

Please try a run with ntpr=1 (and nstlim some small value, say 100). That
might give more information about where the problem is (i.e. before or after
the first energy evaluation).

You should also try changing some of the parameters (again, on a short run;
for example set ntb=1 and ntp=0; and/or set ntr=0) to see if you can narrow
down the problem.


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Received on Thu Oct 25 2012 - 09:30:03 PDT
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