Re: AMBER: Problems simulating a big system

From: David A. Case <>
Date: Mon, 16 Jul 2007 18:44:09 -0700

On Mon, Jul 16, 2007, Jordi Camps wrote:
> I'm trying to run a MD simulation of a big system, and I'm getting some
> trouble with Amber 9.
> When I run the simulacion with sander (MPI version), the program crashes
> after a few steps wthout giving further information.

It's weird that it "crashes after a few steps". Try a short run (10 steps)
and set ntpr=1. Look at the behavior of the energies to see if something
points to the problem. Have you minimized the initial coordinates? Have you
run this system before (i.e, is this a restart of the previously successful
MD run, or is this the first one?)


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Received on Wed Jul 18 2007 - 06:07:36 PDT
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