[AMBER] Problems with sander.MPI

From: Moacyr Comar <mcomjr.gmail.com>
Date: Wed, 25 Sep 2013 14:12:35 -0300

Dear Amber users,

I trying run a minimization of 20000 steps using sander.MPI but it failed
every time. I use CentOS 6.4, Amber 11 and AmberTools 1.5, When I use the
serial mode, the work finish well. However, in the parallel mode the
min.out stop at different step every time, that is, in the first try it
stop at 3100, in the second, 6300, in the third with a different value. I
use openmpi 1.6.5.

Every answer wil be very welcome!


Prof. Dr. Moacyr Comar Junior
Universidade Federal de São João del Rei
Campus Centro-Oeste
Divinópolis - MG
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Received on Wed Sep 25 2013 - 10:30:02 PDT
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