[AMBER] mpi error in Amber16

From: Hirdesh Kumar <hirdesh.iitd.gmail.com>
Date: Mon, 30 Jan 2017 14:26:34 -0600

I recently installed Amber16 on my system. I am trying to perform all-atom
MD simulation of my system (protein-ligand).

I got following error while minimizing my system:

*Primary job terminated normally, but 1 process returneda non-zero exit
code.. Per user-direction, the job has been
detected that one or more processes exited with non-zero status, thus
causingthe job to be terminated. The first process to do so was: Process
name: [[64377,1],0] Exit code: 2*

Surprisingly, when I tried identical files on a server (in which amber16 is
installed), the job runs just fine.

On my system, I submit my job as:
*mpirun -np 16 pmemd.MPI -O -i min2.in <http://min2.in> -p complex.prmtop
-c min1.rst -r min2.rst -o min2.out -ref min1.rst*

While on the server, I use PBS to submit same job.

Please suggest me what am I doing wrong?

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Received on Mon Jan 30 2017 - 12:30:02 PST
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