[gmx-users] problem with energy minimization

[Emanuel Birru]

Yeah, Tsjerk is is right, it seems you are using 4 cpu and your system is too small to run in on more than one node (CPU).
________________________________
From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of Tsjerk Wassenaar [tsjerkw at gmail.com]
Sent: Tuesday, January 31, 2012 5:58 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] problem with energy minimization


Hi Anushree,

You're not using a single cpu, although you probably think you do. Is this em in vacuum or just a small system? Either way, you can enforce running on a single cpu by adding '-nt 1' to the mdrun options.

Cheers,

Tsjerk

On Jan 31, 2012 7:53 AM, "Anushree Tripathi" <anushritripathi at gmail.com<mailto:anushritripathi at gmail.com>> wrote:

I am using single CPU for this simulation.


On Tue, Jan 31, 2012 at 11:09 AM, Emanuel Birru <Emanuel.Birru at monash.edu<mailto:Emanuel.Birru at monash.edu>> wrote:

> >   > > From: gmx-users-bounces at gromacs.org<mailto:gmx-users-bounces at gromacs.org> [mailto:gmx-users-bounces at gromacs.org<mailto:gmx-users-bounces at gromacs.org>] On Behalf Of An...

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