[gmx-users] different mdrun errors in different machines

[Rebeca García Fandiño]

I forgot to say...the version of GROMACS is exactly the same for both machines...

rober at caffesito:~$ mdrun --version

GROMACS:    gmx mdrun, VERSION 5.0.4



ubuntu at ip-172-31-26-213:~$ mdrun --version

GROMACS:    gmx mdrun, VERSION 5.0.4

The only difference is architecture.

The 32-architecture is the one that fails. :-(

Cheers,

Rebeca.

Dr. Rebeca Garcia
Santiago de Compostela University


> Date: Thu, 5 Mar 2015 07:53:56 -0500
> From: jalemkul at vt.edu
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] different mdrun errors in different machines
> 
> 
> 
> On 3/5/15 7:45 AM, Rebeca García Fandiño wrote:
> > Dear GROMACS users,
> > I am carrying out a MD simulation in GROMACS, and I am having problems in the mdrun step. We have tried it in two different machines:
> >
> > -The first of them is a 64 bytes system. There is no problem at all in this machine.
> >
> > -However, in another machine of 32 bytes system,  mdrun step leads to an error:
> >
> > NOTE: the minimum cell size is smaller than 1.05 times the cell size limit, will not turn on dynamic load balancing
> >
> > NOTE: This file uses the deprecated 'group' cutoff_scheme. This will
> >
> > be removed in a future release when 'verlet' supports all interaction forms.
> >
> > This error could be associated to the size of the box, as it has been previously suggested
> >
> > http://comments.gmane.org/gmane.science.biology.gromacs.user/24594
> >
> > However, if it was the problem, why is it not taking place in both machines? Could it be maybe a problem related with the architecture?
> >
> 
> More likely the machines have different versions of GROMACS.  If the first is 
> not complaining about the group cutoff scheme, then it is using an older version 
> of GROMACS.
> 
> -Justin
> 
> -- 
> ==================================================
> 
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
> 
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
> 
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
> 
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