[gmx-users] different mdrun errors in different machines

[Justin Lemkul]

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

-- 
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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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