[gmx-users] difference in energy when using -nb cpu

[Mark Abraham]

Not so far. You are comparing the results of two different chaotic
processes - see
http://www.gromacs.org/Documentation/Terminology/Reproducibility

Mark


On Tue, Apr 1, 2014 at 1:05 AM, Rafael I. Silverman y de la Vega <
rsilverm at ucsc.edu> wrote:

> Hi all,
> I am running a nvt position restrained equilibration step on a protein,
> with the native GPU accelerated run, I get
> Potential Energy  = -5.4152162e+05
> Maximum force     =  2.4561725e+02 on atom 2350
> Norm of force     =  5.0402722e+00
>
> but same .tpr file I get with -nb cpu
>
> Potential Energy  = -5.4509656e+05
> Maximum force     =  1.5848671e+02 on atom 2350
> Norm of force     =  3.1396613e+00
>
> Does this indicate I have bad combination of parameters?
> Thanks
> --
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