[gmx-users] GPU file

[Mark Abraham]

Hi,

You could have tried it ;-) Note that the xtc has reduced precision
(probably doesn't matter for your purpose) and your command omitted a key
option I specified.

Mark

On Tue, 24 Jan 2017 12:24 RAHUL SURESH <drrahulsuresh at gmail.com> wrote:

>  gmx mdrun -rerun md.xtc deffnm md in my cpu.
>
> Hope this will get me the necessary file. Isnt it?
>
> On Tue, Jan 24, 2017 at 4:10 PM, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
> > Hi,
> >
> > As the md.log file reports, energy groups aren't implemented on GPUs. You
> > can use
> >
> > mdrun -s topol.tpr -rerun traj.trr -nb cpu
> >
> > to get them for the frames you saved.
> >
> > Mark
> >
> > On Tue, Jan 24, 2017 at 10:54 AM RAHUL SURESH <drrahulsuresh at gmail.com>
> > wrote:
> >
> > > Why is that ENERGY is 0 when simulation is from GPU.
> > >
> > > and how to get the energy file by running in in cpu
> > >
> > > --
> > > *Regards,*
> > > *Rahul Suresh*
> > > *Research Scholar*
> > > *Bharathiar University*
> > > *Coimbatore*
> > > --
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>
> --
> *Regards,*
> *Rahul Suresh*
> *Research Scholar*
> *Bharathiar University*
> *Coimbatore*
> --
> Gromacs Users mailing list
>
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> posting!
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