[gmx-users] How does gromacs checkpoint works

Husen R hus3nr at gmail.com
Thu Jun 23 09:53:51 CEST 2016


Hi,

Could you tell me the location of the code ?
is this the location of the code ->
gromacs-5.1.2/src/gromacs/gmxlib/checkpoint.cpp ?

regards,

Husen

On Thu, Jun 23, 2016 at 2:23 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> There's only the code. All you have to do is write down everything that you
> were going to need to read to do the next step (unless it's from the .tpr).
> Add some checksums of the last pieces of output files, so you can help the
> user not mangle their files upon restart. Decide how you're going to
> coordinate all your ranks/cores choosing to checkpoint at the same time.
> Pick a portable file format.
>
> Mark
>
> On Thu, Jun 23, 2016 at 4:15 AM Husen R <hus3nr at gmail.com> wrote:
>
> > Hi all,
> >
> > For academic purpose, I'm wondering how does checkpoint feature in
> Gromacs
> > works ?
> > is there any resource/tutorial that I can learn ?
> >
> >
> > Thank you in advance,
> >
> >
> > Husen
> > --
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