[gmx-users] different checkpoint from remd after crash

[Mark Abraham]

This is part of what state_prev.cpt is for - if only some of the new .cpt
files have made it to disk, you still have a full set of matching .cpt
files, but not with consistent names. Use gmxcheck to see the times.

Mark


On Fri, Apr 19, 2013 at 3:24 PM, andrea spitaleri
<spitaleri.andrea at hsr.it>wrote:

> Hi there,
>
> I am performing a remd (8 replica) using gromacs-4.5.3
> Unfortunately, the job crashed for a problem with our cluster. We
> attempted to restart the simulation using the checkpoint files, but two on
> the eight have different time frame.
> To restart the simulation, I used the old feature of tpbconv, i.e. cut the
> all trr files to the same time, regenerate new tpr files from them.
>
> I am wondering whether there is a smart way to proceed in that situation,
> i.e. generate a new checkpoint file from the trr.
>
> thanks in advance
>
> and
>
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> Andrea Spitaleri PhD
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