[gmx-users] can mdrun append output files without the proper .cpt?

Alex Marshall amarsh59 at uwo.ca
Wed Feb 1 01:50:03 CET 2012

Thanks Mark!

On Tue, Jan 31, 2012 at 7:26 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

>  On 28/01/2012 7:09 AM, Alex Marshall wrote:
> Hi all,
> I was trying to extend my simulation but I used the wrong .tpr file when I
> called mdrun_mpi. I didn't catch it in time and my checkpoint files were
> overwritten. Now I've used GROMPP to extend the simulation (as directed in
> http://www.gromacs.org/Documentation/How-tos/Extending_Simulations), but
> when I use mdrun_mpi -append with the extended .tpr file, new output files
> are generated anyway. Is there a way around this, or will I just have to
> use trjcat or something once the new run has finished?
> The .cpt files contain checksums of the files that were written with them,
> which are checked when attempting to append later. If they don't match,
> mdrun is conservative and writes new files. So you will have to cut and
> paste later.
> Mark
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Alex Marshall
M.Sc. Candidate
Department of Applied Mathematics
The University of Western Ontario
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