Thanks Mark! On Tue, Jan 31, 2012 at 7:26 PM, Mark Abraham <[email protected]>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 > > > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- Alex Marshall M.Sc. Candidate Department of Applied Mathematics The University of Western Ontario
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