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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