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

Mark Abraham Mark.Abraham at anu.edu.au
Wed Feb 1 01:26:25 CET 2012

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.


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