[gmx-users] Restarting a crashed MD run

Tsjerk Wassenaar tsjerkw at gmail.com
Tue May 1 17:54:26 CEST 2007

Hi Belquis,

I think you have the same problem mentioned on this list a short while
ago: you're trajectory (.trr) probably didn't contain velocities other
than the first frame. Check the .mdp options (nstvout).



On 5/1/07, bmmothan at ucalgary.ca <bmmothan at ucalgary.ca> wrote:
> Hello all,
> I restarted a crashed run due to power outage using these command lines:
> tpbconv -s md0-30ns.tpr -f md0-30ns.trr -e  md0-30ns.edr -o md0-30ns-C.tpr
> then
> mdrun -s md0-30ns-C.tpr -e md0-30ns-C.edr -o  md0-30ns-C.trr -x
> md0-30ns-C.xtc -c after_md0-30ns-C.gro -g  md0-30ns-C.log
> The run was for 30 ns..However the new tpr started from time zero and it
> didnt do a continuation run from the crashed md. it is doing the whole 30
> ns again, instead of completing what was left from the first run. It seems
> I am missing something? would anyone plz direct me on how to do this?
> Thank you
> Belquis
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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