----- Original Message ----- From: Nimesh Jain <[email protected]> Date: Friday, September 3, 2010 1:13 Subject: [gmx-users] Restart Replica Exchange To: Discussion list for GROMACS users <[email protected]>
> Hi, > > I was wondering if anyone knows whether it is possible to restart a replica > exchange simulation if it stops during the run. I tried it once before and > got the error that all the replicas should be at the same time step for > replica exchange. When I checked the time step of different replicas, there > was a few 10s of picoseconds difference b/w them. Is there a way to > circumvent this problem and restart replica exchange? This issue will normally only arise if your run finished abnormally. I seem to recall discussion of it somewhere. Perhaps you need to restart in a different manner (hint: telling us your command lines would have been useful), e.g. using the checkpoint files properly. Alternatively, since the differences cannot span a replica exchange, you could try running the lagging simulations in serial until they're all in sync. Mark
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