[gmx-users] Resuming GROMACS simulation in a different computer?

[Justin Lemkul]

On 6/9/15 2:04 PM, Jorge Fernandez de Cossio Diaz wrote:
> Suppose I have a GROMACS simulation that was running on a computer with a given number of processors. This run was interrupted for some reason. Now I want to resume it by using the checkpoint .ctp file, but I want to resume it in a different computer. The second computer can have a different number of processors that the first computer, different RAM, etc. Is this safe?

mdrun may warn you about a mismatch in threads between what's in the .cpt and 
what you're using now, but in principle this should be fine.  All the necessary 
files are portable between machines.

-Justin

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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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