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 -- ================================================== 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 [email protected] | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
