On 4/18/17 1:21 AM, Adarsh V. K. wrote:
Dear all, I use Gromacs 5.1.4 for protein ligand simulation. How can I restart a stopped simulation after a power failure? I used the following command to restart the stopped simulation at 6.5 ns. *mdrun -s md.tpr -cpi state.cpt* Even Though the simulation appeared to be restarted successfully and completed required 8.0 ns, the data analysis showed that the simulation was stopped at 6.5ns...!!!. ( Not re-started from 6.5 ns and continued till 8.0 ns.)
What does gmx check tell you about your files, e.g. how many frames does it find in the trajectory? Does the .log file or stderr/stdout give any clues about how appending was treated?
-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].
