On 8/31/15 11:52 AM, Adriana Garro wrote:
Dear Gromacs users, My 100 ns simulation finish but in a wrong way, I knew it when I tried to use an analizing tool and the message was the next one Fatal error: Magic Number Error in XTC file (read 0, should be 1995) It seems that this kind of error is related to the network file system. My first attempt was restart (I am using gromacs 4.5.5) mdrun -s topol.tpr -cpi state.cpt but of course it finished immediately then I realized that the number of steps was reached. I did a copy of the md.xtc file while it was running in order to see how things were going on, aproximately at 85 ns, so I would like to know if it is possible to extend my simulation using this 85ns xtc file. (without having cpt file)
The .xtc has nothing useful about the state of the simulation. A set of coordinates is inadequate for properly continuing a simulation.
-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 jalem...@outerbanks.umaryland.edu | (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 gmx-users-requ...@gromacs.org.
