:-( ok Thanks, I will have to run this simulation again. Bye Adriana
*********************************************************** Dra. Adriana D. Garro Química Medicinal Facultad de Química, Bioquímica y Farmacia Universidad Nacional de San Luis IMASL-CONICET San Luis, Argentina Tel..............:+54 266 4424689 int 6153 e-mail...: adga...@unsl.edu.ar e-mail...: adrianagarr...@gmail.com ********************************************************** 2015-08-31 23:17 GMT-03:00 Justin Lemkul <jalem...@vt.edu>: > > > 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. > -- 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.
