Still asks for topol.tpr? Can I have that file
/Elsaid On 2/20/16 6:49 PM, Elsaid Younes wrote: >* Hi, *>>>* If I have this file md_0_1_prev.cpt What is the text exactly? It asks *>* for topol.tpr * I gave you the command-line options that are new to the mdrun command line. Run whatever mdrun you did before, but add -cpi -append. Doing this is a routine task, covered on the website and in half a million posts in the archive (Google is your friend). -Justin >* On 2/20/16 5:32 PM, Elsaid wrote: *>>* * The simulation has the time, which is time of the wanted simulation. But the *>* *>* job was killed by the server. *>* * *>* If the simulation terminated prior to completion, you don't need to operate on *>* the .tpr file at all. Just continue from the last checkpoint *>>* mdrun -cpi -append *>>* -Justin* On Sun, Feb 21, 2016 at 1:49 AM, Elsaid Younes <elk...@gmail.com> wrote: > Hi, > > > If I have this file md_0_1_prev.cpt What is the text exactly? It asks for > topol.tpr > On 2/20/16 5:32 PM, Elsaid wrote: > >* The simulation has the time, which is time of the wanted simulation. But > >the > *>* job was killed by the server. > * > If the simulation terminated prior to completion, you don't need to operate on > the .tpr file at all. Just continue from the last checkpoint > > mdrun -cpi -append > > -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 > jalemkul at outerbanks.umaryland.edu > <https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users> | (410) > 706-7441http://mackerell.umaryland.edu/~jalemkul > > > > On Sun, Feb 21, 2016 at 12:32 AM, Elsaid <elk...@gmail.com> wrote: > >> The simulation has the time, which is time of the wanted simulation. But >> the job was killed by the server. >> /Elsaid >> > > -- 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.
