Hi, The mdrun I did was gmx mdrun -deffnm md_0_1 I write the command mdrun -cpi md_0_1_prev.cpt -append I tried to use -noappend, but still doesn't work.
/Elsaid On Sun, Feb 21, 2016 at 2:43 AM, Elsaid Younes <elk...@gmail.com> wrote: > 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.