It says: No previous checkpoint file present, assuming this is a new run. Reading file md_0_1.tpr, VERSION 5.0.4 (single precision) Changing nstlist from 10 to 20, rlist from 1 to 1.03
then start...... /Elsaid On Sun, Feb 21, 2016 at 3:21 AM, Elsaid Younes <elk...@gmail.com> wrote: > Ok, How can I use md_0_1.tpr instead of topol.tpr > > /Elsaid > > On Sun, Feb 21, 2016 at 2:59 AM, Elsaid Younes <elk...@gmail.com> wrote: > >> 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.