Pretty sure. I ran other simulations in the same system and worked just fine.
About the frames, each file contains different number of frames, apparently random numbers (one file contains 400ns of data and other contains 10ns) 2014-02-23 17:54 GMT+01:00 Dr. Vitaly Chaban <vvcha...@gmail.com>: > are you sure that your binary is parallel? > > how many frames do those trajectory files contain? > > Dr. Vitaly V. Chaban > > > On Sun, Feb 23, 2014 at 5:32 PM, Marcelo Depólo <marcelodep...@gmail.com> > wrote: > > Maybe I should explain it better. > > > > I am using "*mpirun -np 24 mdrun -s prt.tpr -e prt.edr -o prt.trr*", > pretty > > much a standard line. This job in a batch creates the outputs and, after > > some (random) time, a back up is done and new files are written, but the > > job itself do not finish. > > > > > > 2014-02-23 17:12 GMT+01:00 Justin Lemkul <jalem...@vt.edu>: > > > >> > >> > >> On 2/23/14, 11:00 AM, Marcelo Depólo wrote: > >> > >>> But it is not quite happening simultaneously, Justin. > >>> > >>> It is producing one after another and, consequently, backing up the > files. > >>> > >>> > >> You'll have to provide the exact commands you're issuing. Likely you're > >> leaving the output names to the default, which causes them to be backed > up > >> rather than overwritten. > >> > >> > >> -Justin > >> > >> -- > >> ================================================== > >> > >> Justin A. Lemkul, Ph.D. > >> Ruth L. Kirschstein NRSA Postdoctoral Fellow > >> > >> Department of Pharmaceutical Sciences > >> School of Pharmacy > >> Health Sciences Facility II, Room 601 > >> 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. > >> > > > > > > > > -- > > Marcelo Depólo Polêto > > Uppsala Universitet - Sweden > > Science without Borders - CAPES > > Phone: +46 76 581 67 49 > > -- > > 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. > -- Marcelo Depólo Polêto Uppsala Universitet - Sweden Science without Borders - CAPES Phone: +46 76 581 67 49 -- 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.
