Sorry, I mistook a million ps for a millisecond, this is a microsecond. The maximum number of steps in version 4.0 is INT_MAX, which is 2,147,483,647. >From the name of your tpr file it seems you are not exceeding this, so I don't know what's wrong exactly.
But for this reason (and many other reasons), you might want to consider upgrading to 4.5.3 (and possibly applying the bug-fix I mailed before). Berk > Date: Mon, 13 Dec 2010 17:56:43 +0100 > Subject: Re: [gmx-users] Re: tpbconv extension > From: rmbio...@gmail.com > To: jalem...@vt.edu; gmx-users@gromacs.org > CC: > > Hi Justin and Berk, > > Thanks for the suggestions. > > I am using gromacs 4.0.7 single precision, and would like to extend my > run each time by 1 microsec as it fits into the wall time on the > server for my system. > Please suggest. > > Thanks > Ram > On Mon, Dec 13, 2010 at 5:40 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > > > > ram bio wrote: > >> > >> Hi Justin, > >> > >> The command was: > >> > >> tpbconv -s memb12extnr42000ns.tpr -extend 1000000 -o > >> memb12extnr43000ns.tpr > >> > > > > Try using -nsteps instead. There are issues with -extend and -until (bad > > rounding, limits to the size of the number, etc) that can cause this > > problem. I believe all of this has been resolved as of Gromacs 4.5, for > > future reference. > > > > -Justin > > > >> Thanks > >> > >> Ram > >> > >> On Mon, Dec 13, 2010 at 5:35 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > >>> > >>> ram bio wrote: > >>>> > >>>> Dear Gromacs users, > >>>> > >>>> I am running a CG simulation for a peptide in lipid bilayer, and the > >>>> run didnot extend after 42000 ps using gromacs 4.0.7, > >>>> > >>>> Reading toplogy and shit from memb12extnr42000ns.tpr > >>>> Extending remaining runtime of by 1e+06 ps (now -2144967266 steps) > >>>> You've simulated long enough. Not writing tpr file > >>>> > >>>> Please give your suggestions to overcome this error. > >>>> > >>> What was your command? > >>> > >>> -Justin > >>> > >>>> Ram > >>>> > >>>> > >>>> > >>>> > >>>> On Mon, Dec 13, 2010 at 5:26 PM, ram bio <rmbio...@gmail.com> wrote: > >>>>> > >>>>> Dear Gromacs users, > >>>>> > >>>>> I > >>>>> > >>> -- > >>> ======================================== > >>> > >>> Justin A. Lemkul > >>> Ph.D. Candidate > >>> ICTAS Doctoral Scholar > >>> MILES-IGERT Trainee > >>> Department of Biochemistry > >>> Virginia Tech > >>> Blacksburg, VA > >>> jalemkul[at]vt.edu | (540) 231-9080 > >>> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > >>> > >>> ======================================== > >>> -- > >>> gmx-users mailing list gmx-users@gromacs.org > >>> http://lists.gromacs.org/mailman/listinfo/gmx-users > >>> Please search the archive at > >>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > >>> Please don't post (un)subscribe requests to the list. Use the www > >>> interface > >>> or send it to gmx-users-requ...@gromacs.org. > >>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > >>> > >> > > > > -- > > ======================================== > > > > Justin A. Lemkul > > Ph.D. Candidate > > ICTAS Doctoral Scholar > > MILES-IGERT Trainee > > Department of Biochemistry > > Virginia Tech > > Blacksburg, VA > > jalemkul[at]vt.edu | (540) 231-9080 > > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > > > ======================================== > > -- > > gmx-users mailing list gmx-users@gromacs.org > > http://lists.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > > Please don't post (un)subscribe requests to the list. Use the www interface > > or send it to gmx-users-requ...@gromacs.org. > > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
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