No, the point is that in Gromacs version 4.0 (and all versions before) steps
were counted in plain int's, which are 32 bit. In version 4.5 they are 64 bit.

But I would suggest to upgrade to 4.5.3 for performance reasons.
If you can run a microsecond, you are probably running in parallel
over many core and 4.5.3 will also improve your performance.

Berk

> Date: Mon, 13 Dec 2010 18:16:28 +0100
> Subject: Re: [gmx-users] Re: tpbconv extension
> From: rmbio...@gmail.com
> To: gmx-users@gromacs.org
> 
> Hi Berk,
> 
> Thanks for the suggestion, does the tpr file generated by the options
> mention on PC would work on a server with older version of Gromacs
> i.e. 4.0...
> 
> Ram
> 
> On Mon, Dec 13, 2010 at 6:04 PM, Berk Hess <g...@hotmail.com> wrote:
> > 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
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> >> >>> 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
> >> >
> >> > ========================================
> >> > --
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