Hi Adrian,
I understand that. I actually meant to say that I heard the restart file of
SMD simulation is not quite usable even if my simulation did not run out of
the wall time. Basically I have just heard that, but I am sorry I have not
tried myself and I did not know why. In your last email, do you mean if the
restart file is saved properly before the end of the walltime, I should be
able to use it as a restart file? Thank you very much!
Best,
Mo
On Wed, Oct 12, 2011 at 4:30 PM, Adrian Roitberg <roitberg.qtp.ufl.edu>wrote:
> This has nothing to do with SMD runs.
>
> If you hit the wallclock time, you sometimes do not see the 'last'
> restart fully written.
>
>
> You can pick the last frame form the mdcrd and create your new restart.
>
> Adrian
>
>
> On 10/12/11 4:26 PM, Mo Chen wrote:
> > Dear Amber users/developers,
> > I am trying to run SMD simulations on Ranger, but my simulations could
> not
> > finish before the maximum runtime (24 hours) even though I would use the
> > optimal number of cores. And I heard the SMD restart file is not quite
> > usable, but I did not understand why. May I ask anyone has encountered
> > similar situations? And how should I solve this problem? Thank you very
> > much!
> >
> >
> > Best,
> > Mo Chen
> > Graduate Student
> > 120 Stocking Hall
> > Cornell University
> > Ithaca, NY 14850
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
> --
> Dr. Adrian E. Roitberg
> Professor
> Quantum Theory Project, Department of Chemistry
> University of Florida
> roitberg.ufl.edu
>
> _______________________________________________
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Wed Oct 12 2011 - 14:00:03 PDT
