[gmx-developers] Bug with continuation from checkpoint with gromacs 4.0.7

[Alexey Shvetsov]

On Вторник 16 марта 2010 05:45:22 Mark Abraham wrote:
> On 16/03/2010 10:21 AM, Alexey Shvetsov wrote:
> > On Вторник 16 марта 2010 01:45:42 Roland Schulz wrote:
> >> Hi,
> >> 
> >> what is nsteps in the mdp file?
> >> 
> >> Did the simulation up to this point really did 3377000 steps?
> >> 
> >> Roland
> > 
> > nstep is 50000000 (10ns with 2fs timestep)
> 
> No. Like I suggested, the run you asked for with this .tpr is already
> finished.
> 
> >>>>> starting mdrun 'Protein in water'
> >>>>> 500000 steps,   1000.0 ps (continuing from step 3377000,   6754.0
> 
> Mark
That looks strange. Since after restart from same tpr its already reached 
~7ns. How can i check number of steps in tpr?
-- 
Best Regards,
Alexey 'Alexxy' Shvetsov
Petersburg Nuclear Physics Institute, Russia
Department of Molecular and Radiation Biophysics
Gentoo Team Ru
Gentoo Linux Dev
mailto:alexxyum at gmail.com
mailto:alexxy at gentoo.org
mailto:alexxy at omrb.pnpi.spb.ru
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