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

[Alexey Shvetsov]

On Среда 17 марта 2010 10:47:50 Mark Abraham wrote:
> On 17/03/2010 6:39 PM, Alexey Shvetsov wrote:
> > 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?
> 
> Do the same as I suggested for checking your .cpt... use gmxcheck!
> 
> Mark

gmxcheck output for previos crashed and uresumable run

# Atoms  390476
Last frame         -1 time 6741.000   


Item        #frames Timestep (ps)
Step             1
Time             1
Lambda           1
Coords           1
Velocities       1
Forces           0
Box              1


gmxcheck output for new run with same tpr for last checkpoint

# Atoms  390476
Last frame         -1 time 7030.000   


Item        #frames Timestep (ps)
Step             1
Time             1
Lambda           1
Coords           1
Velocities       1
Forces           0
Box              1

---
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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