[gmx-developers] Bug with continuation from checkpoint with gromacs 4.0.7
alexxyum at gmail.com
Wed Mar 17 08:39:06 CET 2010
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
> >>>>> starting mdrun 'Protein in water'
> >>>>> 500000 steps, 1000.0 ps (continuing from step 3377000, 6754.0
That looks strange. Since after restart from same tpr its already reached
~7ns. How can i check number of steps in tpr?
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
-------------- next part --------------
A non-text attachment was scrubbed...
Size: 198 bytes
Desc: This is a digitally signed message part.
More information about the gromacs.org_gmx-developers