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

[Mark Abraham]

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