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

[Mark Abraham]

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