From: René Hafner TUK (hamburge_at_physik.uni-kl.de)
Date: Fri Jul 30 2021 - 01:18:07 CDT
Hi Amir,
numsteps must be larger than firsttimestep in order for any step
will be done.
numsteps can be used to complete a certain number missing number of steps:
i.e. setting it to 1.000.000 in your case makes namd run for the missing
48.000 timesteps.
And "run XXX" muste be removed when using numsteps.
For any other guidance you need to give the specific error line.
Cheers
René
On 7/30/2021 8:06 AM, Amir Zeb wrote:
> Hello NAMD users!
>
> I want to restart a simulation in NAMD, which was previously
> stopped/crashed.
> I'm getting an error "Fatal error: Errors in the configuration file"
> when I restart my simulation and I uncomment:
> firsttimestep 952000 ;# last step from previous simulation
> numteps 150000 ;# total number of steps
> but when I comment these steps as:
> #firsttimestep
> #numsteps
> The simulation restarts smoothly, but the dcd file will print the
> trajectory from the beginning.
> Could anyone please help me to solve this problem?
>
> I shall be thankful for the cooperation.
>
> Amir
-- -- Dipl.-Phys. René Hafner TU Kaiserslautern Germany
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