[CP2K-user] [CP2K:20192] Re: Computing FES from multiple RESTART files

[Marcella Iannuzzi]

Dear Diana, 

I am not sure that I fully understand your problem. 
I suppose you are running metadynamics. If not, please provide more 
information.
If you properly restart the simulation, restarting also the metadynamics if 
this is the case, the new restart file contains the whole information.
The graph code can be used to evaluate the FES at any step using the last 
generated restart file.

Regards
Marcella



On Tuesday, May 7, 2024 at 8:55:00 PM UTC+2 dimac... at gmail.com wrote:

> Hello everyone,
> I hope you are doing well.
>
> I am running calculations in a cluster that constrains them to 3 days per 
> job; after these 3 days, I need to rerun the simulation from their last 
> checkpoint.
>
> CP2K generates a restart file during the simulation process, which is used 
> by the graph.popt program (included in the CP2K module) to save the free 
> energy surface (FES) path in a file called fes.dat. Likewise, the same 
> restart file can be used to continue the simulation from its last 
> interruption (checkpoint).
>
> The inconvenience happens when the simulation is interrupted as the 
> restart file only saves the simulation progress during the 3-day wall time. 
> Hence, graph.popt can only save the fes path of the last piece of 
> simulation. To avoid losing information, I copy the restart of the 
> interrupted simulation to a new folder and continue the simulation in this 
> new folder. However, graph.popt can read only one restart file, and I 
> cannot find any way to create a restart file containing the information of 
> the simulation (which is split into several pieces) and make it readable 
> for graph.popt.
>
> I would greatly appreciate it if someone could advise me on how to compute 
> the FES of the whole simulation properly. 
>
> I wish you a great day, and thanks for your time,
> Diana.
>

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