[CP2K-user] [CP2K:20187] Computing FES from multiple RESTART files

[Diana Marlén Castañeda Bagatella]

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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