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. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/0daa6c9f-bfd6-49dd-9b00-9726dc1c1fe2n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/0daa6c9f-bfd6-49dd-9b00-9726dc1c1fe2n%40googlegroups.com</a>.