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sharc-md / sharc

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
https://www.sharc-md.org
GNU General Public License v3.0
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Diagnostics.py: "Intruder states: Missing steps in output.log" when extending a trajectory #37

Open MartinPeschel opened 1 year ago

MartinPeschel commented 1 year ago

Hello everyone!

I ran a trajectory to tmax successfully, then increased tmax and added restart to the input to get more simulation time. When analyzing the result with diagnostics.py the restarted trajectory is shows the message Intruder states: Missing steps in output.log and T_use does not increase, even though the trajectory ran successfully. I found a work-around by manually editing output.log and removing the first sharc footer lines and the second sharc header lines. Is there a better way?

maisebastian commented 1 year ago

Hi Martin, thanks for the hint. A solution to this problem would be to add two lines of code to diagnostics.py, after line 943 (for SHARC 2.1): if 'upcoming time step' in line: prevstep+=1 This would detect whether the restart was done with repeating the last step (needed if you restart after a crash) or not (like you did). We will put this also into 3.0.1. Best, Sebastian