Performance of SMD simulation

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GROMACS version: 2024.3-plumed_2.9.3
GROMACS modification: Yes/No

I want to know if there is a way to find out the performance (ns/day) I am getting for my system by the end of an SMD when it fails due to box size constraints. In theory it should be in the log file, but since it fails it is never printed. I know this is a very simple question but I can’t find a good workaround.

Thanks in advance

2

The simplest way in my opinion would be to

i) rerun the simulations by setting -nsteps to a number that doesn’t lead to crashes, so the simulation can properly close and write all statistics or
ii) open the .log file of the simulation you have, check for a line starting with Started mdrun that reports the exact time the simulation started, and from the last number of steps reported in the log file compute the performance (you can get the time of the end of the simulation by looking at the last time the log file was written).