GROMACS version: 2020.3
Is there a function to determine/estimate when an mdrun will complete?
If im not wrong, having -v in the command line would print out each step.
Is there a way to define interval step for printing out?
The -v flag also tells you when your simulation will end or the time remaining.
Yup i think i remember seeing it printed there. But if it were to be added for production runs, which usually it isnt, that might print out a lot of unnecessary info.
I was thinking if there is a way to limit the ‘noise’ and have it printed out every 10000 steps instead of every 1000 steps, for example.
You can use mdrun -stepout N to override the console output frequency.
Ok thanks! Ill give it a try the next round
Sorry for the late bump. I have seen this -stepout N mentioned in examples (e.g. input files alchemistry.org’s input of for absolute binding free energy) online but this is the only place I’ve seen what it does. Does anyone know where in the documentation this flag is mentioned? I cannot see it on the man page for mdrun.
mdrun -h -hidden
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