What is "0.71!" mean in the verbose output when performing production mdrun?

User discussions
1

GROMACS version: 2021.1
GROMACS modification: No

Hello,
Can you help explain that: what is “0.71!” mean in the verbose output when performing production mdrun?
0.71_2021-03-25_113540

Is this indicating some information I should address when preparing the input file for final production mdrun?

Or it is just OK?

Thanks,
Ming

2

It means at least one of the initial domain decomposition cells is changing its volume rather dramatically. It doesn’t necessarily indicate a problem, but it means you started from a state that was likely very far from equilibrium.

3

Thanks Justin. Does it mean I use multiple GPUs to perform production mdrun to cause these phenomena? If this happened, how can I fix this? If I do not fix it, will the final simulation results be OK to use for the following structural analysis?

Thanks,
Ming

4

It’s not really important. If the simulation were to crash and you got volume scaling warnings, it would be part of the diagnostic procedure. If your run is stable, everything is fine.

5

Thanks, Justin. Got it.

Ming