What could be the possible causes of this file error during the equilibration step? What steps can I take to troubleshoot or resolve this issue?

01 June 2025 1 880 Report

I'm currently running a molecular dynamics simulation, but I'm encountering an issue during the equilibration step. When I attempt to run this part of the simulation, I receive a file-related error that prevents the process from continuing.

Rituparna Hazra

Hi, if there is no other issues with the modeling,

1. You can either start with box dimensions that is close to the desired density so that during equilibration, the change in cell dimensions is minimal.

2. OR you can restart the simulation from the checkpoint files generated in this step as mentioned in your error message.

Hope this helps!

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