Non-numeric pressure - simulation unstable error

[Faiza_Maliath]

Hello everyone,

I am reaching out for assistance with an issue I’ve encountered during my molecular dynamics simulation. I am receiving a “non-numeric pressure” error, which is causing my simulation to become unstable, and I’m unsure how to resolve it.

Error Details:
Error Message:

Simulation Context: I am trying to perform a tensile test on a Graphene coated Nitinol nanorod.

Relevant Code Snippet:

Note: I collected the structure data file from a senior who used Stillinger-Weber(SW) potential for C-C interactions in graphene. However, I was unable to find the C.sw file, so I opted to use the CH.airebo potential instead.
Could this choice of potential be the reason for the issues I’m experiencing? Additionally, if anyone has access to the C.sw file, I would greatly appreciate it if you could share it.

If anyone has experience dealing with this type of error or could offer insights into potential causes and solutions, I would greatly appreciate your help.

Thank you for your time!

[simongravelle]

Infinite energy usually suggests overlapping between some atoms. You can make a search on this forum, this error message has appeared countless times and been discussed extensively. Several solutions to solve it have probably been proposed.

Also, please note that snapshots prevent copy-pasting and are unpractical. It would be best if you could copy-past your errors/inputs in the future.

Best,
Simon