GROMACS version: 2025.4-conda_forge
GROMACS modification: No
Hi,
I am trying to simulate a Self-Assembly Monolayer. I have followed what I understand are standard steps:
Box creation, Energy minimisation, NVT process and finally NPT. The process works until it reaches the NPT. I works properly the first 100000 steps. Then I stop and try to run it another 100000 steps, and a segmentation fault is created.
The reason to do two NPT steps is because it gave me an error associated to the number of CPUs so I have tried to minimise it making it work in shorter steps. I run the program in a 16CPU x64 server (32 threads).
The same procedure works with other molecules.
Is there any way to get more information from grimacss about the cause of the segmentation fault?
Thanks in advance