Segmentation fault during annealing in 2019.1, not in 2020.1

User discussions
1

GROMACS version: 2019.1
GROMACS modification: No
Here post your question

Segmentation fault during simulated annealing using the below mdp file when conducted with 2019.1 version but no problem in 2020.1. Thoughts?

nvt_SActest.mdp (1.9 KB)

2

What is seg faulting, grompp or mdrun? Is it reproducible with 2020.3?

3

That message arises during grompp, we do not have 2020.3 installed on our computer, so will try that soon