Simulation won't run, time spent in pair searching

User discussions
1

GROMACS version: 2020.1-Ubuntu
GROMACS modification: No
Here post your question
‘NOTE: 74 % of the run time was spent in pair search,
you might want to increase nstlist (this has no effect on accuracy)’

This ‘error’ is outputted when running an energy minimization mdrun. The .mdp nstlist parameter is 1. What is the likely problem?

2

You should not rely on performance estimates from energy minimization. The note from mdrun is generic output from any invocation of the command but is not important in this case.