GROMACS version: 2024.3
GROMACS modification: No
Hi,
I’m running a NPT step for my system(the previous energy minimization and NVT step looks fine, potential are converged and temperature are stable), and I’m using the Parrinello-Rahman pressure coupling. But I’ve encountered a lot of errors, and the error looks like this(only select few of them):
Step 93076 Pressure scaling more than 1%. This may mean your system is not yet equilibrated. Use of Parrinello-Rahman pressure coupling during equilibration can lead to simulation instability, and is discouraged.
step 93100, remaining wall clock time: 206 s
Step 93101 Pressure scaling more than 1%. This may mean your system is not yet equilibrated. Use of Parrinello-Rahman pressure coupling during equilibration can lead to simulation instability, and is discouraged.
Step 93126 Pressure scaling more than 1%. This may mean your system is not yet equilibrated. Use of Parrinello-Rahman pressure coupling during equilibration can lead to simulation instability, and is discouraged.
Can anyone help me see if this is a critical problem or how I can improve this?
Thank you!