[gmx-users] energy minimisation error

[Ayesha Fatima]

Dear All,
Good morning. I am doing  the Protein Ligand complex simulation tutorial
from the Gromacs website. I followed the tutorial without any issue. When I
want to run the energy minimisation md, i get the error message

Fatal error:
grid cell cx -2147483648 cy -2147483648 out of range (max 24 24)
atom -nan -nan -nan, grid->c0 0.000000 0.000000

I suppose the system is blowing up.

There is another error in the nohup file

WARNING: Listed nonbonded interaction between particles 2615 and 2632
at distance 3.841 which is larger than the table limit 2.470 nm.

This is likely either a 1,4 interaction, or a listed interaction inside
a smaller molecule you are decoupling during a free energy calculation.
Since interactions at distances beyond the table cannot be computed,
they are skipped until they are inside the table limit again. You will
only see this message once, even if it occurs for several interactions.

IMPORTANT: This should not happen in a stable simulation, so there is
probably something wrong with your system. Only change the table-extension
distance in the mdp file if you are really sure that is the reason.

Not sure which parameter to change

How to resolve the error?

I have Gromacs 2019.4 on an ASUS TUF laptop with AMD Ryzen processor.
Thank you
Regards