NPT production run crash "94 particles communicated to PME rank 2 are more than 2/3 times..."

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1

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GROMACS modification: Yes/No
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I have been trying to run an NPT production run of a Aqueous DNA system (16bp) on a server. The run is crashing with the following error

“94 particles communicated to PME rank 2 are more than 2/3 times the cut-off
out of the domain decomposition cell of their charge group in dimension x.
This usually means that your system is not well equilibrated.”

Up to the equilibration step I did not face this issue. Surprisingly the same system is running without errors in another local local server with the same version of Gromacs (2020) as in the remote server. My intention was to check the gpu scaling performance for this particular system in the remote server, which I would be unable to do in the local server. Kindly give your thoughts and suggestions on this issue.

Attaching the .mdp file herewith.
npt-pr.mdp (2.7 KB)

Part of log file containing the error message;

-------------------------------------------------------
Program:     gmx mdrun, version 2020-UNCHECKED
Source file: src/gromacs/ewald/pme_redistribute.cpp (line 304)
MPI rank:    1 (out of 4)

Fatal error:
99 particles communicated to PME rank 1 are more than 2/3 times the cut-off
out of the domain decomposition cell of their charge group in dimension x.
This usually means that your system is not well equilibrated.

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------

-------------------------------------------------------
Program:     gmx mdrun, version 2020-UNCHECKED
Source file: src/gromacs/ewald/pme_redistribute.cpp (line 304)
MPI rank:    2 (out of 4)

Fatal error:
94 particles communicated to PME rank 2 are more than 2/3 times the cut-off
out of the domain decomposition cell of their charge group in dimension x.
This usually means that your system is not well equilibrated.

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2
2

You Parrinello-Rahman coupling time of 2 ps is rather short. You can try if increasing it to 5 ps solves your issue.