[gmx-users] NPT equilibration failing at high temperature

brataraj ghosh bratarajghosh at gmail.com
Mon Mar 12 07:18:31 CET 2018

I am trying to simulate a system contains two identical protein chains.
I am equilibrating the system at 7 different temperatures. All the nvt ones
have completed without any errors. 5 npt ones are also completed but in
case of two highest temperatures 679.35 k and 800.0 k it is showing this
following error
"2 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."

Any suggestions how to solve this issue?

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