[gmx-users] NPT equilibration failing at high temperature

Joe Jordan e.jjordan12 at gmail.com
Mon Mar 12 08:42:47 CET 2018

You should use the hint in the error message, that the system is not well
equilibrated. Try a shorter time step or a double precision minimization.
Also see
for info.

On Mon, Mar 12, 2018 at 7:18 AM, brataraj ghosh <bratarajghosh at gmail.com>

> Hi
> 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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Joe Jordan

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