On 3/12/18 3:42 AM, Joe Jordan wrote:
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
http://www.gromacs.org/Documentation/Errors#X_particles_communicated_to_PME_node_Y_are_more_than_a_cell_length_out_of_the_domain_decomposition_cell_of_their_charge_group
for info.

A shorter time step is probably the best solution. Such high temperatures lead to extremely frequent, high-energy collisions between water and solute (and everything, really) leading to high forces. Most force fields haven't been validated for use at such temperatures, because you're well beyond boiling the water at that point.

-Justin

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

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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Justin A. Lemkul, Ph.D.
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