[gmx-users] NPT equilibration failing at high temperature

[Joe Jordan]

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.

On Mon, Mar 12, 2018 at 7:18 AM, brataraj ghosh <bratarajghosh at 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?
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>



-- 
Joe Jordan