[gmx-users] Error of particles communicated to PME node solved in Version4.5.1 ?

[Justin A. Lemkul]

Xu Danial wrote:
> Hi,
> 
> 
> My system was well equilibrated, but still crashed within 1ns simulation 
> due to the following information:
> 
> 
> Fatal error:
> 28 particles communicated to PME node 48 are more than 2/3 times the 
> cut-off out of
> the domain decomposition cell of their charge group in dimension y.
> 
> 
> I wonder is this problem already solved in GMX4.5.1 ?
> 

I doubt this is a problem that needs to be fixed within Gromacs.  In all 
likelihood, your system is unstable:

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

Unless you have specific evidence demonstrating that Gromacs crashed 
inappropriately, the problem lies with your system.  Likely it is not as well 
equilibrated as you believe.

-Justin

> 
> 
> Thanks
> 
> 
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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