[gmx-users] fatal error: 1 particles communicated to PME node 1 are more than a cell length out of the do main decomposition cell of their charge group

Justin A. Lemkul jalemkul at vt.edu
Fri Sep 4 22:49:41 CEST 2009

Nilesh Dhumal wrote:
> Hello,
> I am trying to equilibrate a ionic liquid system (EMI-BF4) in Gromacs
> 4.0.5 version.  The  minimization went OK, but in the equilibration at
> constant pressure


> rlist               =  0.6
> coulombtype         = PME
> vdwtype             = cut-off
> rcoulomb            =  0.6
> rvdw                =  0.6

What motivated these cutoff values?  These are shorter than any I've ever seen 
(some of the older AMBER publications used a 0.7-nm cutoff for Coulomb and vdW); 
could be causing problems, especially in the setup of domain decomposition.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list