[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

[Nilesh Dhumal]

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

I got following error:

Nilesh

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

Here is my pr.mdp file
title               =  cpeptid position restraining
cpp                 =  /usr/bin/cpp
define              =  -DPOSRES
constraints         =  none
integrator          =  md
dt                  =  0.002    ; ps !
nsteps              =  500000      ; total 1.0 ps.
nstcomm             =  1
nstxout             =  10
nstvout             =  1000
nstfout             =  0
nstlog              =  10
nstenergy           =  10
nstlist             =  10
ns_type             =  grid
rlist               =  0.6
coulombtype         = PME
vdwtype             = cut-off
rcoulomb            =  0.6
rvdw                =  0.6
fourierspacing      = 0.12
fourier_nx               = 0
fourier_ny               = 0
fourier_nz               = 0
pme_order           = 4
ewald_rtol          = 1e-5
optimize_fft        = yes
; Berendsen temperature coupling is on
Tcoupl = v-rescale
tau_t = 0.1
tc-grps  =system
ref_t =   300
; Pressure coupling is  on
Pcoupl              = berendsen
pcoupltype          = isotropic
tau_p               =  0.5
compressibility     =  4.5e-5
ref_p               =  1.0
; Generate velocites is on at 300 K.
gen_vel             =  yes
gen_temp            =  300.0
gen_seed            =  173529