[gmx-users] Fatal error: The box size in direction X (1.799866) times the triclinic skew factor (1.000000) is too small for a cut-off of 0.900000 with 2 domain decomposition cells, use 1 or more than 2 processors or increase the box size in this direction

[Nilesh Dhumal]

Hello,

I am trying to equilibrate a ionic liquid system (EMI-BF4) in Gromacs
4.0.5 version.  I am getting the following error during the  minimization.
Is there any problem in input file.

I got following error:

Nilesh
Fatal error: The box size in direction X (1.799866) times the triclinic
skew factor (1.000000) is too small for a cut-off of 0.900000 with 2
domain decomposition cells, use 1 or more than 2 processors or increase
the box size in this direction

Here is my pr.mdp file
title               =  cpeptid position restraining
cpp                 =  /usr/bin/cpp
constraints         =  none
integrator          =  md
dt                  =  0.002    ; ps !
nsteps              =  200000      ; total 1.0 ps.
nstcomm             =  1
nstxout             =  10
nstvout             =  1000
nstfout             =  0
nstlog              =  10
nstenergy           =  10
nstlist             =  10
ns_type             =  grid
rlist               =  0.9
coulombtype         = PME
vdwtype             = cut-off
rcoulomb            =  0.9
rvdw                =  0.9
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 = Berendsen
tau_t = 0.1
tc-grps  =system
ref_t =   600
; 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            =  600.0
gen_seed            =  173529