[gmx-users] segmentation fault during equilibration

[niaz poorgholami]

thank you Sir for your reply.below I provide you .mdp file:
title       = UNK-ligand complex NVT equilibration
define         = -DPOSRES -DPOSRES_LIG 	; position restrain the UNK and LIG
; Run parameters
integrator  = md        ; leap-frog integrator
nsteps      = 50000    ; 2 * 50000 = 100 ps
dt          = 0.002     ; 2 fs
; Output control
nstxout     = 1       ; save coordinates every 0.2 ps
nstvout     = 1       ; save velocities every 0.2 ps
nstenergy   = 100       ; save energies every 0.2 ps
nstlog      = 100       ; update log file every 0.2 ps
energygrps  = UNK LIG
; Bond parameters
continuation    = no            ; first dynamics run
constraint_algorithm = lincs    ; holonomic constraints
constraints     = all-bonds     ; all bonds (even heavy atom-H bonds)
constrained
lincs_iter      = 1             ; accuracy of LINCS
lincs_order     = 4             ; also related to accuracy
; Neighborsearching
ns_type     = grid      ; search neighboring grid cells
nstlist     = 5         ; 10 fs
rlist       = 0.9       ; short-range neighborlist cutoff (in nm)
rcoulomb    = 0.9       ; short-range electrostatic cutoff (in nm)
rvdw          = 1.4
; Electrostatics
coulombtype     = PME       ; Particle Mesh Ewald for long-range electrostatics
pme_order       = 4         ; cubic interpolation
fourierspacing  = 0.16      ; grid spacing for FFT
; Temperature coupling is on
tcoupl        = V-rescale                     ; modified Berendsen thermostat
tc-grps     = UNK_LIG Water_and_ions        ; two coupling groups -
more accurate
tau_t       = 0.1   0.1                     ; time constant, in ps
ref_t       = 300   300
 ; Pressure coupling is off
pcoupl      = no        ; no pressure coupling in NVT
; Periodic boundary conditions
pbc                = xyz       ; 3-D PBC
; Dispersion correction
DispCorr    = EnerPres  ; account for cut-off vdW scheme
; Velocity generation
gen_vel     = yes       ; assign velocities from Maxwell distribution
gen_temp    = 300       ; temperature for Maxwell distribution
gen_seed    = -1        ; generate a random seed