[gmx-users] mdrun_mpi error

[aiswarya pawar]

Hi users,

Am running the mdrun_mpi on cluster with the md.mdp parameters as-

; VARIOUS PREPROCESSING OPTIONS
title                    = Position Restrained Molecular Dynamics


; RUN CONTROL PARAMETERS
constraints = all-bonds
integrator = md
dt = 0.002 ; 2fs !
nsteps = 2500000 ; total 5000 ps.
nstcomm = 10
nstxout = 500 ; collect data every 1 ps
nstxtcout = 500
nstvout = 0
nstfout = 0
nstlist = 10
ns_type = grid
rlist = 1.0
coulombtype = PME
rcoulomb = 1.0
vdwtype = cut-off
rvdw = 1.4
pme_order = 4
ewald_rtol = 1e-5
optimize_fft = yes
DispCorr = no
; Berendsen temperature coupling is on
Tcoupl = v-rescale
tau_t = 0.1 0.1
tc-grps = protein non-protein
ref_t = 300 300
; Pressure coupling is on
Pcoupl = parrinello-rahman
Pcoupltype = isotropic
tau_p = 1.0
compressibility = 4.5e-5
ref_p = 1.0
; Generate velocites is on at 300 K.
gen_vel = yes
gen_temp = 300.0
gen_seed = -1


The grompp runs fine. but when i run the mdrun_mpi i get an error such as-

Child exited abnormally!
Killing remote processes...DONE


Aiswarya
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