[gmx-users] mdrun_mpi error

[Mark Abraham]

On 8/12/2011 6:35 PM, aiswarya pawar wrote:
> 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

There's no information here upon which one can diagnose anything. Look 
at the stderr, stdout and .log files and consult the errors page on the 
GROMACS website for clues.

Mark