[gmx-users] Weird problem

[Sayan Bagchi]

Hello All,
I am having a weird problem and I do not know whether it has to do anything
with Gromacs or the cluster setting I am using.
When I run a MD simulation (on any protein), the job automatically
terminates overnight without an error message. I mean if I start the job
early in the morning it runs longer than if I start the job later in the
day. But it never runs to the desired length mentioned in the .mdp file.

I am copying the .mdp file:

-----------------------------------------------------

integrator      = md
nsteps          = 5000000
dt              = 0.002
nstlist         = 10
nstcomm         = 1
rlist           = 1.0
coulombtype     = pme
rcoulomb        = 1.0
vdw-type        = cut-off
rvdw            = 1.0
tcoupl          = Nose-Hoover
tc-grps         = protein non-protein
tau-t           = 0.5 0.5
ref-t           = 298 298
Pcoupl              =  Parrinello-Rahman
pcoupltype          =  isotropic
tau_p               =  1.0
compressibility     =  4.5e-5
ref_p               =  1.0
nstxout         = 100
nstvout         = 100
nstxtcout       = 100
nstenergy       = 100
userint1        = 123
userint2        = 124
userint3        = 247
-----------------------------------------------------------

Any thoughts?

Sayan.
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