thank you sir
On Thu, Sep 21, 2017 at 9:16 PM, Chris Neale <candrewn.gmail.com> wrote:
> The error message indicates that you don't have any space left on disk (or
> within your quota). You'll have to solve that problem before you worry
> about how to do a restart, though see below:
>
> in=A
> out=B
> pmemd -i md_restart.in -o ${out}.out -p this.prmtop -c ${in}.rst -r
> ${out}.rst -x ${out}.mdcrd -inf ${out}.info -l ${out}.log
>
> and:
>
> $ diff md.in md_restart.in
> 5,6c5,6
> < irest=0, ! ires=1 for restart and irest=0 for new start
> < ntx=1, ! ntx=5 to use velocities from inpcrd and ntx=1 to not
> use them
> ---
> > irest=1, ! ires=1 for restart and irest=0 for new start
> > ntx=5, ! ntx=5 to use velocities from inpcrd and ntx=1 to not
> use them
>
>
>
> On Thu, Sep 21, 2017 at 6:36 AM, Rana Rehan Khalid <rrkhalid.umich.edu>
> wrote:
>
> > I ran the simulation for 25000000 steps every time it stops at 756500
> > steps. How I can manage or use restart the simulation from the step where
> > it stop in the previous run.
> >
> > /var/spool/torque/mom_priv/jobs/15065197.amino-alpha.arc-ts.umich.edu.SC
> :
> > line 7: 5107 File size limit exceeded/nfs/amino-library/local/Amber$
> >
> >
> > Regards
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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Received on Thu Sep 21 2017 - 09:30:03 PDT
