[gmx-users] restarting stopped mdrun
lina.lastname at gmail.com
Mon Jul 11 15:05:11 CEST 2011
extend "!=" restart
In your situation, no need tpbconv,
mdrun -deffnm md -cpi md.cpt -append
On Mon, Jul 11, 2011 at 4:35 PM, Mohana lakshmi <mohanaa87 at yahoo.in> wrote:
> ----- Forwarded Message ----
> From: Mohana lakshmi <mohanaa87 at yahoo.in>
> To: gmx-users-request at gromacs.org
> Sent: Mon, 11 July, 2011 1:53:04 PM
> Subject: restarting stopped mdrun
> Dear all,
> I kept mdrun run for 3ns but the job stopped when it reached 1263999 steps
> due to system shut down. I used tpbconv command (tpbconv -f md.trr -s md.tpr
> -e md.edr -extend 474 -o md2.trr and mdrun -s md.tpr -cpi md.cpt) to
> restart my job but i got this error - Fatal error:
> File appending requested, but only 1 of the 4 output files are present.
> Please help me to figure out where i did mistake.
> Thank you
> N. Mohanalakshmi
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