[gmx-users] Unable to continue the simulation
Mark.Abraham at anu.edu.au
Fri Apr 25 15:34:00 CEST 2008
> Hi all,
> My system without velocities in md.mdp file crashed mid of the
> simulation due to disk full, so I have used *tpbconv command for
> continue the simulation but it showing following error when I use these
> *tpbconv -f prt.trr -s prt.tpr -o out.tpr -e prt.edr
> Fatal error:
> Could not find frame with time 211.200012 in 'prt.edr'
> but when I use same command without mentioning ".edr", command is
> working fine, shall I take this out.tpr for my continuation run? In
> manual mentioned that cooridnates and velocities are needed for
> generating out.tpr file.
There's general advice here http://wiki.gromacs.org/index.php/Doing_Restarts
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