[gmx-users] Restarting problem of tpbconv

[Marc F. Lensink]

On Sat, Sep 27, 2008 at 03:05:55PM -0000, minnale  wrote:
>   
> Hi all 
>  My system was crashed inbetween simulation, so restarted the run by using tpbconv command 
> tpbconv -f popc.trr -e popc.edr -s popc.tpr -o popc_restart -time 2235.2 -until 3000 it showing
> 
>  Last frame read 6173                               
> WARNING: Incomplete frame: nr  6174 time 2234.600     
> 
> -------------------------------------------------------
> Program tpbconv, VERSION 3.3.1
> Source code file: enxio.c, line: 401
> 
> Fatal error:
> Could not find frame with time 2235.200195 in 'popc.edr'
> -------------------------------------------------------
> 
> when I view the popc.edr file by using gmxcheck it showing
>   
> Opened 3nspop128new.edr as single precision energy file
> frame: 500000 (index      0), t:   1000.000  
> Reading frame   6000 time 2200.000           
> Last frame read 6173                               
> WARNING: Incomplete frame: nr   6174 time 2234.600     
> 
> Found 6173 frames with a timestep of 0.2 ps.
> 
> its may be due in md.mdp file I am using velocites = no (I am doubting because read doing restarts webpage and tpbconv -h command I understood  "Note that a frame with coordinates and velocities is needed, which means that when you never write velocities, you can not use tpbconv and you have to start the run again from the beginning"
>  
> Could give me some suggestion how can I restart the crashed simulation?

use an earlier time frame.

cheers,
marc