[gmx-users] cannot determine precision of trn file

Mark Abraham Mark.Abraham at anu.edu.au
Mon Mar 5 18:01:53 CET 2012

On 6/03/2012 12:30 AM, Nidhi Katyal wrote:
> I think my restart was achieved successfully as my err file contained 
> following lines:
> "reading checkpoint file state.cpt generated:
> Loaded with memory
> making 2D domain decomposition 4*2*1
> starting mdrun 'protein in water'
> 15000000 steps, 30000.0ps(continuing from step 15000000, 30000.0ps)."
> Also .log file is giving me correct number of frames but when i 
> checked .ene file it says:
> "There may be something wrong with energy file .ene
> Found: step=0,nre=0,ndisre=0,nblock=0,time=0
> Trying to skip frame expect a crash though
> .
> .
> .
> Timesteps at t=0 don't match (0,11470)
> timesteps at t=11470 don't match (11470,10)
> last energy frame read 3057 time 30000.002
> found 3058 frames"
> I think the problem is arising since the operating system crashed when 
> the .ene file is still open in memory and so even .trr file was not 
> created sucessfully.
> Can you please suggest me the solution to the problem without having 
> to restart my run  from the very beginning.
> Thank you in advance

You can only restart from a .cpt frame, and that will only be useful if 
the trajectory frames before it are not corrupted.

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