[gmx-users] Magic error xtc?

[Justin A. Lemkul]

nishap.patel at utoronto.ca wrote:
> Hello,
> 
>     I am running simulations and I got Magic Number error: Fatal error:
> Magic Number Error in XTC file (read 0, should be 1995)
> 
> 
> Checking file md.part0002.xtc
> Reading frame       0 time 48190.004
> # Atoms  6533
> Precision 0.001 (nm)
> Reading frame  178000 time 83790.008
> 
> Part one of the simulation ran fine, but it exceeded the run time so I 
> ran it again, and got part0002.xtc file. Now it seems like my 
> part0002.xtc file is corrupted, is there a way I can just run my 
> simulation again from my first file without running the whole thing again?
> 

That's the nice part about checkpointing.  As long as you have the .cpt file 
from wherever you started the continuation, you can just re-run from that same 
point.  That's really what you did in the first place.  If, for some reason, 
you've over-written or deleted that .cpt file, then you can only start from some 
later .cpt file, or in the worst case, all over again.

-Justin

> Thanks.
> 
> 
> N.P
> 
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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