[Xplor-nih] Re: Xplor-nih Digest, Vol 45, Issue 5

[R.M. van der Werf]

> Hello--
> 
> > 
> > I am trying to do a chemical shift refinement of a nucleic acid.
> > The script still needs some bug-fixes, which I am trying to do.
> > 
> > When the script runs, it will run for several hours and then quits, most
> > probably due to an error in the script.
> > 
> > If I look at the logfile, which reaches a huge size (2.1GB !!), the last
> > couple of lines are:
> >  EH, KPROT, DELTASHIFT XX ===   0.760157102  20. -0.168966748
> >  EH, KPROT, DELTASHIFT XX ===   0.839691749  20. -0.0630613379
> >  EH, KPROT, DELTASHIFT XX ===   0.944964503  20.  0.0725509316
> >  EH, KPROT, DELTASHIFT XX ===   2.84864399  20. -0.308519002
> >  EH, KPROT, DELTASHIFT XX ===   3.98492932  20.  0.238357434
> >  EH, KPROT, DELTASHIFT XX ===   4.33910856  20.  0.133075024
> >  EH, KPROT, DELTASHIFT XX ===   5.84528759  20. 
> > 
> 
> are these lines produced by the script? I can't find this string
> anywhere in the Xplor-NIH distribution.
> 
It is in a modified version of xplor v3.851 (The one also incorporated
in the XPLOR-NIH shell).
I am using the protein shift refinement, and I was expecting that the
same output would occur for the CS-refinement in proteins. (Which is
standard incorporated into xplor [also xplor-nih I suspect])


> > That is where the logfile ends, halfway the line.
> 
> that file size is close to 2^31, the old signed 32-bit size limit. Which
> platform are you running on? 

I am running the script on a node of a cluster, using Debian Linux.
Linux beoclus 2.6.14.4
It is not a fancy dual core machine, so it is most likely 32 bit.

> 
> In any event, there is too much output- the script needs to be modified.
> 
> > 
> > Or is there a way to write errors or abnormal endings of
> > xplor-calculations to a seperate file ?
> > 
> 
> you might check out the XPLOR statement
>   set print=print.out display=display.out end

I will surely look at this.... thanks
> 
> hope this help--
> Charles
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> 
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> End of Xplor-nih Digest, Vol 45, Issue 5
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>