[Pw_forum] Error message from NEB calculation

[Eyvaz Isaev]

Sorry, one more comment from the UserGuide, but I
think you should consider very seriously first  three
comments sent before:

- buggy libraries. Machine-optimized mathematical
libraries are very fast but sometimes not so robust
from a numerical point of view. Suspicious behavior:
you get an error that is not reproducible on other
 architectures or that disappears if the calculation
is repeated with even minimal changes in parameters.
One known case: HP-Compaq alphas with cxml libraries.
Try to use compiled BLAS and LAPACK (or better, ATLAS)
instead of machine-optimized libraries.

Bests,
Eyvaz.

--- Dong-Hee Lim <limkr at umich.edu> wrote:

> Dear All
> 
> I was wondering why the following error message
> occurs whenever I 
> restart NEB calculations. For example, if I run a
> NEB calculation for 
> 48 hours, it runs without any trouble; however, if I
> run the NEB 
> calculation for several hours and then try to
> restart it, it causes the 
> following error.
> 
> I would appreciate if you let me know what the
> following error means...
> 
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from cdiaghg : error #      1204
>      info =/= 0
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> Sincerely,
> Dong-Hee Lim
> 
> -- 
> Dong-Hee Lim, Ph.D. candidate
> Dept. of Civil and Environmental Engineering
> University of Michigan
> 
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> 


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com


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