Dear Adam,

There was a bug in libtc/reorderpoints/BuildTree.d90 that was causing
this error message. It was solved in the development version in November
2004. The fix will appear in ADF2005, which comes out in a few weeks.
For now, what you can do is try reordering symmetry-equivalent atoms in
your input file and see if it helps. By the way, the bug does not affect
the results that are obtained without this error message although there
may still be small differences in results due to slight changes in the
integration grid.

Best regards,
Alexei Yakovlev

SCM

Adam Sykes wrote:

> I get this error when trying to run either a geometry optimisation or
> a single point calculation on this structure.
> I have tried using allow small blocks and specifying the memory amount
> (which is 750mb 75% of 1Gb), which got rid of some of the errors about
> small blocksize.
> However, I am still left with this problem. I have successfully run
> lots of calculations on very similar starting structures with no
> problems at all.
> This error occurs both on the windows and linux versions of ADF.
>
>
>
> <Aug04-2005> <12:51:33> Symmetry : D(4H)
>
> <Aug04-2005> <12:51:33> >>>> FRAGM
>
> <Aug04-2005> <12:51:38> >>>> CORORT
>
> <Aug04-2005> <12:51:50> >>>> FITINT
>
> <Aug04-2005> <12:53:16> >>>> CLSMAT
>
> <Aug04-2005> <12:53:50> >>>> ORTHON
>
> <Aug04-2005> <12:55:34> >>>> CRTP12
>
> <Aug04-2005> <12:55:40> >>>> GENPT
>
> <Aug04-2005> <12:55:41> Acc.Num.Int.= 4.000
>
> <Aug04-2005> <12:55:58> Block Length= 128
>
> <Aug04-2005> <12:56:12> Err 2 MORTON
>
> <Aug04-2005> <12:56:12> WARNING: not all scratch files were closed
>
> <Aug04-2005> <12:56:12> END
>
>
>
> Thank you for any help.
>
>
>
> Adam Sykes
>
> The University of Liverpool
>
> Liverpool
>
> UK
>
>
>
> adam.sykes_at_liv.ac.uk
>
>
>

Received on 2005-08-09 10:22:52