Hello Adam,

this happens in part of the code that (presumably) deals with
LinearScaling,
and distribution of the integration points over the nodes;
from what I see in the code, you have two options to try to get rid of
this
message:

- use more nodes, so there will be less per node (although I am not
sure if
   that actually helps here, because it may be that this part deals with
all
   points, e.g. before distribution over the nodes)
- add NOMORTON to the inputfile, so it uses a different sorting
technique

In both cases, I'm not sure if it actually works, but it may be
worthwhile
to test them out.

If it still doesn't work, please send input- and outputfile to
support_at_scm.com,
so they can try to figure out what's going on.

On Aug 9, 2005, at 2:20 AM, 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
>  
>
––––––––––––––––––––––––––––––––––––––––––––
dr. Marcel Swart

Theoretische Chemie
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

Tel +31-(0)20-5987619
Fax +31-(0)20-5987629
E-mail m.swart_at_few.vu.nl
Web http://www.few.vu.nl/~swart
––––––––––––––––––––––––––––––––––––––––––––
Received on 2005-08-09 10:06:50