[molpro-user] Too many operator domains during LCCSD calculation

[Alexander Mitrushchenkov]

This is simply src/common/clocal file in the molpro main tree. Obviously,
you need source distribution, and you have to recompile molpro after
changing this file.

Best wishes,

Sasha

On Wednesday 15 April 2009 16:40:57 cong.wang wrote:
> Dear Everyone,
> 
>   Hello!
> 
>   I try to calculate C60 on DF-LCCSD/cc-pVTZ level, the end of the
> output file said
> 
> *************************************************************************************
>  Number of strong pairs:        1050
>  Number of close pairs:          900     Rmin=      2.647
>  Number of weak pairs:          2640     Rmin=      4.458
>  Number of distant pairs:       2670     Rmin=      8.553
> 
>  Using   4 processors for pair domains. ntask=   7260  ngroup=   39
> minbatch=    1  maxbatch=  256
> 
>  W-matrix paged, lenw=    100027980
> 
>  Average pair domain sizes:      100    (strong pairs: 123, close
> pairs: 128, weak pairs: 104, distant pairs:  78)
> 
>  Smallest S-eigenvalue of domains:  0.1186E-05   Pair: 715  Symmetry: 1
> 
>  CPU-time for pair domains:            46.17 SEC
> 
>  Distance criteria for operator lists:     RMAXJ=      8.00  RMAXK=
>   8.00  RMAXL=     15.00
>  Distance criteria for operator domains:   RDOMJ=      0.00  RDOMK=      8.00
>  Distance criterium for triples:           RMAXT=      3.00
> 
>  ERROR: TOO MANY OPERATOR DOMAINS (>****) PLEASE INCREASEMXDOM IN COMMON CLOCAL
> 
>  GA ERROR fehler on processor   0
> ********************************************************************
> 
> It is suggested increase mxdom in common clocal. What is "clocal"? I
> cannot find this terminology in the manual...
> 
> 
> Thank you very much
> best regards
> Cong Wang
> 
> Department of Chemistry
> Laboratory for Instruction in Swedish
> University of Helsinki
> A.I. Virtanens plats 1
> P.O. Box 55
> FI-00014 University of Helsinki
> FINLAND
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> 



-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle (MSME), FRE 3160 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at univ-mlv.fr
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