(fwd) Integral sorting

[Peter Knowles]

Dear Joachim
Thanks for doing this one.
Do you think there is any way that you can use your mailer in 'reply'
mode on these things? That way, the original message-id gets into the
headers of your message, and this means that on the web archive of the
messages, the reply is displayed with the original message. See
http://www.molpro.net/molpro-user/archive/ to understand the
difference!
Thanks
Peter
At Thu, 5 Sep 2002 17:56:33 +0200,
Hans-Joachim Werner wrote:
> 
> You hit an integer overflow (integral record > 16 GB)! 
> The problem should not occur any more in molpro2002.3
> Joachim Werner
> 
> 
> ----- Forwarded message from Akyl Tulegenov <pcxast at nottingham.ac.uk> -----
> 
> From: Akyl Tulegenov <pcxast at nottingham.ac.uk>
> To: molpro-user at stchem.bham.ac.uk
> Subject: Integral sorting
> Date: Thu, 5 Sep 2002 16:32:55 +0100 (BST)
> Message-ID: <Pine.GSO.4.21.0209051628120.4269-100000 at granby.ccc.nottingham.ac.uk>
> 
> Dear All!
> 
> 
> Is there any way to overcome the problem shown below without swithing to
> direct algorithm? I am slightly confused by such a large amount of memory
> requested for sorting.
> 
> ....
>  Variable memory set to   80000000 words,  buffer space   158000 words
> ....
>  Using spherical harmonics
> ....
>  Point group  C1  
> ....
>  NUCLEAR CHARGE:                   32
>  NUMBER OF PRIMITIVE AOS:         586
>  NUMBER OF SYMMETRY AOS:          468
>  NUMBER OF CONTRACTIONS:          412   ( 412A   )
>  NUMBER OF CORE ORBITALS:           4   (   4A   )
>  NUMBER OF VALENCE ORBITALS:       18   (  18A   )
> ....
>  Eigenvalues of metric
> 
>          1 0.460E-05 0.103E-04 0.113E-04 0.189E-04 0.193E-04 0.309E-04 0.338E-04 0.390E-04
> 
>  Time for two-electron integrals:    2671.57 SEC
> 
>   957414224 INTEGRALS WRITTEN OUT IN ***** RECORDS ON RECORD 1290 OF FILE 1
> 
> 
>  NUMBER OF SORTED TWO-ELECTRON INTEGRALS:-675791715       BUFFER LENGTH:  12288
>  NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:-675791715       RECORD LENGTH:  65536
> 
>  Memory used in sort:       0.17 MW
> 
>  SORT1 READ 957414224 AND WROTE 370726955 INTEGRALS IN***** RECORDS. CPU TIME:    653.05 SEC, REAL TIME:    865.40 SEC
>  insufficient memory available - require  675791715 have  79922076
>  the request was for real words
> 
>  ERROR EXIT
> 
> 
> Best regards, 
> Akyl Tulegenov
> 
> ----- End forwarded message -----
> 
> -- 
> Prof. Hans-Joachim Werner
> Institute for Theoretical Chemistry
> University of Stuttgart
> Pfaffenwaldring 55
> D-70569 Stuttgart, Germany
> Tel.: (0049) 711 / 685 4400
> Fax.: (0049) 711 / 685 4442
> e-mail: werner at theochem.uni-stuttgart.de

--
Prof. Peter J. Knowles              
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK
WWW http://www.tc.bham.ac.uk/~peterk/