(fwd) Integral sorting

[H. -J. Werner]

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