Integral sorting problem

Aristotle Papakondylis papakondylis at chem.uoa.gr
Mon Jan 27 14:21:55 GMT 2003


Dear molpro users,
I have had problems running molpro on linux RedHat 7.3 (2.4.18) Xeon 2.4
computer.
When sorting integrals  I've got the following ouput:
...........
 Contracted 2-electron integrals neglected if value below      1.0D-12
 AO integral compression algorithm  1   Integral accuracy      1.0D-12

     2135.949 MB (compressed) written to integral file ( 60.1%)


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:  342144811.     BUFFER
LENGTH:  32768
 NUMBER OF SEGMENTS:  22  SEGMENT LENGTH:   15834378      RECORD
LENGTH:  65536

 Memory used in sort:      15.93 MW

 SORT1 READ  443922191. AND WROTE  316165995. INTEGRALS IN 7248 RECORDS.
CPU TIME:    44.07 SEC, REAL TIME:   181.37 SEC
 iadr=           0   sizesg=    15834378
 ? Error
 ? address error
 ? The problem occurs in sort2

 ERROR EXIT
...............

Please notice that the problem is size dependent, i.e it does not occur
with smaller basis sets.
It seems as if it was related to the largefile problem since it happens
when my int file is
> 2 Gbytes. However the program was compiled with the largefile support.

Also, the same calculation runs without problem on a linux RedHat 7.2
Xeon 2.2 computer.
Is there something that I must do with my system tuning?
Thank you for any help
_________________________________
Aristotle Papakondylis
Assistant Professor
Physical Chemistry Laboratory
Department of Chemistry
University of Athens
P.O. Box 64004, 15710 Zografou
Athens, Greece
Phone:(+30210)7274565
Fax:  (+30210)7274752
e-mail: papakondylis at chem.uoa.gr
           apap at cc.uoa.gr
_________________________________






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