Integral sorting problem
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
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
NUMBER OF SEGMENTS: 22 SEGMENT LENGTH: 15834378 RECORD
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
? address error
? The problem occurs in sort2
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
Physical Chemistry Laboratory
Department of Chemistry
University of Athens
P.O. Box 64004, 15710 Zografou
e-mail: papakondylis at chem.uoa.gr
apap at cc.uoa.gr
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