Integral sorting problem

[Aristotle Papakondylis]

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> Integral sorting problem
>
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>
>    * To: molpro-user at molpro.net
>    * Subject: Integral sorting problem
>    * From: Aristotle Papakondylis <papakondylis at chem.uoa.gr>
>    * Date: Mon, 27 Jan 2003 16:21:55 +0200
>    * Sender: owner-molpro-user at molpro.bham.ac.uk
>
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>
> 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

Dear molpro users,
the problem was solved. It was caused by the combination of Adaptec's Ultra320

scsi adapter in conjuction with 2-4-18smp kernel and aic79xx-1.1.0 driver.
If you have the same problem update the driver to aic79xx-1.3.1. This driver
can be found
here:  http://people.freebsd.org/~gibbs/linux/RPM/

_________________________________
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
_________________________________