definition of the file size limit

Posted by Yukako Asano on March 15, 2002 at 12:17:11:

I have tried to calculate a substance with 261 symmetry adapted basis
functions. Unfortunately,the file size for the AO integrals
exceeds 2GB.

I already tried two kinds of options as follows:

1. I added an option 'MOLCASDISK=2000', expecting the exceed for 2GB
would be divided from the 1st 'OrdInt' file.

2. I added an option 'MOLCASDISK=5000', where the disk size limit should
be sufficient for such calculations.

However, in both cases, the same error message was shown in the log file.

*** (S)-level message AIXWR001 ***
Premature about while seeking disk address

Unit number = 40

Buffer length = 65536

Disk address = 268437612

Could you teach me how I can calculate some substances with such large
basis functions, if you know?

Follow Ups:

• Re: definition of the file size limit Matt 13:12:24 5/18/02 (0) 80.235.47.241
• Re: definition of the file size limit Roland Lindh 23:32:07 4/02/02 (0) 213.66.76.89

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Comments:
: I have tried to calculate a substance with 261 symmetry adapted basis : functions. Unfortunately,the file size for the AO integrals : exceeds 2GB. : I already tried two kinds of options as follows: : 1. I added an option 'MOLCASDISK=2000', expecting the exceed for 2GB : would be divided from the 1st 'OrdInt' file. : 2. I added an option 'MOLCASDISK=5000', where the disk size limit should : be sufficient for such calculations. : However, in both cases, the same error message was shown in the log file. : *** (S)-level message AIXWR001 *** : Premature about while seeking disk address : Unit number = 40 : Buffer length = 65536 : Disk address = 268437612 : Could you teach me how I can calculate some substances with such large : basis functions, if you know?