Re: Number of OrdInt files in Molcas5.4

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Posted by Lluís Blancafort on July 15, 2006 at 16:17:42:

In Reply to: Re: Number of OrdInt files in Molcas5.4 posted by Valera on June 30, 2006 at 16:36:08:

thanks for your latest comments. i managed to run some jobs but some still fail:

i tried to run 393 basis functions with Molcas5.4 and variable:

export MOLCASDISK=48000

but i got the message in seward:

*** (S)-level message SORT2A001 ***
nStk exceeds limits (nStk>lStk)
nStk = 65537
lStk = 65536
iBin = 21

the size of OneInt file is 34298169024

is there a 'hard-wired' limit or is there a way to run the job?

thanks,

lluís blancafort.

:
: : is there a way to run the calculation (eg without splitting the files)?

: MOLCASDISK environment variable defines the max. size (in Mb) of an individual file.

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Re: Number of OrdInt files in Molcas5.4 Coen de Graaf 23:31:42 7/15/06 (0)

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if B is 1s22s22p1, what is Li?

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Comments:
: thanks for your latest comments. i managed to run some jobs but some still fail: : i tried to run 393 basis functions with Molcas5.4 and variable: : export MOLCASDISK=48000 : but i got the message in seward: : *** (S)-level message SORT2A001 *** : nStk exceeds limits (nStk>lStk) : nStk = 65537 : lStk = 65536 : iBin = 21 : the size of OneInt file is 34298169024 : is there a 'hard-wired' limit or is there a way to run the job? : thanks, : lluís blancafort. : : : : : : is there a way to run the calculation (eg without splitting the files)? : : MOLCASDISK environment variable defines the max. size (in Mb) of an individual file.

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