Re: increase MOLCASDISK value

Posted by Yang on April 03, 2007 at 16:34:32:

In Reply to: Re: increase MOLCASDISK value posted by Valera on April 02, 2007 at 10:35:03:

Hi Valera,

Thanks for your kind help.

After switching to 64-bit machine, the problem of MOLCASDISK was solved. However, I am suffering from a new problem when running SCF.

*** Premature abort while reading buffer from disk: ***
*** Condition: rc != LenBuf ***
*** Actual : 0!= 17408 ***

What would you advise to solve this problem? Thanks a lot.

Yang

: Hi,
: : I increased MOLCASDISK to 4GB, but got the following error message.
: : DANAME_MF: Requested MaxFileSize is too large!

: The simplest solution - is to use 64-bit compilers. In this case the limits for
: file size are much bigger.

: : Extensions out of range! increase MOLCASDISK value
: : or MaxSplitFile in fio.inc

: : Could you please tell me what to try next?

:
: If you don't have access to 64 bit machines (like AMD64, or Xeon) and to 64 bit compilers (like Intel, PGI, NAG) - the only option is to increase MaxSplitFile in fio.inc file.
: From other hand - the current value of this parameter is 20. So, for your calculation you need more than 40Gb of integrals. May be you can think about decreasing of the basis set...

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Comments:
: Hi Valera, : Thanks for your kind help. : After switching to 64-bit machine, the problem of MOLCASDISK was solved. However, I am suffering from a new problem when running SCF. : *** Premature abort while reading buffer from disk: *** : *** Condition: rc != LenBuf *** : *** Actual : 0!= 17408 *** : What would you advise to solve this problem? Thanks a lot. : Yang : : : Hi, : : : I increased MOLCASDISK to 4GB, but got the following error message. : : : DANAME_MF: Requested MaxFileSize is too large! : : The simplest solution - is to use 64-bit compilers. In this case the limits for : : file size are much bigger. : : : Extensions out of range! increase MOLCASDISK value : : : or MaxSplitFile in fio.inc : : : Could you please tell me what to try next? : : : : If you don't have access to 64 bit machines (like AMD64, or Xeon) and to 64 bit compilers (like Intel, PGI, NAG) - the only option is to increase MaxSplitFile in fio.inc file. : : From other hand - the current value of this parameter is 20. So, for your calculation you need more than 40Gb of integrals. May be you can think about decreasing of the basis set...

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