MaxX=1000000

MaxX=1000000

Postby bobbypaton » Wed Jun 19, 2013 7:41 am

Probably not a bug, more user ineptitude, however:

Running NBO6 from within G09 revision D.01 always fails for systems with more than 200 basis functions - with the following error:
2 Matrix parameter out of range: L= 1746990 MaxX=1000000 (where L varies but is > MaxX)

Presumably we need to increase MaxX - is this straightforward?

Thanks in advance,
Rob
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Re: MaxX=1000000

Postby ericg » Fri Jun 28, 2013 12:47 pm

Rob,

Could you give an example of a calculation that fails? The C2H2 test case in nbo6/g09tests has 462 basis functions, and it completes without error.

MaxX can be increased if you have the source distribution for NBO6. See utils.F in nbo6/g09nbo. MaxX is set in a parameter statement in subroutine RdMat. The parameter can be increased as needed. If NBO6 is failing regularly for large basis set calculations then we will need to permanently increase MaxX, in both the binary and source distributions.

Eric
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Re: MaxX=1000000

Postby ericg » Wed Jul 24, 2013 1:51 pm

The G09NBO interface now uses dynamic memory allocation to manage memory. The MaxX limit is gone.

Eric
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