Re: Slapaf iterations and MOLCAS MaxIter environment variable


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Posted by Matthias Mehring on January 07, 2009 at 16:54:21:

In Reply to: Re: Slapaf iterations and MOLCAS MaxIter environment variable posted by Roland Lindh on December 18, 2008 at 08:36:26:

Hi,
thanks for your answer.
Unfortunately, your hint doesn't work.
I tried to set via the EMIL command the iterations up to 500.
>>> SET MAXITER 500 <<<
but in the SLAPAF output, there was still a limit of 200.
Additionally, I tried to set the number of iterations to a value smaller than 200, like
>>> SET MAXITER 150 <<<
And, surprisingly, this works. The SLAPAF then gives a max number of iterations of 150.
I tried it successfully with a few more values smaller than 200.
Thus it seems, that with this EMIL command it is not possible to set the max number to value larger than 200.

I searched the code for strings like 'MAXITER', 'MXITER' or 'MITER' to find where the variable is defined, and to try to change it, like it is possible with the max number of center via the maxcenter variable.

Another way to change the max number of iterations is a command in the run script like

export MOLCAS_MAXITER=150

This works also, but again, only for values smaller than 200.

In the source of the SLAPAF, in the init_slapaf.f, there is a block of definition of iterations, but I can't see the principle behind it, whant to say which variable belongs to which definition (slapaf iteration, environment iteration, ..)
**********************
Call GetEnvf('MOLCAS_MAXITER', CMAX)
If (CMAX.ne.' ') Then
Read (CMAX,'(I8)') iMAX
MxItr = Min(MaxItr,iMax)
Else
MxItr = MaxItr
End If
**********************

Is there any possibility to set the max number of iterations larger than 200 ?
And where is the difference between the variables 'MAXITER' and 'MOLCAS_MAXITER' ?

Thanks a lot for your help!

Best regards,
Matthias





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