Posted by Valera Veryazov on January 24, 2009 at 20:28:57:
In Reply to: Re: Slapaf iterations and MOLCAS MaxIter environment variable posted by David Robinson on January 24, 2009 at 17:13:55:
David,
There is no point to edit sbin/auto.plx.
The inital value for MAXITER can be reset by environment variable. And both
>>SET MAXITER 200
or,
>>export MOLCAS_ITER=200
will do the same - set maximum number of iterations (on the script level) to e.g. 200.
The real problem here - is completely different. Slapaf code also has an internal variable for iteration counting. And in this case - this variable is used to allocate memory for arrays, which make bookkeeping of convergence.
The actual interrupt of iteration process is MIN("auto.plx MAXITER","slapaf MAXITER").
So, in order to go above the "slapaf limit" - the Matthias's solution should be used.
Valera.