Hi,
I have managed to change these parameters:
> c max number of unique potentials (potph)
parameter (nphx = 50)
c max number of ang mom (arrays 1:ltot+1)
parameter (ltot = 40)
along with the string memory allocations sugested previously but am
now getting an overflow error with a test job containing 20
independent variables:
Eliminating path degeneracies...
Plane wave chi amplitude filter 2.50%
Unique paths 404, total paths 731
Done with module 4: pathfinder.
Calculating EXAFS parameters...
Curved wave chi amplitude ratio 4.00%
Discard feff.dat for paths with cw ratio < 2.67%
path cw ratio deg nleg reff forrtl: severe (66): output statement
overflows record, unit -5, file Internal F ormatted Write Image PC
Routine Line Source feff82_50_50_pot. 08159210 Unknown Unknown Unknown
Stack trace terminated abnormally.
Is there a further variable(s) I need to change the memory allocation
of?
On Feb 25 2005, Benjamin Gilbert wrote:
dear Glenn:
I played with changing the number of potential some time ago, and
managed to get FEFF to run to completion with 30 independent
potentials. I'm afraid I can't find my notes after a move, but I
think the following are the most important points.
First, the dimensions statements, change both the number of
potentials and the max number of angular momentum arrays. I cannot
tell you exactly how these are related (John or Alex?) but you could
try the suggestion below.
Obviously, you must change every such statement that appears in the
FEFF source code.
Second, I had problems with the g77 compiler and FEFF8.2, and suggest
you might try either a commercial product, such as the Lahey
compiler, or the Intel compiler that I think can be obtained free for
non-commercial use.
I never used this many potentials seriously, so there may be problems
I am unaware of.
good luck!
ben
Change these statements:
c max number of unique potentials (potph)
parameter (nphx = 7)
c max number of ang mom (arrays 1:ltot+1)
parameter (ltot = 24)
To something like this:
c max number of unique potentials (potph)
parameter (nphx = 50)
c max number of ang mom (arrays 1:ltot+1)
parameter (ltot = 40)
--
___________________________
Glenn Jones
___________________________
Department of Chemistry Lensfield Road
University of Cambridge UK CB2
1EW
01223 336508 ___________________________