[molpro-user] Nga_create_irreg_array being called incorrectly in molpro

Glaesemann, Kurt R (Kort) kurt.glaesemann at pnl.gov
Fri May 30 23:02:51 BST 2008

Greetings fellow users,

I have found that as I increased from 8 to 16 cpus some of the examples
failed to work anymore.  For example h2o_eom did not work.  It is a cluster
of 4 cores per node.  Version 2006.1  Patch level:      154

The problem is that nga_create_irreg_array is being called with a length of
zero for one element of the length array.
This is because ipair(4,*) maps 1 to 1, 2 to 3, 3 to 4, etc. and thus 2 is
left zero.

      do ip=1,npp
        isy=ipair(4,ip)   <--- This line
Is there a patch for this, or is this just a problem with trying to over
scale a problem?

Kurt R. Glaesemann, Ph.D.
Senior Research Scientist II
MSCF Visualization and User Services Group
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA
Web: http://emslbios.pnl.gov/id/glaesemann_kr

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