[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
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
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