[molpro-user] Nga_create_irreg_array being called incorrectly in molpro

[Glaesemann, Kurt R (Kort)]

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.

src/ccsd/reserv_ccsd.f
      do ip=1,npp
        i=ipair(1,ip)
        j=ipair(2,ip)
        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
-- 
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