Molpro on opteron

Matt Hodges matt at
Wed Sep 10 10:37:56 BST 2003

>>>>> M D Wheeler writes:

 > Does anyone know if Molpro has been compiled on an opteron system??
 > If not, does anyone know if it is possible??

The Opteron port is work in progress. There is a patch for 2002.6 that
contains changes to the configure process to support such systems, and
licence objects for i4 and i8. At the moment, the i4 version works
well (all testjobs succeed), and we have found that performance with
the ATLAS libraries is significantly better than with the ACML ones

With all patches applied, it should be possible to configure the i4
version of Molpro 2002.6 by first making sure that the 32-bit compiler
is in your path (i.e., 'which pgf90' should return something like
/usr/pgi/linux86/5.0/bin/pgf90), then using './configure -pgf90'.

Note that there are some unresolved problems with the i8 version, and
all the above is for serial execution; we don't yet have a version
working with Global Arrays on this platform.

Dr. Matt Hodges
School of Chemical Sciences
University of Birmingham

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