Molpro on opteron

Alex Brown alex.brown at
Wed Sep 10 15:32:52 BST 2003

Dear All (and Matt in particular),

  The news/update on the port to the Opteron is very useful. Thanks.

You mention that the ATLAS libraries perform significantly better than
the ACML ones, but can you give an indication of the overall performance
of Molpro on the Opteron. Of course, one would have the advantage of
both 32-bit and 64-bit computing, but it would be nice to have an idea
of how the Opteron is benchmarking against other systems (even at this
early stage before the port is complete).

I have been thinking about the Opteron and news that performance (even
now) is good, may encourage me to leap in anticipation of even better
performance in the future. Any info would be useful.


On Wed, 2003-09-10 at 03:37, Matt Hodges wrote:
> >>>>> 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
> (<URL:>).
> 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.
Alex Brown
Assistant Professor                
Department of Chemistry      
University of Alberta                 
Edmonton, AB
T6G 2G2

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