Molpro on opteron

[Nick Wilson]

Dear Alex,
As you can see from the standard molpro benchmarks (single processor):
http://tcpc2.bham.ac.uk/benchmark/bench.cgi?frame=frame&view=standard&fields=wall&fields=total&fields=xhost&nompp=1&nothroughput=1
the opteron system is doing quite well so far when you use ATLAS blas.

The AMD opteron benchmark website:
http://www.amd.com/us-en/Processors/ProductInformation/0,,30_118_8796_8800,00.html
doesn't have the Linpack benchmark and the white paper on benchmarking:
http://www.amd.com/us-en/assets/content_type/white_papers_and_tech_docs/39497A_HPC_WhitePaper_2xCli.pdf
doesn't give actual numbers for Linpack benchmarks but says they acheive 
87% of peak performance which by my calculations
1.8GHZ * 2 operations per clock cycle * 87%
gives about 3.1 Gflop/sec for tasks like matrix multiplication. We see 
2.93 Gflop/sec for 1000x1000 matrix multiplication:
http://tcpc2.bham.ac.uk/benchmark/bench.cgi?frame=frame&view=sblas3_1000&fields=wall&fields=total&fields=xhost&nompp=1&nothroughput=1
so we might squeeze a bit more performance out.

Best wishes,
Nick Wilson

Alex Brown wrote:
> 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.
> 
> Cheers,
> Alex
> 
> 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:http://developer.amd.com>).
>>
>>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.