[molpro-user] Molpro performance on opteron

[H. -J. Werner]

I tried this, and found that on opteron libmkl_p4 dgemm is much slower (2.2 GFLOP) 
than with Atlas (3.3 GFLOP). I agree that on P4/Xeon mkl61 is the best 
choice, but Atlas Linux_P4SSE2 is only slightly slower. I have never seen
a factor of 2.
Joachim Werner
On Sa, 20 M?r 2004, Sigismondo Boschi wrote:

>Hi,
>
>have you tryed it with the MKL from intel? On P4/xeon it performs about 
>twice the atlas on many benchmarks. Still to try on Itanium.
>
>Regards,
>   Sigismondo Boschi
>
>
>
>H. -J. Werner wrote:
>>Performance numbers for opteron 2.0 GHZ ifc/i4 serial and parallel (2 
>>processors
>>only) can be found under www.molpro.net (click benchmarks). On the
>>average, the Operon 2.0 GHZ ifc/i4 is the fastest of all currently
>>tested machines for single-processor, 2-processor mpp, and 2 processor 
>>throughput (2 identical jobs at the same time). The 2.0 GHZ version
>>used atlas blas built for this machine. But using the prebuilt 
>>Linux_ATHLON Atlas blas is only slightly slower.
>>ACML performes much less well than Atlas since it is slow for small
>>matrices. For the i8 version, compiled with pgf90, the
>>prebuilt Linux_HAMMER64SSE2_2 performes well, but the overall
>>performance is worse than for ifc/i4 due to less good optimization of
>>pgf90. The Portland compiler people told us that this will
>>be improved in the near future.
>>Joachim Werner
>>
>>P.S. There is one unresolved problem with the atlas blas/lapack (i4 
>>version):
>>the dsyev diagonalization routine crashes on opteron (only for large 
>>matrices). This problem can be avoided by adding "olddiag2" to the 
>>FTCFLAGS in CONFIG:
>>FTCFLAGS="blas1 blas2 blas3 lapack olddiag2"
>>After doing this, delete src/util.o and remake the program.
>>
>>
>>----- Forwarded message from Alex Brown <alex.brown at ualberta.ca> -----
>>
>>From: Alex Brown <alex.brown at ualberta.ca>
>>To: Matt Hodges <matt at stchem.bham.ac.uk>
>>Cc: molpro-user at molpro.net
>>Subject: Re: Molpro on opteron
>>Date: 10 Sep 2003 08:32:52 -0600
>>Message-Id: <1063204372.19791.11.camel at brown.chem.ualberta.ca>
>>X-Mailer: Ximian Evolution 1.2.2 (1.2.2-5) 
>>Organization: 
>>
>>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.
>
>
>
>-- 
>Sigismondo Boschi, Ph.D.               tel: +39 051 6171559
>CINECA (High Performance Systems)      fax: +39 051 6137273 - 6132198
>via Magnanelli, 6/3                    http://instm.cineca.it
>40033 Casalecchio di Reno (BO)-ITALY   http://www.cineca.it

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de

----- End forwarded message -----

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de