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 <[EMAIL PROTECTED]> ----- From: Alex Brown <[EMAIL PROTECTED]> To: Matt Hodges <[EMAIL PROTECTED]> Cc: [EMAIL PROTECTED] Subject: Re: Molpro on opteron Date: 10 Sep 2003 08:32:52 -0600 Message-Id: <[EMAIL PROTECTED]> 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. -- Alex Brown Assistant Professor Department of Chemistry University of Alberta Edmonton, AB T6G 2G2 http://www.chem.ualberta.ca/~abrown/ ----- 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: [EMAIL PROTECTED]
