3D-FFT under both situations is 21.4% and PME mesh down as 54% (figures taken from the second last and last tables in the .log file, respectively).
Catch ya, Dr Dallas Warren Pharmacy and Pharmaceutical Sciences Monash University A polar bear is a Cartesian bear that has undergone a polar transformation -----Original Message----- From: [email protected] on behalf of Mark Abraham Sent: Fri 12/11/2009 11:33 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] fftw vs cmkl Dallas B. Warren wrote: > Thanks Mark. > > My stats on this, GROMACS 4.0.7 compiled with gcc, run on two quad-core Xeon > processors with 16GB of RAM, 100,000 atoms, PME, 200,000 steps > > fftw 3.2.1 - 20,027 seconds > > Intel cmkl - 19,792 seconds > > So about 1.2% faster. IIRC icc does a better job on mkl than gcc. Of course you need to make sure the PME job is being dominated by the FFT part to be sure you're measuring a relevant speed difference. The output at the end of the log file reveals this. Mark -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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