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
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