[gmx-users] fftw vs cmkl

Mark Abraham Mark.Abraham at anu.edu.au
Thu Dec 10 05:01:09 CET 2009

Dallas B. Warren wrote:
> Just wondering if anyone has done a comparison of GROMACS complied using fftw versus cmkl?
> SC tech suggested that cmkl might be a bit faster, but can't find any mention of someone making a comparison between them anywhere, searching users list and web for "cmkl" (is there may be another term used for it?).
> Are running a test myself to see, so will report back with that once it is done.

On vayu http://nf.nci.org.au/facilities/vayu/hardware.php I found FFTW 
3.2.2 and Intel MKL to be equivalent in GROMACS compiled with icc.


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