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.
Mark
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