[gmx-users] GROMACS with SGI native compliers
haruna at sgi.com
Fri Aug 5 01:01:53 CEST 2005
Nathan Moore wrote:
> Did you test the LYS/PME benchmark
> (http://www.gromacs.org/benchmarks/single.php)? Usage of the Partial Mesh
> Ewald sum (PME) requires a bunch of Fourier transforms.
Yes, I did. But maybe I ran it incorrectly, because when I profiled the
benchmark, I did not see any fftw routines being called. This was with
GROMACS 3.2.1, and at the time, I saw 39% of the time being spent in
inl3130() from gmxlib/innerc.c, 14% of the time spent in ns5_core() from
mdlib/ns.c, and various smaller amounts in other routines. How strange.
-- Haruna @ SGI
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