[gmx-users] GROMACS with SGI native compliers
haruna at sgi.com
Thu Aug 4 22:51:55 CEST 2005
Thank you, Nathan, for your tips!
> Also, if you're doing a bunch of PME stuff you might want to either (1)
> replace FFTW with the SGI-specific LAPACK routine (I think has name
> similar to "complib.sgimath"
The complib.sgimath library has been replaced by the scs library (you
can type "man scsl" for more information). One of my colleagues wrote a
wrapper that translated FFTW calls to the corresponding SCSL routine,
but it was never released. I tested it in-house with GROMACS, but the
only test cases I have are the GROMACS standard benchmark suite, none of
which seems to make heavy use of FFTW...? Anyway, the result was that I
saw no improvement using FFTW vs. SCSL.
-- Haruna @ SGI
More information about the gromacs.org_gmx-users