[gmx-users] GROMACS with SGI native compliers

[Nathan Moore]

Haruna,

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.

Nathan

> 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 The complib.sgimath library has been replaced by the scs library (you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
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