[gmx-users] GROMACS with SGI native compliers

[Haruna Cofer]

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The complib.sgimath library has been replaced by the scs library (you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