[gmx-users] Re: gmx-users Digest, Vol 44, Issue 14

Mark Abraham Mark.Abraham at anu.edu.au
Thu Dec 6 03:18:28 CET 2007

Li Zhenhai wrote:
> Hi, Mark
>     You mean I should use gcc to compile the fftw, or both of fftw and gromacs? 
> 	In fact I want to install a parellel gromacs, so perhaps I can install fftw with gcc, and install gromacs with xlc and mpcc?
> 	Thanks for your response.

Whatever works, but there's no evidence so far that the compiler used
for FFTW matters. Still, being consistent with compiler between FFTW and
GROMACS probably can't hurt. There is a basis for supposing that your
compilers aren't happy with things that GROMACS is doing. gcc is happy,
and moreover can be made to work on a vast range of hardware. So long as
the assembly-language optimized loops are being used on your hardware,
compiler performance is a negligible contributor to the cost of a
GROMACS simulation - but only if the compilation works! :-)


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