[gmx-developers] compiling parallel on amd64

[Erik Lindahl]

>
> David you mentioned to use fftw 3.0.1 with 3.3, is there now a  
> buildin wrapper
> for enabling parallel mpi runs with fftw, cause fftw.org say only  
> fftw 2.1.*
> will run with mpi?

We've written an entire new FFT wrapper layer that does the parallel  
FFT communication in Gromacs instead. By default the configure script  
looks for fftw3, but you can use the -with-fft= option to select  
fftw2, Intel MKL, or the built-in (but slow) fftpack.

Don't expect any significant differences between fftw2/3, though. We  
only spend a small fraction of the runtime doing FFTs.

Cheers,

Erik

-----------------------------------------------------------
Erik Lindahl  <lindahl at sbc.su.se>
Assistant Professor, Stockholm Bioinformatics Center
Stockholm University, SE 106 91 Stockholm
Phone: +46 8 5537 8564     Fax: +46 8 5537 8214