[gmx-users] gromacs 3.3.1/4.0 and fftw 3.1.2

Mark Abraham Mark.Abraham at anu.edu.au
Sat Oct 25 01:55:46 CEST 2008

chris.neale at utoronto.ca wrote:
> Hello,
> can anybody confirm if fftw-3.1.2 is compatible with gromacs 3.3.1 and 
> gromacs 4.0?
> A colleague has recently indicated that I must use fftw 2.1.5 for 
> gromacs mpi. However, I have been using fftw-3.1.2 for quite a while 
> now. It compiles fine and my searching today turned up some other usage 
> here: 
> http://lindahl.sbc.su.se/outgoing/workshop2007/tutorial1/tutorial1.pdf

Possibly your colleague's memory is antiquated. FFTW 2.x had parallel 
FFTs that might have been used by GROMACS at the time. This might 
explain your colleague's association of MPI GROMACS and FFTW 2.1.5. 
However certainly by 3.3.1, GROMACS is perfectly happy with any FFTW 
version, since it handles the parallelism itself and so needs only 
serial FFT routines.


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