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

Nicolas nsapay at ucalgary.ca
Sat Oct 25 01:45:35 CEST 2008

chris.neale at utoronto.ca a écrit :
> 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
> I did find mention of some problems with fftw 3.0.1 and gromacs here: 
> http://www.pathscale.com/building_code/gromacs.html and also on the 
> gromacs users mailing list, but I am hoping that fftw 3.1.2 is fine.
> Second question, if there is some problem with fftw 3.1.2 and mpi 
> gromacs then is this a problem of 
> a) inability to compile,
I have compiled several times gromacs-3.3.3 with fftw-3.1.2 on different 
machines and never had any problem related to fftw, but I'm really not a 
gcc wizard. Same think with gmx-3.3.1 and gromacs-4
> b) slow execution with PME
I have never noticed any slowdown with fftw-3.1.2 on any gromacs version 
 > 3.3.1
> or c) incorrect dynamics?
I have briefly compare gromacs-3.3.1 + fftw-2.1.5 (on cluster X) and 
gromacs-3.3.3+fftw-3.1.2 (on cluster Y) and didn't notice any 
significant difference, but as I said, it was a quick comparison. 
Additionally, it is said on the website that Gromacs is compatible with 

> Thanks,
> Chris.
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