[EMAIL PROTECTED] 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 fftw-3.x:
http://www.gromacs.org/content/view/23/33/

Nicolas

Thanks,
Chris.

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fn:Nicolas Sapay
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org:University of Calgary;Biological department
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email;internet:[EMAIL PROTECTED]
title:Post-doctoral fellow
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