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

chris.neale at utoronto.ca chris.neale at utoronto.ca
Fri Oct 24 22:18:17 CEST 2008


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:  

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, b) slow  
execution with PME, or c) incorrect dynamics?


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