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