[gmx-users] Problems Installing Gromacs 3.3.1 on AIX 5.2

Erik Lindahl lindahl at cbr.su.se
Wed Jul 26 17:23:00 CEST 2006


On Jul 26, 2006, at 4:31 PM, David van der Spoel wrote:

> Arthur Roberts wrote:
>> Hi, David,
>> One question.  I know that fftw3 can not be enabled
>> with mpi, while fftw2 can.  Your email implies that
>> fftw3 without mpi can be used with gromacs that is mpi
>> enabled.  I guess my question is.  Can you use fftw3
>> without mpi with mpi enabled gromacs?  I appreciate
>> your help.
> yes, that's right. the parallellism is now handled by gromacs itself.

And that goes for FFTW2 and Intel MKL transforms as well. All  
communication is now done in Gromacs, and we only call non-parallel  
transforms in the libraries.

Thus, you no longer need to enable MPI when compiling FFTW2.



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