[gmx-users] Is there a way to compile gromacs with MPICH instead of LAM?

Florian Haberl Florian.Haberl at chemie.uni-erlangen.de
Sat Jul 14 08:25:11 CEST 2007


On Saturday, 14. July 2007 01:03, Jim Kress wrote:
> Is there a way to compile gromacs with MPICH instead of LAM?  I assume fftw
> would also have to be recompiled as well.  I found an article for gromacs
> version 2.xxx but the info in that article did not match anything for
> v3.xxx

gromacs 3.3.x uses fftw 3.x the parallelisation is implemented in gromacs 
itself, and not as before in fftw.

You can also compile it with mpich ( --enable-mpi and you should have 
something like /opt/mpich/ch-p4/bin in your path)

> Thanks for your help,
> Jim Kress
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 Florian Haberl                        
 Universitaet Erlangen/ Nuernberg
 Naegelsbachstr 25
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 Telephone:  	+49(0) − 9131 − 85 26581
 Mailto: florian.haberl AT chemie.uni-erlangen.de

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