[gmx-users] Is there a way to compile gromacs with MPICH instead of LAM?
David van der Spoel
spoel at xray.bmc.uu.se
Sat Jul 14 11:17:22 CEST 2007
Florian Haberl wrote:
> 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
> 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)
you do need a recent version of mpich though (> 2)
>> Thanks for your help,
>> Jim Kress
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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