[gmx-developers] Threads and/or MPI

David van der Spoel spoel at xray.bmc.uu.se
Thu May 27 10:00:22 CEST 2004

On Thu, 2004-05-27 at 03:08, Josh Hursey wrote:
> I have a couple general questions regarding thread and MPI support in 
> GROMACS. After reading some documentation from LAM-MPI they state that 
> they are thread safe as long as only one thread per rank is using MPI, 
> otherwise it breaks.
> Does the threaded version of GROMACS work with out MPI? Does it work 
> with MPI?
> I tried building a version of GROMACS with thread support, but have 
> been unable to get it to run with more than one thread. In the 
> configure script are the --enable-mpi and --enable-threads flags 
> mutually exclusive? I had them both turned on when I compiled.
The threaded code is not implemented yet. Don't know why the flag went
into configure, maybe Erik was a bit optimistic there. You'll have to
wait for 4.0.
> Thanks for all of your help.
> Josh Hursey
> Earlham College Cluster Computing Lab
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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://xray.bmc.uu.se/~spoel

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