[gmx-developers] threads are now ON by default

David van der Spoel spoel at xray.bmc.uu.se
Sat Feb 13 15:58:14 CET 2010

Sander Pronk wrote:
> Now that the last issues have been resolved with the threading code, thread-based parallelization has been turned on by default. To disable all the threading code, use
> --disable-threads. 
> in configure, or turn the option GMX_THREADS off with ccmake. 
> Running mdrun with just one thread (the default) is almost exactly the same as running it without threading code: the only thing that's different is that the few remaining global variables are protected by mutexes.
> Performance-wise mdrun runs very slightly faster with threads than with OpenMPI when Nthreads<=Ncores (and there is no other processes on the computer). When Nthreads>Ncores (or other processes are running), the thread code is much faster than OpenMPI, but the total runtime is still smaller than when Nthreads==Ncores.
> If there's any problems in getting things running, or with performance, I'd very much like to hear about it.
> Sander
Hi Sander,

is this supposed to work on Macs as well? Not that it is crucial, just 

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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