[gmx-developers] how to program openmp for bondeds

Erik Marklund erik.marklund at chem.ox.ac.uk
Tue Mar 11 22:40:46 CET 2014


I used OpenMP in gmx_hbond.c, with GMX_OPENMP to separate out parallel-only things from the rest. Hopefully that still works in gmx 5.X. Pragmas don't need preprocessor macros around them however since the compiler either understands them or ignores them.

Kind regards,

Erik Marklund, PhD
Postdoctoral Research Associate

Department of Chemistry
Physical & Theoretical Chemistry Laboratory
University of Oxford
South Parks Road

On 11 Mar 2014, at 21:15, David van der Spoel <spoel at xray.bmc.uu.se> wrote:

> How can I program the bonded forces to work with openmp?
> I grepped the code for GMX_OPENMP or nthreads_omp but allmost nothing pops up. Any other keywords that I can grep for?
> Cheers,
> -- 
> 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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