[gmx-developers] g_hbond OpenMP parallelization only for ACF
David van der Spoel
spoel at xray.bmc.uu.se
Sat Aug 16 12:06:50 CEST 2014
On 2014-08-16 03:16, Bin Liu wrote:
> Hi Everyone,
> When I use g_bond with -nthreads 8 flag, and the output by g_bond indeed
> shows "Frame loop parallelized with OpenMP using 8 threads", the system
> monitor tells me g_hbond is still running single-threaded.
> Is g_bond OpenMP parallelization only for ACF calculation? Or they are
> some tricks involved to enable full OpenMP support?
I assume you mean g_hbond throughout. I think only the ACF part is
parallelized. We will be working on this program shortly, but since it
is a big program it will take a while before we fix it.
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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