[gmx-developers] g_hbond OpenMP parallelization only for ACF
erik.marklund at chem.ox.ac.uk
Sat Aug 16 22:07:46 CEST 2014
Furthermore: that message should only be printed if OpenMP is enabled. No tricks beyond that.
On 16 Aug 2014, at 22:06, Erik Marklund <erik.marklund at chem.ox.ac.uk> wrote:
> The grid search (i.e. the search for h-bonds) was also made parallel along with the act calculations. Can't say for sure if that is still the case.
> Kind regards,
> On 18 Aug 2014, at 12:06, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
>> 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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