[gmx-developers] g_hbond OpenMP parallelization only for ACF

[Erik Marklund]

Hi,

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,
Erik

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.
>> 
>> Thanks.
>> 
>> Bin
>> 
>> 
> 
> 
> -- 
> 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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