[gmx-developers] init_bonded_threading confusion

[Mark Abraham]

Hi,

Seems like your code didn't call the corresponding init routine. Whoever
implemented this has commented that the behaviour of returning zero should
provoke errors, but clearly that is not good enough. Since it is a coding
error to call the nthreads_get routine before initialising that module, it
seems like an assertion should fire.

Mark

On Fri, 26 Feb 2016 16:37 David van der Spoel <spoel at xray.bmc.uu.se> wrote:

> Hi,
>
> I'm (deep)linking my code to gromacs (so could have forgotten some
> initialization). Running on Apple with clang, so no OpenMP.
>
> Therefore when in the mentioned routine we have:
>      /* These thread local data structures are used for bondeds only */
>      bt->nthreads = gmx_omp_nthreads_get(emntBonded);
>
> it returns 0, not surprising, or is it?
> Down the road in listed-forces.cpp we have
>
> #pragma omp parallel for num_threads(bt->nthreads) schedule(static)
>      for (thread = 0; thread < bt->nthreads; thread++)
>      {
>         // Compute all the bonded forces and energies
>
> However, since the number of threads is zero, no bonded forces are
> computed. Am I missing something that is going on under the hood?
>
> 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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