[gmx-developers] init_bonded_threading confusion

David van der Spoel spoel at xray.bmc.uu.se
Fri Feb 26 16:36:59 CET 2016


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?

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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