From 86a5d6bb151c196bb1843d947d901fe228625669 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 11 Oct 2023 02:05:23 -0400 Subject: [PATCH] must re-initialized threads also for neigbor lists --- src/OPENMP/npair_omp.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/OPENMP/npair_omp.h b/src/OPENMP/npair_omp.h index 318fddfd54..7249c59406 100644 --- a/src/OPENMP/npair_omp.h +++ b/src/OPENMP/npair_omp.h @@ -32,6 +32,7 @@ namespace LAMMPS_NS { // get access to number of threads and per-thread data structures via FixOMP #define NPAIR_OMP_INIT \ const int nthreads = comm->nthreads; \ + omp_set_num_threads(nthreads); \ const int ifix = modify->find_fix("package_omp") // get thread id and then assign each thread a fixed chunk of atoms