diff --git a/src/USER-OMP/fix_qeq_reax_omp.cpp b/src/USER-OMP/fix_qeq_reax_omp.cpp index 3ca193be74d3bb1f46d6ee411928971000e6caa0..df586132d4aad785d017c45068436222292c68a2 100644 --- a/src/USER-OMP/fix_qeq_reax_omp.cpp +++ b/src/USER-OMP/fix_qeq_reax_omp.cpp @@ -172,6 +172,7 @@ void FixQEqReaxOMP::compute_H() H.firstnbr[ai] = num_nbrs; num_nbrs += numneigh[ai]; } + m_fill = num_nbrs; // fill in the H matrix