From 8253b31ee0680b161b0c864cae2f19a288c5e1f5 Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Sun, 9 Apr 2023 03:44:21 +0200 Subject: [PATCH] Include masked out interactions from remainder in atoms_outside_cutoff Signed-off-by: Rafael Ravedutti --- lammps/force_lj.c | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/lammps/force_lj.c b/lammps/force_lj.c index 68d6822..ac34297 100644 --- a/lammps/force_lj.c +++ b/lammps/force_lj.c @@ -90,6 +90,12 @@ double computeForceLJFullNeigh_plain_c(Parameter *param, Atom *atom, Neighbor *n atom_fy(i) += fiy; atom_fz(i) += fiz; + #ifdef USE_REFERENCE_VERSION + if(numneighs % VECTOR_WIDTH > 0) { + addStat(stats->atoms_outside_cutoff, VECTOR_WIDTH - (numneighs % VECTOR_WIDTH)); + } + #endif + addStat(stats->total_force_neighs, numneighs); addStat(stats->total_force_iters, (numneighs + VECTOR_WIDTH - 1) / VECTOR_WIDTH); }