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Include masked out interactions from remainder in atoms_outside_cutoff

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2023-04-09 03:44:21 +02:00
parent b6982d56f5
commit 8253b31ee0
1 changed files with 6 additions and 0 deletions
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6
lammps/force_lj.c
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@ -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);
}