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Fix force calculation time in LAMMPS variant

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2022-03-17 02:53:58 +01:00
parent 887f41871c
commit 5df544637f
2 changed files with 3 additions and 2 deletions
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1
data/argon_1000/mdbench_params.conf
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@ -9,3 +9,4 @@ v_out_freq 5
cutforce 0.9 cutforce 0.9
reneigh_every 100 reneigh_every 100
nstat 125000 nstat 125000
half_neigh 0

4
lammps/main.c
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@ -258,9 +258,9 @@ int main(int argc, char** argv) {
timer[FORCE] += computeForceEam(&eam, &param, &atom, &neighbor, &stats); timer[FORCE] += computeForceEam(&eam, &param, &atom, &neighbor, &stats);
} else { } else {
if(param.half_neigh) { if(param.half_neigh) {
timer[FORCE] = computeForceLJHalfNeigh(&param, &atom, &neighbor, &stats); timer[FORCE] += computeForceLJHalfNeigh(&param, &atom, &neighbor, &stats);
} else { } else {
timer[FORCE] = computeForceLJFullNeigh(&param, &atom, &neighbor, &stats); timer[FORCE] += computeForceLJFullNeigh(&param, &atom, &neighbor, &stats);
} }
} }