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When building neighbor lists, skip first iterations until z is in range

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2022-02-07 18:28:53 +01:00
parent 0eacb2453e
commit cd15911a97
1 changed files with 23 additions and 15 deletions
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38
gromacs/neighbor.c
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@ -245,36 +245,44 @@ void buildNeighbor(Atom *atom, Neighbor *neighbor) {
const int c = cluster_bincount[jbin];
if(c > 0) {
//do {
MD_FLOAT dl, dh, dm, dm0, d_bb_sq;
do {
m++;
cj = loc_bin[m];
jbb_xmin = atom->clusters[cj].bbminx;
jbb_xmax = atom->clusters[cj].bbmaxx;
jbb_ymin = atom->clusters[cj].bbminy;
jbb_ymax = atom->clusters[cj].bbmaxy;
jbb_zmin = atom->clusters[cj].bbminz;
jbb_zmax = atom->clusters[cj].bbmaxz;
//} while(m + 1 < c && (ibb_zmin - jbb_zmax) * (ibb_zmin - jbb_zmax) > cutneighsq);
dl = ibb_zmin - jbb_zmax;
dh = jbb_zmin - ibb_zmax;
dm = MAX(dl, dh);
dm0 = MAX(dm, 0.0);
d_bb_sq = dm0 * dm0;
} while(m + 1 < c && d_bb_sq > cutneighsq);
jbb_xmin = atom->clusters[cj].bbminx;
jbb_xmax = atom->clusters[cj].bbmaxx;
jbb_ymin = atom->clusters[cj].bbminy;
jbb_ymax = atom->clusters[cj].bbmaxy;
while(m < c) {
/*if((jbb_zmin - ibb_zmax) * (jbb_zmin - ibb_zmax) > cutneighsq) {
dl = ibb_zmin - jbb_zmax;
dh = jbb_zmin - ibb_zmax;
dm = MAX(dl, dh);
dm0 = MAX(dm, 0.0);
d_bb_sq = dm0 * dm0;
/*if(d_bb_sq > cutneighsq) {
break;
}*/
MD_FLOAT dl = ibb_xmin - jbb_xmax;
MD_FLOAT dh = jbb_xmin - ibb_xmax;
MD_FLOAT dm = MAX(dl, dh);
MD_FLOAT dm0 = MAX(dm, 0.0);
MD_FLOAT d_bb_sq = dm0 * dm0;
dl = ibb_ymin - jbb_ymax;
dh = jbb_ymin - ibb_ymax;
dm = MAX(dl, dh);
dm0 = MAX(dm, 0.0);
d_bb_sq += dm0 * dm0;
dl = ibb_zmin - jbb_zmax;
dh = jbb_zmin - ibb_zmax;
dl = ibb_xmin - jbb_xmax;
dh = jbb_xmin - ibb_xmax;
dm = MAX(dl, dh);
dm0 = MAX(dm, 0.0);
d_bb_sq += dm0 * dm0;