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Merge pull request #1701 from athomps/neigh_check_distance_box 

Fixed error in neighbor distance check for box dimensions
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Axel Kohlmeyer 2019-10-05 14:10:03 +02:00 committed by GitHub
parent ed5678d646 26427cc4cb
commit 043606d351
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1 changed files with 3 additions and 0 deletions
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3
src/neighbor.cpp
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@ -1941,6 +1941,7 @@ int Neighbor::decide()
conservative shrink procedure:
compute distance each of 8 corners of box has moved since last reneighbor
reduce skin distance by sum of 2 largest of the 8 values
if reduced skin distance is negative, set to zero
new trigger = 1/2 of reduced skin distance
for orthogonal box, only need 2 lo/hi corners
for triclinic, need all 8 corners since deformations can displace all 8
@ -1962,6 +1963,7 @@ int Neighbor::check_distance()
delz = bboxhi[2] - boxhi_hold[2];
delta2 = sqrt(delx*delx + dely*dely + delz*delz);
delta = 0.5 * (skin - (delta1+delta2));
if (delta < 0.0) delta = 0.0;
deltasq = delta*delta;
} else {
domain->box_corners();
@ -1975,6 +1977,7 @@ int Neighbor::check_distance()
else if (delta > delta2) delta2 = delta;
}
delta = 0.5 * (skin - (delta1+delta2));
if (delta < 0.0) delta = 0.0;
deltasq = delta*delta;
}
} else deltasq = triggersq;