ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge branch 'master' into library_interface_update

Browse Source
This commit is contained in:
Richard Berger
2019-11-12 15:17:32 -05:00
parent 8bc54c96b0 de7a8c6559
commit 78d5bc3d12
2271 changed files with 178344 additions and 99872 deletions
Download Patch File Download Diff File Expand all files Collapse all files

33
src/neighbor.cpp
View File

@ -34,6 +34,7 @@
#include "comm.h"
#include "force.h"
#include "pair.h"
#include "pair_hybrid.h"
#include "domain.h"
#include "group.h"
#include "modify.h"
@ -374,9 +375,32 @@ void Neighbor::init()
special_flag[3] = 1;
else special_flag[3] = 2;
if (force->kspace || force->pair_match("coul/wolf",0) ||
force->pair_match("coul/dsf",0) || force->pair_match("thole",0))
special_flag[1] = special_flag[2] = special_flag[3] = 2;
// We cannot remove special neighbors with kspace or kspace-like pair styles
// as the exclusion needs to remove the full coulomb and not the damped interaction.
// Special treatment is required for hybrid pair styles since Force::pair_match()
// will only return a non-NULL pointer if there is only one substyle of the kind.
if (force->kspace) {
special_flag[1] = special_flag[2] = special_flag[3] = 2;
} else {
PairHybrid *ph = reinterpret_cast<PairHybrid *>(force->pair_match("^hybrid",0));
if (ph) {
int flag=0;
for (int isub=0; isub < ph->nstyles; ++isub) {
if (force->pair_match("coul/wolf",0,isub)
|| force->pair_match("coul/dsf",0,isub)
|| force->pair_match("thole",0,isub))
++flag;
}
if (flag)
special_flag[1] = special_flag[2] = special_flag[3] = 2;
} else {
if (force->pair_match("coul/wolf",0)
|| force->pair_match("coul/dsf",0)
|| force->pair_match("thole",0))
special_flag[1] = special_flag[2] = special_flag[3] = 2;
}
}
// maxwt = max multiplicative factor on atom indices stored in neigh list
@ -1950,6 +1974,7 @@ 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
@ -1971,6 +1996,7 @@ 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();
@ -1984,6 +2010,7 @@ 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;