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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12526 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-09-23 13:39:58 +00:00
parent c560bd50cb
commit 80c69a6b56
2 changed files with 25 additions and 3 deletions
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24
src/compute_pair_local.cpp
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@ -138,12 +138,14 @@ void ComputePairLocal::compute_local()
int ComputePairLocal::compute_pairs(int flag)
{
int i,j,m,n,ii,jj,inum,jnum,itype,jtype;
tagint itag,jtag;
double xtmp,ytmp,ztmp,delx,dely,delz;
double rsq,eng,fpair,factor_coul,factor_lj;
int *ilist,*jlist,*numneigh,**firstneigh;
double *ptr;
double **x = atom->x;
tagint *tag = atom->tag;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -162,6 +164,9 @@ int ComputePairLocal::compute_pairs(int flag)
// loop over neighbors of my atoms
// skip if I or J are not in group
// for newton = 0 and J = ghost atom,
// need to insure I,J pair is only output by one proc
// use same itag,jtag lobic as in Neighbor::neigh_half_nsq()
// for flag = 0, just count pair interactions within force cutoff
// for flag = 1, calculate requested output fields
@ -176,6 +181,7 @@ int ComputePairLocal::compute_pairs(int flag)
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
itag = tag[i];
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
@ -187,7 +193,23 @@ int ComputePairLocal::compute_pairs(int flag)
j &= NEIGHMASK;
if (!(mask[j] & groupbit)) continue;
if (newton_pair == 0 && j >= nlocal) continue;
// itag = jtag is possible for long cutoffs that include images of self
if (newton_pair == 0 && j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (x[j][2] < ztmp) continue;
if (x[j][2] == ztmp) {
if (x[j][1] < ytmp) continue;
if (x[j][1] == ytmp && x[j][0] < xtmp) continue;
}
}
}
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];

4
src/neigh_half_nsq.cpp
View File

@ -251,8 +251,8 @@ void Neighbor::half_nsq_no_newton_ghost(NeighList *list)
void Neighbor::half_nsq_newton(NeighList *list)
{
int i,j,n,itype,jtype,itag,jtag,which,bitmask,imol,iatom,moltemplate;
tagint tagprev;
int i,j,n,itype,jtype,which,bitmask,imol,iatom,moltemplate;
tagint itag,jtag,tagprev;
double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
int *neighptr;