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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11650 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-03-19 19:25:01 +00:00
parent 281948612b
commit 6873c4521f
2 changed files with 10 additions and 8 deletions
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5
src/MANYBODY/pair_bop.cpp
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@ -679,11 +679,10 @@ void PairBOP::gneigh()
neigh_total=0;
cos_total=0;
for (ii = 0; ii < nall; ii++) {
if(i<nlocal) {
if (ii < nlocal) {
i=ilist[ii];
if(numneigh[i]>maxneigh) maxneigh=numneigh[i];
}
else {
} else {
i=ii;
if(numneigh[i]>maxneigh) maxneigh=numneigh[i];
}

13
src/MANYBODY/pair_comb3.cpp
View File

@ -1020,6 +1020,9 @@ void PairComb3::compute(int eflag, int vflag)
i = ilist[ii];
itag = tag[i];
itype = map[type[i]];
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
iq = q[i];
jlist = firstneigh[i];
jnum = numneigh[i];
@ -1041,9 +1044,9 @@ void PairComb3::compute(int eflag, int vflag)
jtype = map[type[j]];
jq = q[j];
delrj[0] = x[j][0] - x[i][0];
delrj[1] = x[j][1] - x[i][1];
delrj[2] = x[j][2] - x[i][2];
delrj[0] = x[j][0] - xtmp;
delrj[1] = x[j][1] - ytmp;
delrj[2] = x[j][2] - ztmp;
rsq = vec3_dot(delrj,delrj);
iparam_ij = elem2param[itype][jtype][jtype];
@ -1053,8 +1056,8 @@ void PairComb3::compute(int eflag, int vflag)
tri_point(rsq, mr1, mr2, mr3, sr1, sr2, sr3);
dipole_init(&params[iparam_ij],&params[iparam_ji],fac11,delrj
,rsq,mr1,mr2,mr3,sr1,sr2,sr3,iq,jq,i,j);
dipole_init(&params[iparam_ij],&params[iparam_ji],fac11,delrj,
rsq,mr1,mr2,mr3,sr1,sr2,sr3,iq,jq,i,j);
}
}