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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2071 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-08-19 15:03:11 +00:00
parent 25280443aa
commit e8ffb10c47
1 changed files with 14 additions and 6 deletions
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20
src/MANYBODY/pair_airebo.cpp
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@ -448,12 +448,12 @@ void PairAIREBO::REBO_neigh()
void PairAIREBO::FREBO(int eflag, int vflag)
{
int i,j,k,m,itype,jtype;
int i,j,k,m,ii,inum,itype,jtype;
double delx,dely,delz,evdwl,fpair;
double rsq,rij,wij;
double Qij,Aij,alphaij,VR,pre,dVRdi,VA,term,bij,dVAdi,dVA;
double dwij,del[3];
int *REBO_neighs;
int *ilist,*REBO_neighs;
evdwl = 0.0;
@ -464,9 +464,13 @@ void PairAIREBO::FREBO(int eflag, int vflag)
int nlocal = atom->nlocal;
int newton_pair = force->newton_pair;
inum = list->inum;
ilist = list->ilist;
// two-body interactions from REBO neighbor list, skip half of them
for (i = 0; i < nlocal; i++) {
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
itype = map[type[i]];
REBO_neighs = REBO_firstneigh[i];
@ -840,7 +844,7 @@ void PairAIREBO::FLJ(int eflag, int vflag)
void PairAIREBO::TORSION(int eflag, int vflag)
{
int i,j,k,l;
int i,j,k,l,ii,inum;
double evdwl,fpair;
double cos321;
double w21,dw21,cos234,w34,dw34;
@ -860,7 +864,7 @@ void PairAIREBO::TORSION(int eflag, int vflag)
double deljk[3],del34[3],delil[3],delkl[3],r23,r34;
double fi[3],fj[3],fk[3],fl[3];
int itype,jtype,ktype,ltype,kk,ll,jj;
int *REBO_neighs_i,*REBO_neighs_j;
int *ilist,*REBO_neighs_i,*REBO_neighs_j;
double **x = atom->x;
double **f = atom->f;
@ -868,7 +872,11 @@ void PairAIREBO::TORSION(int eflag, int vflag)
int *tag = atom->tag;
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++) {
inum = list->inum;
ilist = list->ilist;
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
itype = map[type[i]];
if (itype != 0) continue;
REBO_neighs_i = REBO_firstneigh[i];