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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12664 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-10-30 15:29:28 +00:00
parent a79274aac4
commit bbdb288175
6 changed files with 40 additions and 24 deletions
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17
src/SNAP/pair_snap.cpp
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@ -163,10 +163,10 @@ void PairSNAP::compute(int eflag, int vflag)
void PairSNAP::compute_regular(int eflag, int vflag)
{
int i,j,inum,jnum,ninside;
int i,j,jnum,ninside;
double delx,dely,delz,evdwl,rsq;
double fij[3];
int *ilist,*jlist,*numneigh,**firstneigh;
int *jlist,*numneigh,**firstneigh;
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
@ -179,8 +179,6 @@ void PairSNAP::compute_regular(int eflag, int vflag)
int newton_pair = force->newton_pair;
class SNA* snaptr = sna[0];
inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
@ -425,10 +423,10 @@ void PairSNAP::compute_optimized(int eflag, int vflag)
}
int ielem;
int jj,k,inum,jnum,jtype,ninside;
int jj,k,jnum,jtype,ninside;
double delx,dely,delz,evdwl,rsq;
double fij[3];
int *ilist,*jlist,*numneigh,**firstneigh;
int *jlist,*numneigh,**firstneigh;
evdwl = 0.0;
#if defined(_OPENMP)
@ -450,8 +448,6 @@ void PairSNAP::compute_optimized(int eflag, int vflag)
int nlocal = atom->nlocal;
int newton_pair = force->newton_pair;
inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
@ -1020,17 +1016,16 @@ void PairSNAP::build_per_atom_arrays()
clock_gettime(CLOCK_REALTIME,&starttime);
#endif
int i_list[list->inum+ghostinum];
int count = 0;
int neighmax = 0;
for (int ii = 0; ii < list->inum; ii++)
if ((do_load_balance <= 0) || ilistmask[ii]) {
neighmax=MAX(neighmax,list->numneigh[list->ilist[ii]]);
i_list[count++]=list->ilist[ii];
++count;
}
for (int ii = 0; ii < ghostinum; ii++) {
neighmax=MAX(neighmax,ghostnumneigh[ghostilist[ii]]);
i_list[count++]=ghostilist[ii];
++count;
}
if (i_max < count || i_neighmax < neighmax) {