git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11263 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/USER-REAXC/fix_qeq_reax.cpp

@@ -520,12 +520,11 @@ void FixQEqReax::compute_H()
 {
   int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh;
   int i, j, ii, jj, temp, newnbr, flag;
-  int *type, *tag;
   double **x, SMALL = 0.0001;
   double dx, dy, dz, r_sqr;
 
-  type = atom->type;
-  tag = atom->tag;
+  int *type = atom->type;
+  tagint *tag = atom->tag;
   x = atom->x;
 
   inum = list->inum;
@@ -534,6 +533,7 @@ void FixQEqReax::compute_H()
   firstneigh = list->firstneigh;
 
   // fill in the H matrix
+
   m_fill = 0;
   r_sqr = 0;
   for( ii = 0; ii < inum; ii++ ) {

src/USER-REAXC/fix_reaxc_bonds.cpp

@@ -75,7 +75,6 @@ FixReaxCBonds::FixReaxCBonds(LAMMPS *lmp, int narg, char **arg) :
   numneigh = NULL;
 
   allocate();
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -130,7 +129,7 @@ void FixReaxCBonds::end_of_step()
 void FixReaxCBonds::Output_ReaxC_Bonds(bigint ntimestep, FILE *fp)
 
 {
-  int i, j, k, itype, jtype, iatom, itag, jtag;
+  int i, j, k, itype, jtype, iatom;
   int b, nbuf, nbuf_local, inode;
   int nlocal_max, numbonds, numbonds_max;
   double *buf;
@@ -178,7 +177,8 @@ void FixReaxCBonds::Output_ReaxC_Bonds(bigint ntimestep, FILE *fp)
 void FixReaxCBonds::FindBond(struct _reax_list *lists, int &numbonds)
 {
   int *ilist, i, ii, inum;
-  int j, pj, nj, jtag, jtype;
+  int j, pj, nj, jtype;
+  tagint jtag;
   double bo_tmp,bo_cut;
 
   inum = reaxc->list->inum;
@@ -186,6 +186,8 @@ void FixReaxCBonds::FindBond(struct _reax_list *lists, int &numbonds)
   bond_data *bo_ij;
   bo_cut = reaxc->control->bg_cut;
 
+  tagint *tag = atom->tag;
+
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     nj = 0;
@@ -193,7 +195,7 @@ void FixReaxCBonds::FindBond(struct _reax_list *lists, int &numbonds)
     for( pj = Start_Index(i, reaxc->lists); pj < End_Index(i, reaxc->lists); ++pj ) {
       bo_ij = &( reaxc->lists->select.bond_list[pj] );
       j = bo_ij->nbr;
-      jtag = atom->tag[j];
+      jtag = tag[j];
       bo_tmp = bo_ij->bo_data.BO;
 
       if (bo_tmp > bo_cut) {
@@ -211,7 +213,7 @@ void FixReaxCBonds::FindBond(struct _reax_list *lists, int &numbonds)
 
 void FixReaxCBonds::PassBuffer(double *buf, int &nbuf_local)
 {
-  int i, j, k, jtag, numbonds;
+  int i, j, k, numbonds;
   int nlocal = atom->nlocal;
 
   j = 2;
@@ -245,10 +247,11 @@ void FixReaxCBonds::PassBuffer(double *buf, int &nbuf_local)
 /* ---------------------------------------------------------------------- */
 
 void FixReaxCBonds::RecvBuffer(double *buf, int nbuf, int nbuf_local, 
-		int natoms, int maxnum)
+                               int natoms, int maxnum)
 {
-  int i, j, k, l, itype, jtype, itag, jtag;
+  int i, j, k, l, itype, jtype;
   int inode, nlocal_tmp, numbonds, molid;
+  tagint itag,jtag;
   int nlocal = atom->nlocal;
   bigint ntimestep = update->ntimestep;
   double sbotmp, nlptmp, avqtmp, abotmp;
@@ -280,7 +283,7 @@ void FixReaxCBonds::RecvBuffer(double *buf, int nbuf, int nbuf_local,
       }
       j = 2;
       for (i = 0; i < nlocal_tmp; i ++) {
-        itag = nint(buf[j-1]);
+        itag = static_cast<tagint> (buf[j-1]);
         itype = nint(buf[j+0]);
         sbotmp = buf[j+1];
         nlptmp = buf[j+2];
@@ -290,7 +293,7 @@ void FixReaxCBonds::RecvBuffer(double *buf, int nbuf, int nbuf_local,
         fprintf(fp," %d %d %d",itag,itype,numbonds);
 
         for (k = 5; k < 5+numbonds; k++) {
-          jtag = nint(buf[j+k]);
+          jtag = static_cast<tagint> (buf[j+k]);
           fprintf(fp," %d",jtag);
         }
         j += (5+numbonds);

src/USER-REAXC/fix_reaxc_bonds.h

@@ -37,7 +37,8 @@ class FixReaxCBonds : public Fix {
 
  private:
   int me, nprocs, nmax, ntypes, maxsize;
-  int *numneigh, **neighid;
+  int *numneigh;
+  tagint **neighid;
   double **abo;
   FILE *fp;
 

src/USER-REAXC/pair_reax_c.cpp

@@ -573,7 +573,7 @@ void PairReaxC::write_reax_atoms()
     error->all(FLERR,"Too many ghost atoms");
 
   for( int i = 0; i < system->N; ++i ){
-    system->my_atoms[i].orig_id = atom->tag[i];
+    system->my_atoms[i].orig_id = static_cast<int> (atom->tag[i]);
     system->my_atoms[i].type = map[atom->type[i]];
     system->my_atoms[i].x[0] = atom->x[i][0];
     system->my_atoms[i].x[1] = atom->x[i][1];
@@ -668,7 +668,7 @@ int PairReaxC::write_reax_lists()
 {
   int itr_i, itr_j, itr_g, i, j, g, flag;
   int nlocal, nghost, num_nbrs;
-  int *ilist, *jlist, *numneigh, **firstneigh, *marked, *tag;
+  int *ilist, *jlist, *numneigh, **firstneigh, *marked;
   double d_sqr, g_d, g_d_sqr;
   rvec dvec, g_dvec;
   double *dist, **x, SMALL = 0.0001;
@@ -676,7 +676,6 @@ int PairReaxC::write_reax_lists()
   far_neighbor_data *far_list;
 
   x = atom->x;
-  tag = atom->tag;
   nlocal = atom->nlocal;
   nghost = atom->nghost;
   ilist = list->ilist;
@@ -797,7 +796,7 @@ double PairReaxC::memory_usage()
 
 void PairReaxC::FindBond()
 {
-  int i, ii, j, pj, jtag, nj, jtmp, jj;
+  int i, ii, j, pj, nj, jtmp, jj;
   double bo_tmp, bo_cut, rij, rsq, r_tmp;
 
   bond_data *bo_ij;

src/USER-REAXC/reaxc_types.h

@@ -75,7 +75,8 @@ typedef struct {
 } restart_header;
 
 typedef struct {
-  int orig_id, type;
+  int orig_id;
+  int type;
   char name[8];
   rvec x, v;
 } restart_atom;