git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8186 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/KSPACE/pair_lj_cut_coul_long.cpp

@@ -461,7 +461,8 @@ void PairLJCutCoulLong::compute_outer(int eflag, int vflag)
 	        rsw = (r - cut_in_off)/cut_in_diff; 
 	        forcecoul += prefactor*rsw*rsw*(3.0 - 2.0*rsw);
 	        if (factor_coul < 1.0) 
-		  forcecoul -= (1.0-factor_coul)*prefactor*rsw*rsw*(3.0 - 2.0*rsw);
+		  forcecoul -= 
+		    (1.0-factor_coul)*prefactor*rsw*rsw*(3.0 - 2.0*rsw);
 	      } else {
 	        forcecoul += prefactor;
 	        if (factor_coul < 1.0)
@@ -615,7 +616,8 @@ void PairLJCutCoulLong::settings(int narg, char **arg)
 
 void PairLJCutCoulLong::coeff(int narg, char **arg)
 {
-  if (narg < 4 || narg > 5) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (narg < 4 || narg > 5) 
+    error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
   int ilo,ihi,jlo,jhi;

src/KSPACE/pair_lj_cut_coul_long.h

@@ -33,7 +33,7 @@ class PairLJCutCoulLong : public Pair {
   void coeff(int, char **);
   virtual void init_style();
   void init_list(int, class NeighList *);
-  double init_one(int, int);
+  virtual double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   virtual void write_restart_settings(FILE *);

src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp

@@ -361,6 +361,9 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
       }
     }
   }
+
+  //if (comm->me == 0 && update->ntimestep == update->laststep) 
+  //  printf("Count %ld %d\n",update->ntimestep,count);
 }
 
 /* ----------------------------------------------------------------------
@@ -397,6 +400,8 @@ void PairLJCutCoulLongTIP4P::settings(int narg, char **arg)
 
 void PairLJCutCoulLongTIP4P::init_style()
 {
+  //count = 0;
+
   if (atom->tag_enable == 0)
     error->all(FLERR,"Pair style lj/cut/coul/long/tip4p requires atom IDs");
   if (!force->newton_pair) 
@@ -505,6 +510,8 @@ void PairLJCutCoulLongTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
   xM[0] = x[i][0] + alpha * 0.5 * (delx1 + delx2);
   xM[1] = x[i][1] + alpha * 0.5 * (dely1 + dely2);
   xM[2] = x[i][2] + alpha * 0.5 * (delz1 + delz2);
+
+  //count++;
 }
 
 /* ---------------------------------------------------------------------- */

src/KSPACE/pair_lj_cut_coul_long_tip4p.h

@@ -40,6 +40,8 @@ class PairLJCutCoulLongTIP4P : public PairLJCutCoulLong {
   double alpha;                // geometric constraint parameter for TIP4P
 
   void find_M(int, int &, int &, double *);
+
+  //int count;
 };
 
 }

src/lattice.cpp

@@ -381,7 +381,8 @@ void Lattice::setup_transform()
     primitive[0][1]*primitive[1][0]*primitive[2][2] -
     primitive[0][2]*primitive[1][1]*primitive[2][0];
 
-  if (determinant == 0.0) error->all(FLERR,"Degenerate lattice primitive vectors");
+  if (determinant == 0.0) 
+    error->all(FLERR,"Degenerate lattice primitive vectors");
 
   priminv[0][0] = (primitive[1][1]*primitive[2][2] - 
 		   primitive[1][2]*primitive[2][1]) / determinant;

src/modify.h

@@ -88,6 +88,7 @@ class Modify : protected Pointers {
   void modify_compute(int, char **);
   void delete_compute(const char *);
   int find_compute(const char *);
+
   void clearstep_compute();
   void addstep_compute(bigint);
   void addstep_compute_all(bigint);