git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15401 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/KSPACE/ewald_disp.cpp

@@ -141,6 +141,7 @@ void EwaldDisp::init()
   init_coeffs();
   init_coeff_sums();
   if (function[0]) qsum_qsq();
+  natoms_original = atom->natoms;
 
   // turn off coulombic if no charge
 
@@ -375,6 +376,7 @@ void EwaldDisp::reallocate()
   delete [] kflag;
 }
 
+/* ---------------------------------------------------------------------- */
 
 void EwaldDisp::reallocate_atoms()
 {
@@ -392,6 +394,7 @@ void EwaldDisp::reallocate_atoms()
   nevec_max = nevec;
 }
 
+/* ---------------------------------------------------------------------- */
 
 void EwaldDisp::allocate_peratom()
 {
@@ -401,6 +404,7 @@ void EwaldDisp::allocate_peratom()
       atom->nmax,EWALD_NFUNCS,"ewald/n:virial_self_peratom");
 }
 
+/* ---------------------------------------------------------------------- */
 
 void EwaldDisp::deallocate_peratom()                        // free memory
 {
@@ -415,6 +419,7 @@ void EwaldDisp::deallocate_peratom()                        // free memory
   }
 }
 
+/* ---------------------------------------------------------------------- */
 
 void EwaldDisp::deallocate()                                // free memory
 {
@@ -426,6 +431,7 @@ void EwaldDisp::deallocate()                                // free memory
   delete [] cek_global;                cek_global = NULL;
 }
 
+/* ---------------------------------------------------------------------- */
 
 void EwaldDisp::coefficients()
 {
@@ -472,6 +478,8 @@ void EwaldDisp::coefficients()
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
 void EwaldDisp::init_coeffs()
 {
   int tmp;
@@ -505,6 +513,8 @@ void EwaldDisp::init_coeffs()
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
 void EwaldDisp::init_coeff_sums()
 {
   if (sums) return;                            // calculated only once
@@ -547,6 +557,7 @@ void EwaldDisp::init_coeff_sums()
   MPI_Allreduce(sum_local, sum, 2*EWALD_MAX_NSUMS, MPI_DOUBLE, MPI_SUM, world);
 }
 
+/* ---------------------------------------------------------------------- */
 
 void EwaldDisp::init_self()
 {
@@ -575,6 +586,7 @@ void EwaldDisp::init_self()
   }
 }
 
+/* ---------------------------------------------------------------------- */
 
 void EwaldDisp::init_self_peratom()
 {
@@ -650,7 +662,6 @@ void EwaldDisp::init_self_peratom()
   }
 }
 
-
 /* ----------------------------------------------------------------------
    compute the EwaldDisp long-range force, energy, virial
 ------------------------------------------------------------------------- */
@@ -680,7 +691,7 @@ void EwaldDisp::compute(int eflag, int vflag)
   // update qsum and qsqsum, if atom count has changed and energy needed
 
   if ((eflag_global || eflag_atom) && atom->natoms != natoms_original) {
-    qsum_qsq();
+    if (function[0]) qsum_qsq();
     natoms_original = atom->natoms;
   }
 
@@ -766,6 +777,7 @@ void EwaldDisp::compute_ek()
   delete [] z;
 }
 
+/* ---------------------------------------------------------------------- */
 
 void EwaldDisp::compute_force()
 {
@@ -871,6 +883,7 @@ void EwaldDisp::compute_force()
   }
 }
 
+/* ---------------------------------------------------------------------- */
 
 void EwaldDisp::compute_surface()
 {
@@ -908,6 +921,7 @@ void EwaldDisp::compute_surface()
   }
 }
 
+/* ---------------------------------------------------------------------- */
 
 void EwaldDisp::compute_energy()
 {
@@ -955,6 +969,7 @@ void EwaldDisp::compute_energy()
   if (slabflag) compute_slabcorr();
 }
 
+/* ---------------------------------------------------------------------- */
 
 void EwaldDisp::compute_energy_peratom()
 {
@@ -1047,6 +1062,7 @@ void EwaldDisp::compute_energy_peratom()
   }
 }
 
+/* ---------------------------------------------------------------------- */
 
 #define swap(a, b) { register double t = a; a= b; b = t; }
 
@@ -1111,6 +1127,7 @@ void EwaldDisp::compute_virial()
     }
 }
 
+/* ---------------------------------------------------------------------- */
 
 void EwaldDisp::compute_virial_dipole()
 {
@@ -1206,6 +1223,8 @@ void EwaldDisp::compute_virial_dipole()
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
 void EwaldDisp::compute_virial_peratom()
 {
   if (!vflag_atom) return;

src/MANYBODY/pair_nb3b_harmonic.cpp

@@ -422,7 +422,7 @@ void PairNb3bHarmonic::setup_params()
 	    n = m;
 	  }
 	}
-//	if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+	if (n < 0) error->all(FLERR,"Potential file is missing an entry");
 	elem2param[i][j][k] = n;
       }
 

src/USER-QMMM/fix_qmmm.cpp

@@ -405,10 +405,10 @@ void FixQMMM::exchange_positions()
 {
   double **x = atom->x;
   double *charge = atom->q;
-  const int * const mask = atom->mask;
-  const int * const type = atom->type;
-  const double * const mass = atom->mass;
-  const tagint * const tag  = atom->tag;
+  int * const mask = atom->mask;
+  int * const type = atom->type;
+  double * const mass = atom->mass;
+  tagint * const tag  = atom->tag;
   const int nlocal = atom->nlocal;
   const int ntypes = atom->ntypes;
   const int natoms = (int) atom->natoms;