git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7185 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/MANYBODY/pair_airebo.cpp

@@ -4237,6 +4237,52 @@ void PairAIREBO::spline_init()
   for (i = 2; i < 10; i++) Tf[2][2][i] = -0.0040480;
 }
 
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairAIREBO::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairAIREBO::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairAIREBO::write_restart_settings(FILE *fp)
+{
+  fwrite(&cutlj,sizeof(double),1,fp);
+  fwrite(&ljflag,sizeof(int),1,fp);
+  fwrite(&torflag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairAIREBO::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&cutlj,sizeof(double),1,fp);
+    fread(&ljflag,sizeof(int),1,fp);
+    fread(&torflag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&cutlj,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&ljflag,1,MPI_INT,0,world);
+  MPI_Bcast(&torflag,1,MPI_INT,0,world);
+}
+
 /* ----------------------------------------------------------------------
    memory usage of local atom-based arrays 
 ------------------------------------------------------------------------- */

src/MANYBODY/pair_airebo.h

@@ -33,6 +33,10 @@ class PairAIREBO : public Pair {
   void coeff(int, char **);
   void init_style();
   double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
   double memory_usage();
 
  protected:

src/REAX/pair_reax.cpp

@@ -1050,6 +1050,55 @@ void PairREAX::sparse_product(const int &n, const int &nlocal,
     }
 }
 
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairREAX::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairREAX::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairREAX::write_restart_settings(FILE *fp)
+{
+  fwrite(&hbcut,sizeof(double),1,fp);
+  fwrite(&ihbnew,sizeof(int),1,fp);
+  fwrite(&itripstaball,sizeof(int),1,fp);
+  fwrite(&precision,sizeof(double),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairREAX::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&hbcut,sizeof(double),1,fp);
+    fread(&ihbnew,sizeof(int),1,fp);
+    fread(&itripstaball,sizeof(int),1,fp);
+    fread(&precision,sizeof(double),1,fp);
+  }
+  MPI_Bcast(&hbcut,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&ihbnew,1,MPI_INT,0,world);
+  MPI_Bcast(&itripstaball,1,MPI_INT,0,world);
+  MPI_Bcast(&precision,1,MPI_DOUBLE,0,world);
+}
+
 /* ----------------------------------------------------------------------
    memory usage of local atom-based arrays 
 ------------------------------------------------------------------------- */

src/REAX/pair_reax.h

@@ -34,6 +34,10 @@ class PairREAX : public Pair {
   void coeff(int, char **);
   void init_style();
   double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
   double memory_usage();
 
   int pack_comm(int, int *, double *, int, int *);

src/read_restart.cpp

@@ -307,7 +307,8 @@ void ReadRestart::command(int narg, char **arg)
     if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " atoms\n",natoms);
   }
 
-  if (natoms != atom->natoms) error->all(FLERR,"Did not assign all atoms correctly");
+  if (natoms != atom->natoms) 
+    error->all(FLERR,"Did not assign all atoms correctly");
 
   if (me == 0) {
     if (atom->nbonds) {
@@ -501,7 +502,8 @@ void ReadRestart::header()
       int dimension = read_int();
       domain->dimension = dimension;
       if (domain->dimension == 2 && domain->zperiodic == 0)
-	error->all(FLERR,"Cannot run 2d simulation with nonperiodic Z dimension");
+	error->all(FLERR,
+		   "Cannot run 2d simulation with nonperiodic Z dimension");
 
       // read nprocs from restart file, warn if different
 
@@ -531,14 +533,16 @@ void ReadRestart::header()
       int newton_pair_file = read_int();
       if (force->newton_pair != 1) {
 	if (newton_pair_file != force->newton_pair && me == 0)
-	  error->warning(FLERR,"Restart file used different newton pair setting, "
+	  error->warning(FLERR,
+			 "Restart file used different newton pair setting, "
 			 "using input script value");
       }
     } else if (flag == NEWTON_BOND) {
       int newton_bond_file = read_int();
       if (force->newton_bond != 1) {
 	if (newton_bond_file != force->newton_bond && me == 0)
-	  error->warning(FLERR,"Restart file used different newton bond setting, "
+	  error->warning(FLERR,
+			 "Restart file used different newton bond setting, "
 			 "using restart file value");
       }
       force->newton_bond = newton_bond_file;
@@ -707,7 +711,8 @@ void ReadRestart::type_arrays()
       atom->set_mass(mass);
       delete [] mass;
 
-    } else error->all(FLERR,"Invalid flag in type arrays section of restart file");
+    } else error->all(FLERR,
+		      "Invalid flag in type arrays section of restart file");
 
     flag = read_int();
   }
@@ -778,7 +783,8 @@ void ReadRestart::force_fields()
       delete [] style;
       force->improper->read_restart(fp);
 
-    } else error->all(FLERR,"Invalid flag in force field section of restart file");
+    } else error->all(FLERR,
+		      "Invalid flag in force field section of restart file");
 
     flag = read_int();
   }