git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7866 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/REPLICA/verlet_split.cpp

@@ -222,6 +222,32 @@ void VerletSplit::init()
   Verlet::init();
 }
 
+/* ----------------------------------------------------------------------
+   setup before run
+   servant partition only sets up KSpace calculation
+------------------------------------------------------------------------- */
+
+void VerletSplit::setup()
+{
+  if (comm->me == 0 && screen) fprintf(screen,"Setting up run ...\n");
+
+  if (!master) force->kspace->setup();
+  else Verlet::setup();
+}
+
+/* ----------------------------------------------------------------------
+   setup without output
+   flag = 0 = just force calculation
+   flag = 1 = reneighbor and force calculation
+   servant partition only sets up KSpace calculation
+------------------------------------------------------------------------- */
+
+void VerletSplit::setup_minimal(int flag)
+{
+  if (!master) force->kspace->setup();
+  else Verlet::setup_minimal(flag);
+}
+
 /* ----------------------------------------------------------------------
    run for N steps
    master partition does everything but Kspace
@@ -419,8 +445,11 @@ void VerletSplit::rk_setup()
   // KSpace procs need to acquire ghost atoms and map all their atoms
   // map_clear() call is in lieu of comm->exchange() which performs map_clear
   // borders() call acquires ghost atoms and maps them
+  // NOTE: don't atom coords need to be communicated here before borders() ??
+  //   could do this by calling r2k_comm() here and not again from run()
 
   if (tip4p_flag) {
+    //r2k_comm();
     MPI_Gatherv(atom->type,n,MPI_INT,atom->type,qsize,qdisp,MPI_INT,0,block);
     MPI_Gatherv(atom->tag,n,MPI_INT,atom->tag,qsize,qdisp,MPI_INT,0,block);
     if (!master) {

src/REPLICA/verlet_split.h

@@ -29,6 +29,8 @@ class VerletSplit : public Verlet {
   VerletSplit(class LAMMPS *, int, char **);
   ~VerletSplit();
   void init();
+  void setup();
+  void setup_minimal(int);
   void run(int);
   bigint memory_usage();
 

src/fix_temp_rescale.cpp

@@ -169,7 +169,8 @@ int FixTempRescale::modify_param(int narg, char **arg)
     strcpy(id_temp,arg[1]);
 
     int icompute = modify->find_compute(id_temp);
-    if (icompute < 0) error->all(FLERR,"Could not find fix_modify temperature ID");
+    if (icompute < 0) 
+      error->all(FLERR,"Could not find fix_modify temperature ID");
     temperature = modify->compute[icompute];
 
     if (temperature->tempflag == 0)

src/replicate.cpp

@@ -57,13 +57,16 @@ void Replicate::command(int narg, char **arg)
 
   // error and warning checks
 
-  if (nx <= 0 || ny <= 0 || nz <= 0) error->all(FLERR,"Illegal replicate command");
+  if (nx <= 0 || ny <= 0 || nz <= 0) 
+    error->all(FLERR,"Illegal replicate command");
   if (domain->dimension == 2 && nz != 1)
     error->all(FLERR,"Cannot replicate 2d simulation in z dimension");
   if ((nx > 1 && domain->xperiodic == 0) || 
       (ny > 1 && domain->yperiodic == 0) ||
-      (nz > 1 && domain->zperiodic == 0)) 
+      (nz > 1 && domain->zperiodic == 0)) { 
-    error->warning(FLERR,"Replicating in a non-periodic dimension");
+    if (comm->me == 0)
+      error->warning(FLERR,"Replicating in a non-periodic dimension");
+  }
 
   if (atom->nextra_grow || atom->nextra_restart || atom->nextra_store)
     error->all(FLERR,"Cannot replicate with fixes that store atom quantities");
@@ -340,7 +343,7 @@ void Replicate::command(int narg, char **arg)
 	}
       }
     }
-  } // end of proc loop
+  }
 
   // free communication buffer and old atom class