git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12994 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/ASPHERE/compute_temp_asphere.cpp

@@ -116,10 +116,14 @@ void ComputeTempAsphere::init()
       error->all(FLERR,"Bias compute does not calculate a velocity bias");
     if (tbias->igroup != igroup)
       error->all(FLERR,"Bias compute group does not match compute group");
-    tbias->init();
-    tbias->setup();
     if (strcmp(tbias->style,"temp/region") == 0) tempbias = 2;
     else tempbias = 1;
+
+    // init and setup bias compute because
+    // this compute's setup()->dof_compute() may be called first
+
+    tbias->init();
+    tbias->setup();
   }
 }
 

src/comm.cpp

@@ -629,7 +629,7 @@ int Comm::binary(double value, int n, double *vec)
    if self=1 (default), then callback() is invoked on final iteration
      using original inbuf, which may have been updated
    for non-NULL outbuf, final updated inbuf is copied to it
-     outbuf = inbuf is OK
+     ok to specify outbuf = inbuf
 ------------------------------------------------------------------------- */
 
 void Comm::ring(int n, int nper, void *inbuf, int messtag,

src/compute_temp_sphere.cpp

@@ -97,10 +97,14 @@ void ComputeTempSphere::init()
       error->all(FLERR,"Bias compute does not calculate a velocity bias");
     if (tbias->igroup != igroup)
       error->all(FLERR,"Bias compute group does not match compute group");
-    tbias->init();
-    tbias->setup();
     if (strcmp(tbias->style,"temp/region") == 0) tempbias = 2;
     else tempbias = 1;
+
+    // init and setup bias compute because
+    // this compute's setup()->dof_compute() may be called first
+
+    tbias->init();
+    tbias->setup();
   }
 }
 

src/fix_store.cpp

@@ -28,6 +28,8 @@ FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
   if (narg != 5) error->all(FLERR,"Illegal fix store command");
 
+  create_attribute = 1;
+
   // syntax: id group style 0/1 nvalue
   // 0/1 flag = not-store or store values in restart file
 
@@ -189,3 +191,17 @@ int FixStore::size_restart(int nlocal)
 {
   return nvalues+1;
 }
+
+/* ----------------------------------------------------------------------
+   initialize one atom's vector/array values, called when atom is created
+   value of 0.0 may not be desired value, but will be unitialized otherwise
+     e.g. by compute msd on group all
+------------------------------------------------------------------------- */
+
+void FixStore::set_arrays(int i)
+{
+  if (vecflag) 
+    vstore[i] = 0.0;
+  else
+    for (int m = 0; m < nvalues; m++) astore[i][m] = 0.0;
+}

src/fix_store.h

@@ -42,6 +42,7 @@ class FixStore : public Fix {
   void unpack_restart(int, int);
   int size_restart(int);
   int maxsize_restart();
+  void set_arrays(int);
 
  private:
   int nvalues;                  // total # of values per atom

src/lammps.cpp

@@ -249,7 +249,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
   // sum of procs in all worlds must equal total # of procs
 
   if (!universe->consistent())
-    error->universe_all(FLERR,"Processor partitions are inconsistent");
+    error->universe_all(FLERR,"Processor partitions do not match "
+                        "number of allocated processors");
 
   // universe cannot use stdin for input file