git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9498 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/RIGID/fix_rigid_small.cpp

@@ -72,7 +72,6 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
   virial_flag = 1;
   create_attribute = 1;
 
-
   MPI_Comm_rank(world,&me);
   MPI_Comm_size(world,&nprocs);
 
@@ -291,6 +290,20 @@ void FixRigidSmall::init()
     step_respa = ((Respa *) update->integrate)->step;
 }
 
+/* ----------------------------------------------------------------------
+   one-time initialization of rigid body attributes via local comm
+   extended flags, mass, COM, inertia tensor, displacement of each atom
+   require communication stencil have been setup by comm->borders()
+------------------------------------------------------------------------- */
+
+void FixRigidSmall::setup_pre_neighbor()
+{
+  if (firstflag) {
+    firstflag = 0;
+    setup_bodies();
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 void FixRigidSmall::setup(int vflag)
@@ -298,14 +311,6 @@ void FixRigidSmall::setup(int vflag)
   int i,n,ibody;
   double massone,radone;
 
-  // one-time initialization of rigid body attributes via local comm
-  // extended flags, mass, COM, inertia tensor, displacement of each atom
-
-  if (firstflag) {
-    firstflag = 0;
-    setup_bodies();
-  }
-
   //check(1);
 
   // sum vcm, fcm, angmom, torque across all rigid bodies
@@ -722,11 +727,6 @@ void FixRigidSmall::final_integrate_respa(int ilevel, int iloop)
 
 void FixRigidSmall::pre_neighbor()
 {
-  // do nothing if bodies are not yet initialized 
-  // i.e. pre_neighbor() is being called from Verlet::setup()
-
-  if (firstflag) return;
-
   // remap xcm and image flags of each body as needed
 
   tagint original,oldimage,newimage;
@@ -812,13 +812,6 @@ int FixRigidSmall::dof(int tgroup)
 
   int tgroupbit = group->bitmask[tgroup];
 
-  // if firstflag, just return 0
-  // is being called by first run init()
-  // local comm stencil is not setup and rigid body inertia is not calculated
-  // will be called again by temperature compute setup()
-
-  if (firstflag) return 0;
-
   // counts = 3 values per rigid body I own
   // 0 = # of point particles in rigid body and in temperature group
   // 1 = # of finite-size particles in rigid body and in temperature group
@@ -1545,7 +1538,6 @@ void FixRigidSmall::setup_bodies()
   reset_atom2body();
 
   // compute mass & center-of-mass of each rigid body
-  // error if image flag is not 0 in a non-periodic dim
 
   double **x = atom->x;
   tagint *image = atom->image;
@@ -2084,7 +2076,10 @@ int FixRigidSmall::unpack_exchange(int nlocal, double *buf)
 
   // atom not in a rigid body
 
-  if (!bodytag[nlocal]) return m;
+  if (!bodytag[nlocal]) {
+    bodyown[nlocal] = -1;
+    return m;
+  }
 
   // atom does not own its rigid body
 

src/RIGID/fix_rigid_small.h

@@ -55,6 +55,7 @@ class FixRigidSmall : public Fix {
   int pack_reverse_comm(int, int, double *);
   void unpack_reverse_comm(int, int *, double *);
 
+  void setup_pre_neighbor();
   void pre_neighbor();
   int dof(int);
   void deform(int);

src/modify.cpp

@@ -158,10 +158,10 @@ void Modify::init()
   list_init(MIN_ENERGY,n_min_energy,list_min_energy);
 
   // init each fix
-  // needs to come before compute init
+  // not sure if now needs to come before compute init
-  // this is b/c some computes call fix->dof()
+  // used to b/c temperature computes called fix->dof() in their init,
-  // FixRigid::dof() depends on its own init having been called
+  // and fix rigid required its own init before its dof() could be called,
-  // NOTE: 2/13, this may no longer be needed b/c computes do dof in setup()
+  // but computes now do their DOF in setup()
 
   for (i = 0; i < nfix; i++) fix[i]->init();
 
@@ -228,8 +228,9 @@ void Modify::init()
 
 void Modify::setup(int vflag)
 {
-  // invoke computes before fixes
+  // setup each compute
-  // this is b/c NH fixes need temperature compute DOF
+  // needs to come before fix setup
+  // this is b/c NH fixes need use DOF of temperature computes
 
   for (int i = 0; i < ncompute; i++) compute[i]->setup();