git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10300 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/domain.cpp

@@ -108,13 +108,20 @@ Domain::~Domain()
 
 void Domain::init()
 {
-  // set box_change if box dimensions/shape ever changes
-  // due to shrink-wrapping, fixes that change volume (npt, vol/rescale, etc)
+  // set box_change flags if box size/shape/sub-domains ever change
+  // due to shrink-wrapping or fixes that change box size/shape/sub-domains
+
+  box_change_size = box_change_shape = box_change_domain = 0;
+
+  if (nonperiodic == 2) box_change_size = 1;
+  for (int i = 0; i < modify->nfix; i++) {
+    if (modify->fix[i]->box_change_size) box_change_size = 1;
+    if (modify->fix[i]->box_change_shape) box_change_shape = 1;
+    if (modify->fix[i]->box_change_domain) box_change_domain = 1;
+  }
 
   box_change = 0;
-  if (nonperiodic == 2) box_change = 1;
-  for (int i = 0; i < modify->nfix; i++)
-    if (modify->fix[i]->box_change) box_change = 1;
+  if (box_change_size || box_change_shape || box_change_domain) box_change = 1;
 
   // check for fix deform
 

src/domain.h

@@ -75,7 +75,11 @@ class Domain : protected Pointers {
   double h[6],h_inv[6];                  // shape matrix in Voigt notation
   double h_rate[6],h_ratelo[3];          // rate of box size/shape change
 
-  int box_change;                 // 1 if box bounds ever change, 0 if fixed
+  int box_change;                // 1 if any of next 3 flags are set, else 0
+  int box_change_size;           // 1 if box size changes, 0 if not
+  int box_change_shape;          // 1 if box shape changes, 0 if not
+  int box_change_domain;         // 1 if proc sub-domains change, 0 if not
+
   int deform_flag;                // 1 if fix deform exist, else 0
   int deform_vremap;              // 1 if fix deform remaps v, else 0
   int deform_groupbit;            // atom group to perform v remap for

src/fix.cpp

@@ -49,9 +49,7 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   restart_global = 0;
   restart_peratom = 0;
   force_reneighbor = 0;
-  box_change = 0;
-  box_change_size = 0;
-  box_change_shape = 0;
+  box_change_size = box_change_shape = box_change_domain = 0;
   thermo_energy = 0;
   rigid_flag = 0;
   virial_flag = 0;

src/fix.h

@@ -26,9 +26,11 @@ class Fix : protected Pointers {
   int restart_global;            // 1 if Fix saves global state, 0 if not
   int restart_peratom;           // 1 if Fix saves peratom state, 0 if not
   int force_reneighbor;          // 1 if Fix forces reneighboring, 0 if not
-  int box_change;                // 1 if Fix changes box, 0 if not
+
   int box_change_size;           // 1 if Fix changes box size, 0 if not
   int box_change_shape;          // 1 if Fix changes box shape, 0 if not
+  int box_change_domain;         // 1 if Fix changes proc sub-domains, 0 if not
+
   bigint next_reneighbor;        // next timestep to force a reneighboring
   int thermo_energy;             // 1 if fix_modify enabled ThEng, 0 if not
   int nevery;                    // how often to call an end_of_step fix

src/fix_ave_spatial.cpp

@@ -75,7 +75,8 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
     else if (strcmp(arg[iarg+1],"center") == 0) originflag[ndim] = CENTER;
     else if (strcmp(arg[iarg+1],"upper") == 0) originflag[ndim] = UPPER;
     else originflag[ndim] = COORD;
-    if (originflag[ndim] == COORD) origin[ndim] = force->numeric(FLERR,arg[iarg+1]);
+    if (originflag[ndim] == COORD) 
+      origin[ndim] = force->numeric(FLERR,arg[iarg+1]);
 
     delta[ndim] = force->numeric(FLERR,arg[iarg+2]);
     ndim++;
@@ -441,8 +442,9 @@ void FixAveSpatial::init()
   // # of bins cannot vary for ave = RUNNING or WINDOW
 
   if (ave == RUNNING || ave == WINDOW) {
-    if (scaleflag != REDUCED && domain->box_change)
-      error->all(FLERR,"Fix ave/spatial settings invalid with changing box");
+    if (scaleflag != REDUCED && domain->box_change_size)
+      error->all(FLERR,
+                 "Fix ave/spatial settings invalid with changing box size");
   }
 
   // set indices and check validity of all computes,fixes,variables

src/fix_balance.cpp

@@ -34,7 +34,7 @@ FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) :
 {
   if (narg < 7) error->all(FLERR,"Illegal fix balance command");
 
-  box_change = 1;
+  box_change_domain = 1;
   scalar_flag = 1;
   extscalar = 0;
   vector_flag = 1;

src/fix_box_relax.cpp

@@ -48,7 +48,6 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   extscalar = 1;
   global_freq = 1;
-  box_change = 1;
   no_change_box = 1;
 
   // default values

src/fix_deform.cpp

@@ -50,7 +50,6 @@ FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
   if (narg < 4) error->all(FLERR,"Illegal fix deform command");
 
-  box_change = 1;
   no_change_box = 1;
 
   nevery = force->inumeric(FLERR,arg[3]);

src/fix_nh.cpp

@@ -427,7 +427,6 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
     if (p_flag[i]) pstat_flag = 1;
 
   if (pstat_flag) {
-    box_change = 1;
     if (p_flag[0] || p_flag[1] || p_flag[2]) box_change_size = 1;
     if (p_flag[3] || p_flag[4] || p_flag[5]) box_change_shape = 1;
     no_change_box = 1;

src/fix_press_berendsen.cpp

@@ -41,7 +41,6 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) :
 {
   if (narg < 5) error->all(FLERR,"Illegal fix press/berendsen command");
 
-  box_change = 1;
   box_change_size = 1;
 
   // Berendsen barostat applied every step

src/fix_viscosity.cpp

@@ -73,7 +73,8 @@ FixViscosity::FixViscosity(LAMMPS *lmp, int narg, char **arg) :
     if (strcmp(arg[iarg],"swap") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix viscosity command");
       nswap = force->inumeric(FLERR,arg[iarg+1]);
-      if (nswap <= 0) error->all(FLERR,"Fix viscosity swap value must be positive");
+      if (nswap <= 0) 
+        error->all(FLERR,"Fix viscosity swap value must be positive");
       iarg += 2;
     } else if (strcmp(arg[iarg],"vtarget") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix viscosity command");