git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11887 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute.cpp

@@ -68,6 +68,7 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   timeflag = 0;
   comm_forward = comm_reverse = 0;
+  dynamic_group_allow = 1;
   cudable = 0;
 
   invoked_scalar = invoked_vector = invoked_array = -1;

src/compute.h

@@ -20,7 +20,6 @@ namespace LAMMPS_NS {
 
 class Compute : protected Pointers {
  public:
-
   char *id,*style;
   int igroup,groupbit;
 
@@ -75,13 +74,14 @@ class Compute : protected Pointers {
 
   double dof;         // degrees-of-freedom for temperature
 
-  int comm_forward;   // size of forward communication (0 if none)
-  int comm_reverse;   // size of reverse communication (0 if none)
+  int comm_forward;         // size of forward communication (0 if none)
+  int comm_reverse;         // size of reverse communication (0 if none)
+  int dynamic_group_allow;  // 1 if can be used with dynamic group, else 0
 
   unsigned int datamask;
   unsigned int datamask_ext;
 
-  int cudable;        // 1 if compute is CUDA-enabled
+  int cudable;              // 1 if compute is CUDA-enabled
 
   Compute(class LAMMPS *, int, char **);
   virtual ~Compute();

src/fix.cpp

@@ -58,6 +58,7 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   create_attribute = 0;
   restart_pbc = 0;
   wd_header = wd_section = 0;
+  dynamic_group_allow = 0;
   cudable_comm = 0;
 
   scalar_flag = vector_flag = array_flag = 0;

src/fix.h

@@ -46,6 +46,7 @@ class Fix : protected Pointers {
                                  //      so write_restart must remap to PBC
   int wd_header;                 // # of header values fix writes to data file
   int wd_section;                // # of sections fix writes to data file
+  int dynamic_group_allow;       // 1 if can be used with dynamic group, else 0
   int cudable_comm;              // 1 if fix has CUDA-enabled communication
 
   int scalar_flag;               // 0/1 if compute_scalar() function exists

src/group.cpp

@@ -500,8 +500,8 @@ void Group::assign(int narg, char **arg)
 
   if (me == 0) {
     if (dynamic[igroup]) {
-      if (screen) fprintf(screen,"dynamic group %s\n",names[igroup]);
-      if (logfile) fprintf(logfile,"dynamic group %s\n",names[igroup]);
+      if (screen) fprintf(screen,"dynamic group %s defined\n",names[igroup]);
+      if (logfile) fprintf(logfile,"dynamic group %s defined\n",names[igroup]);
     } else {
       if (screen) 
         fprintf(screen,"%.15g atoms in group %s\n",all,names[igroup]);

src/modify.cpp

@@ -217,6 +217,23 @@ void Modify::init()
   }
   addstep_compute_all(update->ntimestep);
 
+  // error if any fix or compute is using a dynamic group when not allowed
+
+  for (i = 0; i < nfix; i++)
+    if (!fix[i]->dynamic_group_allow && group->dynamic[fix[i]->igroup]) {
+      char str[128];
+      sprintf(str,"Fix %s does not allow use of dynamic group",fix[i]->id);
+      error->all(FLERR,str);
+    }
+
+  for (i = 0; i < ncompute; i++)
+    if (!compute[i]->dynamic_group_allow && 
+        group->dynamic[compute[i]->igroup]) {
+      char str[128];
+      sprintf(str,"Compute %s does not allow use of dynamic group",fix[i]->id);
+      error->all(FLERR,str);
+    }
+
   // warn if any particle is time integrated more than once
 
   int nlocal = atom->nlocal;