git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8952 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/KSPACE/pppm.cpp

@@ -300,7 +300,7 @@ void PPPM::init()
     order--;
   }
 
-  if (order == 0) error->all(FLERR,"PPPM order has been reduced to 0");
+  if (order == 1) error->all(FLERR,"PPPM order has been reduced to 1");
 
   // adjust g_ewald
 

src/KSPACE/pppm_disp.cpp

@@ -371,7 +371,6 @@ void PPPMDisp::init()
  
       set_grid();
 
-
       if (nx_pppm >= OFFSET || ny_pppm >= OFFSET || nz_pppm >= OFFSET)
       error->all(FLERR,"PPPMDisp Coulomb grid is too large");
 
@@ -396,7 +395,6 @@ void PPPMDisp::init()
       if (nzlo_ghost > nzhi_in-nzlo_in+1) flag = 1;
       if (nzhi_ghost > nzhi_in-nzlo_in+1) flag = 1;
 
-
       int flag_all;
       MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);
 
@@ -404,7 +402,8 @@ void PPPMDisp::init()
       order--;
     }
 
-    if (order == 0) error->all(FLERR,"Coulomb PPPMDisp order has been reduced to 0");
+    if (order == 1)
+      error->all(FLERR,"Coulomb PPPMDisp order has been reduced to 1");
 
     // adjust g_ewald
   

src/fix_balance.cpp

@@ -127,10 +127,8 @@ int FixBalance::setmask()
 
 void FixBalance::init()
 {
-  // don't allow PPPM for now
-
-  if (force->kspace && strstr(force->kspace_style,"pppm"))
-    error->all(FLERR,"Cannot yet use fix balance with PPPM");
+  if (force->kspace) kspace_flag = 1;
+  else kspace_flag = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -241,9 +239,9 @@ void FixBalance::rebalance()
   if (irregular->migrate_check()) irregular->migrate_atoms();
   if (domain->triclinic) domain->lamda2x(atom->nlocal);
 
-  // NOTE: still to be implemented
-  // check that new sub-domains are valid with KSpace constraints
-  // if (kspace_flag) force->kspace->check();
+  // invoke KSpace setup_grid() to adjust to new proc sub-domains
+
+  if (kspace_flag) force->kspace->setup_grid();
 
   // pending triggers pre_neighbor() to compute final imbalance factor
   // can only be done after atoms migrate in caller's comm->exchange()

src/kspace.cpp

@@ -39,6 +39,8 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   order = 5;
   gridflag = 0;
   gewaldflag = 0;
+  minorder = 2;
+  overlap_allowed = 1;
 
   order_6 = 5;
   gridflag_6 = 0;
@@ -315,6 +317,17 @@ void KSpace::modify_params(int narg, char **arg)
     } else if (strcmp(arg[iarg],"order/disp") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
       order_6 = atoi(arg[iarg+1]);
+    } else if (strcmp(arg[iarg],"minorder") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      minorder = atoi(arg[iarg+1]);
+      if (minorder < 2) error->all(FLERR,"Illegal kspace_modify command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"overlap") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
+      if (strcmp(arg[iarg+1],"yes") == 0) overlap_allowed = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) overlap_allowed = 0;
+      else error->all(FLERR,"Illegal kspace_modify command");
+      iarg += 2;
     } else if (strcmp(arg[iarg],"force") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
       accuracy_absolute = atof(arg[iarg+1]);

src/kspace.h

@@ -66,6 +66,7 @@ class KSpace : protected Pointers {
 
   virtual void init() = 0;
   virtual void setup() = 0;
+  virtual void setup_grid() {};
   virtual void compute(int, int) = 0;
   virtual void compute_group_group(int, int, int) {};
 
@@ -86,6 +87,7 @@ class KSpace : protected Pointers {
   int gridflag,gridflag_6;
   int gewaldflag,gewaldflag_6;
   int order,order_6;
+  int minorder,overlap_allowed;
   int differentiation_flag;
   int slabflag;
   int suffix_flag;                  // suffix compatibility flag