git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12284 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/KSPACE/msm.cpp

@@ -1428,6 +1428,9 @@ void MSM::particle_map()
 
   int flag = 0;
 
+  if (!isfinite(boxlo[0]) || !isfinite(boxlo[1]) || !isfinite(boxlo[2]))
+    error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
+
   for (int i = 0; i < nlocal; i++) {
 
     // (nx,ny,nz) = global coords of grid pt to "lower left" of charge

src/KSPACE/msm_cg.cpp

@@ -309,6 +309,9 @@ void MSMCG::particle_map()
   int flag = 0;
   int i;
 
+  if (!isfinite(boxlo[0]) || !isfinite(boxlo[1]) || !isfinite(boxlo[2]))
+    error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
+
   for (int j = 0; j < num_charged; j++) {
     i = is_charged[j];
 

src/KSPACE/pppm.cpp

@@ -1875,6 +1875,10 @@ void PPPM::particle_map()
   int nlocal = atom->nlocal;
 
   int flag = 0;
+
+  if (!isfinite(boxlo[0]) || !isfinite(boxlo[1]) || !isfinite(boxlo[2]))
+    error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
+
   for (int i = 0; i < nlocal; i++) {
 
     // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
@@ -1893,8 +1897,9 @@ void PPPM::particle_map()
 
     if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
         ny+nlower < nylo_out || ny+nupper > nyhi_out ||
-        nz+nlower < nzlo_out || nz+nupper > nzhi_out)
+        nz+nlower < nzlo_out || nz+nupper > nzhi_out) {
       flag = 1;
+    }
   }
 
   if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM");

src/KSPACE/pppm_cg.cpp

@@ -282,6 +282,9 @@ void PPPMCG::particle_map()
 
   double **x = atom->x;
 
+  if (!isfinite(boxlo[0]) || !isfinite(boxlo[1]) || !isfinite(boxlo[2]))
+    error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
+
   int flag = 0;
   for (int j = 0; j < num_charged; j++) {
     int i = is_charged[j];

src/KSPACE/pppm_disp.cpp

@@ -4209,6 +4209,9 @@ void PPPMDisp::particle_map(double delx, double dely, double delz,
   double **x = atom->x;
   int nlocal = atom->nlocal;
 
+  if (!isfinite(boxlo[0]) || !isfinite(boxlo[1]) || !isfinite(boxlo[2]))
+    error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
+
   int flag = 0;
   for (int i = 0; i < nlocal; i++) {
     

src/KSPACE/pppm_disp_tip4p.cpp

@@ -78,6 +78,9 @@ void PPPMDispTIP4P::particle_map_c(double delx, double dely, double delz,
   double **x = atom->x;
   int nlocal = atom->nlocal;
 
+  if (!isfinite(boxlo[0]) || !isfinite(boxlo[1]) || !isfinite(boxlo[2]))
+    error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
+
   int flag = 0;
   for (int i = 0; i < nlocal; i++) {
     if (type[i] == typeO) {

src/KSPACE/pppm_stagger.cpp

@@ -679,6 +679,9 @@ void PPPMStagger::particle_map()
   double **x = atom->x;
   int nlocal = atom->nlocal;
 
+  if (!isfinite(boxlo[0]) || !isfinite(boxlo[1]) || !isfinite(boxlo[2]))
+    error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
+
   int flag = 0;
   for (int i = 0; i < nlocal; i++) {
 

src/KSPACE/pppm_tip4p.cpp

@@ -73,6 +73,9 @@ void PPPMTIP4P::particle_map()
   double **x = atom->x;
   int nlocal = atom->nlocal;
 
+  if (!isfinite(boxlo[0]) || !isfinite(boxlo[1]) || !isfinite(boxlo[2]))
+    error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
+
   int flag = 0;
   for (int i = 0; i < nlocal; i++) {
     if (type[i] == typeO) {

src/USER-OMP/msm_cg_omp.cpp

@@ -324,6 +324,9 @@ void MSMCGOMP::particle_map()
   int flag = 0;
   int i;
 
+  if (!isfinite(boxlo[0]) || !isfinite(boxlo[1]) || !isfinite(boxlo[2]))
+    error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
+
   // XXX: O(N). is it worth to add OpenMP here?
   for (int j = 0; j < num_charged; j++) {
     i = is_charged[j];

src/USER-OMP/pppm_disp_tip4p_omp.cpp

@@ -359,6 +359,9 @@ void PPPMDispTIP4POMP::particle_map_c(double dxinv, double dyinv,
   const int nyhi_out = nyhi_o;
   const int nzhi_out = nzhi_o;
 
+  if (!isfinite(boxlo[0]) || !isfinite(boxlo[1]) || !isfinite(boxlo[2]))
+    error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
+
   int i, flag = 0;
 #if defined(_OPENMP)
 #pragma omp parallel for private(i) default(none) reduction(+:flag) schedule(static)

src/USER-OMP/pppm_tip4p_omp.cpp

@@ -343,6 +343,9 @@ void PPPMTIP4POMP::particle_map()
   const double boxloz = boxlo[2];
   const int nlocal = atom->nlocal;
 
+  if (!isfinite(boxlo[0]) || !isfinite(boxlo[1]) || !isfinite(boxlo[2]))
+    error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
+
   int i, flag = 0;
 #if defined(_OPENMP)
 #pragma omp parallel for private(i) default(none) reduction(+:flag) schedule(static)