Add a CLI flag for unbalanced system

src/inputCL.cpp

@@ -116,6 +116,8 @@ void InputCL::read_args( int argc, char *argv[] )
                  "                                (N = positive integer)\n",
                  "                                (PATH = location of ",
                  "directory)\n" );
+            log( std::cout, "  --unbalanced : "
+                            "create a vacuum for an unbalanced system\n" );
         }
 
         // Read Lammps input deck
@@ -233,6 +235,11 @@ void InputCL::read_args( int argc, char *argv[] )
             i += 3;
         }
 
+        else if ( ( strcmp( argv[i], "--unbalanced" ) == 0 ) )
+        {
+            unbalanced = true;
+        }
+
         else if ( ( strstr( argv[i], "--kokkos-" ) == NULL ) )
         {
             log_err( std::cout, "Unknown command line argument: ", argv[i] );

src/inputCL.h

@@ -63,6 +63,7 @@ class InputCL
     int layout_type;
     int nnp_layout_type;
     int device_type;
+    bool unbalanced = false;
 
     int dumpbinary_rate, correctness_rate;
     bool dumpbinaryflag, correctnessflag;

src/inputFile_impl.h

@@ -556,10 +556,13 @@ void InputFile<t_System>::create_lattice( Comm<t_System> *comm )
     T_X_FLOAT max_z = lattice_constant * lattice_nz;
     std::array<T_X_FLOAT, 3> global_low = { 0.0, 0.0, 0.0 };
     std::array<T_X_FLOAT, 3> global_high = { max_x, max_y, max_z };
-    // Uncomment the following to create a vacuum for an unbalanced system.
-    // global_high[0] *= 2;
-    // global_high[1] *= 2;
-    // global_high[2] *= 2;
+    if ( commandline.unbalanced )
+    {
+        // Create a vacuum for an unbalanced system.
+        global_high[0] *= 2;
+        global_high[1] *= 2;
+        global_high[2] *= 2;
+    }
     system->create_domain( global_low, global_high, comm_ghost_cutoff );
     s = *system;