In-memory Finch-ExaCA coupling with multiple Finch simulations

bin/run.cpp

@@ -45,14 +45,104 @@ int main(int argc, char *argv[]) {
             std::string input_file = argv[1];
             // Read input file
             Inputs inputs(id, input_file);
+            std::string simulation_type = inputs.simulation_type;
 
             // Setup local and global grids, decomposing domain (needed to construct temperature)
             Grid grid(inputs.simulation_type, id, np, inputs.domain.number_of_layers, inputs.domain, inputs.substrate,
                       inputs.temperature);
             // Temperature fields characterized by data in this structure
             Temperature<memory_space> temperature(grid, inputs.temperature, inputs.print.store_solidification_start);
 
-            runExaCA(id, np, inputs, timers, grid, temperature);
+            // Material response function
+            InterfacialResponseFunction irf(inputs.domain.deltat, grid.deltax, inputs.irf);
+
+            // Read temperature data if necessary
+            if (simulation_type == "FromFile")
+                temperature.readTemperatureData(id, grid, 0);
+            // Initialize the temperature fields for the simulation type of interest
+            if ((simulation_type == "Directional") || (simulation_type == "SingleGrain"))
+                temperature.initialize(id, simulation_type, grid, inputs.domain.deltat);
+            else if (simulation_type == "Spot")
+                temperature.initialize(id, grid, irf.freezingRange(), inputs.domain.deltat, inputs.domain.spot_radius);
+            else if ((simulation_type == "FromFile") || (simulation_type == "FromFinch"))
+                temperature.initialize(0, id, grid, irf.freezingRange(), inputs.domain.deltat, simulation_type);
+            MPI_Barrier(MPI_COMM_WORLD);
+
+            // Initialize grain orientations
+            Orientation<memory_space> orientation(id, inputs.grain_orientation_file, false);
+            MPI_Barrier(MPI_COMM_WORLD);
+
+            // Initialize cell types, grain IDs, and layer IDs
+            CellData<memory_space> celldata(grid, inputs.substrate, inputs.print.store_melt_pool_edge);
+            if (simulation_type == "Directional")
+                celldata.initSubstrate(id, grid, inputs.rng_seed);
+            else if (simulation_type == "SingleGrain")
+                celldata.initSubstrate(id, grid);
+            else
+                celldata.initSubstrate(id, grid, inputs.rng_seed, temperature.number_of_solidification_events);
+            MPI_Barrier(MPI_COMM_WORLD);
+
+            // Variables characterizing the active cell region within each rank's grid, including buffers for ghost node
+            // data (fixed size) and the steering vector/steering vector size on host/device
+            Interface<memory_space> interface(id, grid.domain_size, inputs.substrate.init_oct_size);
+            MPI_Barrier(MPI_COMM_WORLD);
+
+            // Nucleation data structure, containing views of nuclei locations, time steps, and ids, and nucleation
+            // event counters - initialized with an estimate on the number of nuclei in the layer Without knowing
+            // estimated_nuclei_this_rank_this_layer yet, initialize nucleation data structures to estimated sizes,
+            // resize inside of placeNuclei when the number of nuclei per rank is known
+            int estimated_nuclei_this_rank_this_layer =
+                inputs.nucleation.n_max * pow(grid.deltax, 3) * grid.domain_size;
+            Nucleation<memory_space> nucleation(estimated_nuclei_this_rank_this_layer, inputs.nucleation);
+            // Fill in nucleation data structures, and assign nucleation undercooling values to potential nucleation
+            // events Potential nucleation grains are only associated with liquid cells in layer 0 - they will be
+            // initialized for each successive layer when layer 0 is complete
+            nucleation.placeNuclei(temperature, inputs.rng_seed, 0, grid, id);
+
+            // Initialize printing struct from inputs
+            Print print(grid, np, inputs.print);
+
+            // End of initialization
+            timers.stopInit();
+            MPI_Barrier(MPI_COMM_WORLD);
+
+            int cycle = 0;
+            timers.startRun();
+
+            // Run ExaCA to model solidification of each layer
+            for (int layernumber = 0; layernumber < grid.number_of_layers; layernumber++) {
+                timers.startLayer();
+                runExaCALayer(id, np, layernumber, cycle, inputs, timers, grid, temperature, irf, orientation, celldata,
+                              interface, nucleation, print, simulation_type);
+
+                if (layernumber != grid.number_of_layers - 1) {
+                    // Initialize new temperature field data for layer "layernumber + 1"
+                    // TODO: reorganize these temperature functions calls into a temperature.init_next_layer as done
+                    // with the substrate If the next layer's temperature data isn't already stored, it should be read
+                    if ((simulation_type == "FromFile") && (inputs.temperature.layerwise_temp_read))
+                        temperature.readTemperatureData(id, grid, layernumber + 1);
+                    MPI_Barrier(MPI_COMM_WORLD);
+                    // Initialize next layer's temperature data
+                    temperature.initialize(layernumber + 1, id, grid, irf.freezingRange(), inputs.domain.deltat,
+                                           simulation_type);
+                    // Reset solidification event counter of all cells to zeros for the next layer, resizing to number
+                    // of cells associated with the next layer, and get the subview for undercooling
+                    temperature.resetLayerEventsUndercooling(grid);
+
+                    // Initialize next layer of the simulation
+                    initExaCALayer(id, layernumber, cycle, inputs, grid, temperature, celldata, interface, nucleation);
+                    timers.stopLayer(layernumber);
+                }
+                else {
+                    MPI_Barrier(MPI_COMM_WORLD);
+                    timers.stopLayer();
+                }
+            }
+            timers.stopRun();
+            MPI_Barrier(MPI_COMM_WORLD);
+
+            // Print ExaCA end-of-run data
+            finalizeExaCA(id, np, cycle, inputs, timers, grid, temperature, orientation, celldata, interface, print);
         }
     }
     // Finalize Kokkos