| 4 |  | #include <cstring> | 
| 5 |  | #include <cmath> | 
| 6 |  | #include <mpi.h> | 
| 7 | – | #include <mpi++.h> | 
| 7 |  |  | 
| 8 |  | #include "mpiSimulation.hpp" | 
| 9 |  | #include "simError.h" | 
| 19 |  | entryPlug = the_entryPlug; | 
| 20 |  | mpiPlug = new mpiSimData; | 
| 21 |  |  | 
| 22 | < | mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size(); | 
| 22 | > | MPI_Comm_size(MPI_COMM_WORLD, &(mpiPlug->numberProcessors) ); | 
| 23 |  | mpiPlug->myNode = worldRank; | 
| 24 |  |  | 
| 25 |  | MolToProcMap = new int[entryPlug->n_mol]; | 
| 202 |  |  | 
| 203 |  | // Spray out this nonsense to all other processors: | 
| 204 |  |  | 
| 205 | < | MPI::COMM_WORLD.Bcast(MolToProcMap, mpiPlug->nMolGlobal, | 
| 206 | < | MPI_INT, 0); | 
| 205 | > | MPI_Bcast(MolToProcMap, mpiPlug->nMolGlobal, | 
| 206 | > | MPI_INT, 0, MPI_COMM_WORLD); | 
| 207 |  |  | 
| 208 | < | MPI::COMM_WORLD.Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal, | 
| 209 | < | MPI_INT, 0); | 
| 208 | > | MPI_Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal, | 
| 209 | > | MPI_INT, 0, MPI_COMM_WORLD); | 
| 210 |  |  | 
| 211 | < | MPI::COMM_WORLD.Bcast(MolComponentType, mpiPlug->nMolGlobal, | 
| 212 | < | MPI_INT, 0); | 
| 211 | > | MPI_Bcast(MolComponentType, mpiPlug->nMolGlobal, | 
| 212 | > | MPI_INT, 0, MPI_COMM_WORLD); | 
| 213 |  |  | 
| 214 | < | MPI::COMM_WORLD.Bcast(AtomsPerProc, mpiPlug->numberProcessors, | 
| 215 | < | MPI_INT, 0); | 
| 214 | > | MPI_Bcast(AtomsPerProc, mpiPlug->numberProcessors, | 
| 215 | > | MPI_INT, 0, MPI_COMM_WORLD); | 
| 216 |  | } else { | 
| 217 |  |  | 
| 218 |  | // Listen to your marching orders from processor 0: | 
| 219 |  |  | 
| 220 | < | MPI::COMM_WORLD.Bcast(MolToProcMap, mpiPlug->nMolGlobal, | 
| 221 | < | MPI_INT, 0); | 
| 220 | > | MPI_Bcast(MolToProcMap, mpiPlug->nMolGlobal, | 
| 221 | > | MPI_INT, 0, MPI_COMM_WORLD); | 
| 222 |  |  | 
| 223 | < | MPI::COMM_WORLD.Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal, | 
| 224 | < | MPI_INT, 0); | 
| 223 | > | MPI_Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal, | 
| 224 | > | MPI_INT, 0, MPI_COMM_WORLD); | 
| 225 |  |  | 
| 226 | < | MPI::COMM_WORLD.Bcast(MolComponentType, mpiPlug->nMolGlobal, | 
| 227 | < | MPI_INT, 0); | 
| 226 | > | MPI_Bcast(MolComponentType, mpiPlug->nMolGlobal, | 
| 227 | > | MPI_INT, 0, MPI_COMM_WORLD); | 
| 228 |  |  | 
| 229 | < | MPI::COMM_WORLD.Bcast(AtomsPerProc, mpiPlug->numberProcessors, | 
| 230 | < | MPI_INT, 0); | 
| 229 | > | MPI_Bcast(AtomsPerProc, mpiPlug->numberProcessors, | 
| 230 | > | MPI_INT, 0, MPI_COMM_WORLD); | 
| 231 |  |  | 
| 232 |  |  | 
| 233 |  | } | 
| 249 |  | } | 
| 250 |  | } | 
| 251 |  |  | 
| 252 | < | MPI::COMM_WORLD.Allreduce(&nmol_local,&nmol_global,1,MPI_INT,MPI_SUM); | 
| 253 | < | MPI::COMM_WORLD.Allreduce(&natoms_local,&natoms_global,1,MPI_INT,MPI_SUM); | 
| 252 | > | MPI_Allreduce(&nmol_local,&nmol_global,1,MPI_INT,MPI_SUM, | 
| 253 | > | MPI_COMM_WORLD); | 
| 254 | > | MPI_Allreduce(&natoms_local,&natoms_global,1,MPI_INT, | 
| 255 | > | MPI_SUM, MPI_COMM_WORLD); | 
| 256 |  |  | 
| 257 |  | if( nmol_global != entryPlug->n_mol ){ | 
| 258 |  | sprintf( painCave.errMsg, |