| 39 |  | * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010). | 
| 40 |  | * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). | 
| 41 |  | */ | 
| 42 | – |  | 
| 42 |  |  | 
| 43 | + | #ifdef IS_MPI | 
| 44 | + | #include <mpi.h> | 
| 45 | + | #endif | 
| 46 | + |  | 
| 47 |  | #include <sys/types.h> | 
| 48 |  | #include <sys/stat.h> | 
| 49 |  |  | 
| 62 |  | #include "utils/StringTokenizer.hpp" | 
| 63 |  | #include "restraints/ObjectRestraint.hpp" | 
| 64 |  | #include "restraints/MolecularRestraint.hpp" | 
| 62 | – |  | 
| 63 | – | #ifdef IS_MPI | 
| 64 | – |  | 
| 65 | – | #include <mpi.h> | 
| 66 | – | #endif | 
| 65 |  |  | 
| 66 |  | namespace OpenMD { | 
| 67 |  |  | 
| 95 |  |  | 
| 96 |  | #ifdef IS_MPI | 
| 97 |  | } | 
| 98 | < | MPI::COMM_WORLD.Bcast(&framePos_, 1, MPI::INT, 0); | 
| 98 | > | MPI_Bcast(&framePos_, 1, MPI_INT, 0, MPI_COMM_WORLD); | 
| 99 |  | #endif // is_mpi | 
| 100 |  | } | 
| 101 |  |  | 
| 130 |  | } | 
| 131 |  |  | 
| 132 |  | int sendBufferSize = sendBuffer.size(); | 
| 133 | < | MPI::COMM_WORLD.Bcast(&sendBufferSize, 1, MPI::INT, masterNode); | 
| 134 | < | MPI::COMM_WORLD.Bcast((void *)sendBuffer.c_str(), sendBufferSize, | 
| 135 | < | MPI::CHAR, masterNode); | 
| 133 | > | MPI_Bcast(&sendBufferSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD); | 
| 134 | > | MPI_Bcast((void *)sendBuffer.c_str(), sendBufferSize, | 
| 135 | > | MPI_CHAR, masterNode, MPI_COMM_WORLD); | 
| 136 |  |  | 
| 137 |  | sstream.str(sendBuffer); | 
| 138 |  | } else { | 
| 139 |  | int sendBufferSize; | 
| 140 | < | MPI::COMM_WORLD.Bcast(&sendBufferSize, 1, MPI::INT, masterNode); | 
| 140 | > | MPI_Bcast(&sendBufferSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD); | 
| 141 |  | char * recvBuffer = new char[sendBufferSize+1]; | 
| 142 |  | assert(recvBuffer); | 
| 143 |  | recvBuffer[sendBufferSize] = '\0'; | 
| 144 | < | MPI::COMM_WORLD.Bcast(recvBuffer, sendBufferSize, MPI::CHAR, masterNode); | 
| 144 | > | MPI_Bcast(recvBuffer, sendBufferSize, MPI_CHAR, masterNode, | 
| 145 | > | MPI_COMM_WORLD); | 
| 146 |  | sstream.str(recvBuffer); | 
| 147 |  | delete [] recvBuffer; | 
| 148 |  | } |