35 |
|
* |
36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
|
*/ |
97 |
|
|
98 |
|
#ifdef IS_MPI |
99 |
|
} |
100 |
< |
MPI_Bcast(&framePos_, 1, MPI_INT, 0, MPI_COMM_WORLD); |
100 |
> |
MPI::COMM_WORLD.Bcast(&framePos_, 1, MPI::INT, 0); |
101 |
|
#endif // is_mpi |
102 |
|
} |
103 |
|
|
132 |
|
} |
133 |
|
|
134 |
|
int sendBufferSize = sendBuffer.size(); |
135 |
< |
MPI_Bcast(&sendBufferSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD); |
136 |
< |
MPI_Bcast((void *)sendBuffer.c_str(), sendBufferSize, MPI_CHAR, masterNode, MPI_COMM_WORLD); |
135 |
> |
MPI::COMM_WORLD.Bcast(&sendBufferSize, 1, MPI::INT, masterNode); |
136 |
> |
MPI::COMM_WORLD.Bcast((void *)sendBuffer.c_str(), sendBufferSize, |
137 |
> |
MPI::CHAR, masterNode); |
138 |
|
|
139 |
|
sstream.str(sendBuffer); |
140 |
|
} else { |
141 |
|
int sendBufferSize; |
142 |
< |
MPI_Bcast(&sendBufferSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD); |
142 |
> |
MPI::COMM_WORLD.Bcast(&sendBufferSize, 1, MPI::INT, masterNode); |
143 |
|
char * recvBuffer = new char[sendBufferSize+1]; |
144 |
|
assert(recvBuffer); |
145 |
|
recvBuffer[sendBufferSize] = '\0'; |
146 |
< |
MPI_Bcast(recvBuffer, sendBufferSize, MPI_CHAR, masterNode, MPI_COMM_WORLD); |
146 |
> |
MPI::COMM_WORLD.Bcast(recvBuffer, sendBufferSize, MPI::CHAR, masterNode); |
147 |
|
sstream.str(recvBuffer); |
148 |
|
delete [] recvBuffer; |
149 |
|
} |