| 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 |
|
*/ |
| 75 |
|
if (worldRank == 0) { |
| 76 |
|
#endif |
| 77 |
|
|
| 78 |
< |
inFile_ = new std::ifstream(filename_.c_str()); |
| 78 |
> |
inFile_ = new std::ifstream(filename_.c_str(), |
| 79 |
> |
ifstream::in | ifstream::binary); |
| 80 |
|
|
| 81 |
|
if (inFile_->fail()) { |
| 82 |
|
sprintf(painCave.errMsg, |
| 141 |
|
prevPos = currPos; |
| 142 |
|
bool foundOpenSnapshotTag = false; |
| 143 |
|
bool foundClosedSnapshotTag = false; |
| 144 |
< |
bool foundOpenSiteDataTag = false; |
| 144 |
> |
|
| 145 |
|
while(inFile_->getline(buffer, bufferSize)) { |
| 146 |
|
++lineNo; |
| 147 |
|
|
| 202 |
|
#ifdef IS_MPI |
| 203 |
|
} |
| 204 |
|
|
| 205 |
< |
MPI_Bcast(&nframes_, 1, MPI_INT, 0, MPI_COMM_WORLD); |
| 205 |
> |
MPI::COMM_WORLD.Bcast(&nframes_, 1, MPI::INT, 0); |
| 206 |
|
|
| 207 |
|
#endif // is_mpi |
| 208 |
|
|
| 288 |
|
} |
| 289 |
|
|
| 290 |
|
int sendBufferSize = sendBuffer.size(); |
| 291 |
< |
MPI_Bcast(&sendBufferSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD); |
| 292 |
< |
MPI_Bcast((void *)sendBuffer.c_str(), sendBufferSize, MPI_CHAR, masterNode, MPI_COMM_WORLD); |
| 291 |
> |
MPI::COMM_WORLD.Bcast(&sendBufferSize, 1, MPI::INT, masterNode); |
| 292 |
> |
MPI::COMM_WORLD.Bcast((void *)sendBuffer.c_str(), sendBufferSize, |
| 293 |
> |
MPI::CHAR, masterNode); |
| 294 |
|
|
| 295 |
|
sstream.str(sendBuffer); |
| 296 |
|
} else { |
| 297 |
|
int sendBufferSize; |
| 298 |
< |
MPI_Bcast(&sendBufferSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD); |
| 298 |
> |
MPI::COMM_WORLD.Bcast(&sendBufferSize, 1, MPI::INT, masterNode); |
| 299 |
|
char * recvBuffer = new char[sendBufferSize+1]; |
| 300 |
|
assert(recvBuffer); |
| 301 |
|
recvBuffer[sendBufferSize] = '\0'; |
| 302 |
< |
MPI_Bcast(recvBuffer, sendBufferSize, MPI_CHAR, masterNode, MPI_COMM_WORLD); |
| 302 |
> |
MPI::COMM_WORLD.Bcast(recvBuffer, sendBufferSize, MPI::CHAR, masterNode); |
| 303 |
|
sstream.str(recvBuffer); |
| 304 |
|
delete [] recvBuffer; |
| 305 |
|
} |