# | Line 43 | Line 43 | |
---|---|---|
43 | #define _LARGEFILE_SOURCE64 | |
44 | #define _FILE_OFFSET_BITS 64 | |
45 | ||
46 | + | #ifdef IS_MPI |
47 | + | #include <mpi.h> |
48 | + | #endif |
49 | + | |
50 | #include <sys/types.h> | |
51 | #include <sys/stat.h> | |
52 | ||
# | Line 59 | Line 63 | |
63 | #include "utils/MemoryUtils.hpp" | |
64 | #include "utils/StringTokenizer.hpp" | |
65 | #include "brains/Thermo.hpp" | |
62 | – | |
63 | – | #ifdef IS_MPI |
64 | – | #include <mpi.h> |
65 | – | #endif |
66 | ||
67 | ||
68 | namespace OpenMD { | |
# | Line 203 | Line 203 | namespace OpenMD { | |
203 | #ifdef IS_MPI | |
204 | } | |
205 | ||
206 | < | MPI::COMM_WORLD.Bcast(&nframes_, 1, MPI::INT, 0); |
206 | > | MPI_Bcast(&nframes_, 1, MPI_INT, 0, MPI_COMM_WORLD); |
207 | ||
208 | #endif // is_mpi | |
209 | ||
# | Line 289 | Line 289 | namespace OpenMD { | |
289 | } | |
290 | ||
291 | int sendBufferSize = sendBuffer.size(); | |
292 | < | MPI::COMM_WORLD.Bcast(&sendBufferSize, 1, MPI::INT, masterNode); |
293 | < | MPI::COMM_WORLD.Bcast((void *)sendBuffer.c_str(), sendBufferSize, |
294 | < | MPI::CHAR, masterNode); |
292 | > | MPI_Bcast(&sendBufferSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD); |
293 | > | MPI_Bcast((void *)sendBuffer.c_str(), sendBufferSize, |
294 | > | MPI_CHAR, masterNode, MPI_COMM_WORLD); |
295 | ||
296 | sstream.str(sendBuffer); | |
297 | } else { | |
298 | int sendBufferSize; | |
299 | < | MPI::COMM_WORLD.Bcast(&sendBufferSize, 1, MPI::INT, masterNode); |
299 | > | MPI_Bcast(&sendBufferSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD); |
300 | char * recvBuffer = new char[sendBufferSize+1]; | |
301 | assert(recvBuffer); | |
302 | recvBuffer[sendBufferSize] = '\0'; | |
303 | < | MPI::COMM_WORLD.Bcast(recvBuffer, sendBufferSize, MPI::CHAR, masterNode); |
303 | > | MPI_Bcast(recvBuffer, sendBufferSize, MPI_CHAR, masterNode, MPI_COMM_WORLD); |
304 | sstream.str(recvBuffer); | |
305 | delete [] recvBuffer; | |
306 | } | |
# | Line 520 | Line 520 | namespace OpenMD { | |
520 | ||
521 | } | |
522 | } | |
523 | – | |
523 | } | |
524 | ||
525 | ||
# | Line 560 | Line 559 | namespace OpenMD { | |
559 | if (i >> siteIndex) { | |
560 | // chew up this token and parse as an int: | |
561 | siteIndex = tokenizer.nextTokenAsInt(); | |
562 | < | RigidBody* rb = static_cast<RigidBody*>(sd); |
563 | < | sd = rb->getAtoms()[siteIndex]; |
562 | > | |
563 | > | if (sd->isRigidBody()) { |
564 | > | RigidBody* rb = static_cast<RigidBody*>(sd); |
565 | > | sd = rb->getAtoms()[siteIndex]; |
566 | > | } |
567 | } | |
568 | ||
569 | /** |
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