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 |
|
|
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 { |
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 |
|
|
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 |
|
} |
520 |
|
|
521 |
|
} |
522 |
|
} |
523 |
– |
|
523 |
|
} |
524 |
|
|
525 |
|
|
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 |
|
/** |