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 |
|
} |