35 |
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* |
36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
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 |
|
*/ |
42 |
|
|
43 |
+ |
#ifdef IS_MPI |
44 |
+ |
#include <mpi.h> |
45 |
+ |
#endif |
46 |
|
|
47 |
|
#include <string> |
48 |
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#include <sstream> |
51 |
|
#include "io/RestWriter.hpp" |
52 |
|
#include "utils/simError.h" |
53 |
|
#include "brains/SnapshotManager.hpp" |
50 |
– |
#ifdef IS_MPI |
51 |
– |
#include <mpi.h> |
52 |
– |
#endif |
54 |
|
|
55 |
|
namespace OpenMD { |
56 |
|
RestWriter::RestWriter(SimInfo* info, const std::string& filename, |
78 |
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|
79 |
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|
80 |
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#ifdef IS_MPI |
81 |
< |
MPI_Status istatus; |
81 |
> |
MPI_Status* istatus; |
82 |
|
#endif |
83 |
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|
84 |
|
#ifndef IS_MPI |
149 |
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(*output_) << buffer; |
150 |
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|
151 |
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int nProc; |
152 |
< |
MPI_Comm_size(MPI_COMM_WORLD, &nProc); |
152 |
> |
MPI_Comm_size( MPI_COMM_WORLD, &nProc); |
153 |
> |
|
154 |
|
for (int i = 1; i < nProc; ++i) { |
155 |
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|
156 |
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// receive the length of the string buffer that was |
157 |
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// prepared by processor i |
158 |
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|
159 |
|
int recvLength; |
160 |
< |
MPI_Recv(&recvLength, 1, MPI_INT, i, 0, MPI_COMM_WORLD, &istatus); |
160 |
> |
MPI_Recv(&recvLength, 1, MPI_INT, i, 0, MPI_COMM_WORLD, istatus); |
161 |
|
char* recvBuffer = new char[recvLength]; |
162 |
|
if (recvBuffer == NULL) { |
163 |
|
} else { |
164 |
< |
MPI_Recv(recvBuffer, recvLength, MPI_CHAR, i, 0, MPI_COMM_WORLD, |
165 |
< |
&istatus); |
164 |
> |
MPI_Recv(recvBuffer, recvLength, MPI_CHAR, i, 0, MPI_COMM_WORLD, |
165 |
> |
istatus); |
166 |
|
(*output_) << recvBuffer; |
167 |
|
delete [] recvBuffer; |
168 |
|
} |
171 |
|
} else { |
172 |
|
int sendBufferLength = buffer.size() + 1; |
173 |
|
MPI_Send(&sendBufferLength, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD); |
174 |
< |
MPI_Send((void *)buffer.c_str(), sendBufferLength, MPI_CHAR, masterNode, |
175 |
< |
0, MPI_COMM_WORLD); |
174 |
> |
MPI_Send((void *)buffer.c_str(), sendBufferLength, MPI_CHAR, |
175 |
> |
masterNode, 0, MPI_COMM_WORLD); |
176 |
|
} |
177 |
|
|
178 |
|
#endif // is_mpi |
182 |
|
void RestWriter::writeRest(std::vector<std::map<int, Restraint::RealPair> > restInfo) { |
183 |
|
|
184 |
|
#ifdef IS_MPI |
185 |
< |
MPI_Status istatus; |
185 |
> |
MPI_Status* istatus; |
186 |
|
#endif |
187 |
|
|
188 |
|
#ifndef IS_MPI |
226 |
|
(*output_) << buffer; |
227 |
|
|
228 |
|
int nProc; |
229 |
< |
MPI_Comm_size(MPI_COMM_WORLD, &nProc); |
229 |
> |
MPI_Comm_size( MPI_COMM_WORLD, &nProc); |
230 |
|
for (int i = 1; i < nProc; ++i) { |
231 |
|
|
232 |
|
// receive the length of the string buffer that was |
233 |
|
// prepared by processor i |
234 |
|
|
235 |
|
int recvLength; |
236 |
< |
MPI_Recv(&recvLength, 1, MPI_INT, i, 0, MPI_COMM_WORLD, &istatus); |
236 |
> |
MPI_Recv(&recvLength, 1, MPI_INT, i, 0, MPI_COMM_WORLD, istatus); |
237 |
|
char* recvBuffer = new char[recvLength]; |
238 |
|
if (recvBuffer == NULL) { |
239 |
|
} else { |
240 |
< |
MPI_Recv(recvBuffer, recvLength, MPI_CHAR, i, 0, MPI_COMM_WORLD, |
241 |
< |
&istatus); |
240 |
> |
MPI_Recv(recvBuffer, recvLength, MPI_CHAR, i, 0, MPI_COMM_WORLD, |
241 |
> |
istatus); |
242 |
|
(*output_) << recvBuffer; |
243 |
|
|
244 |
|
delete [] recvBuffer; |
248 |
|
} else { |
249 |
|
int sendBufferLength = buffer.size() + 1; |
250 |
|
MPI_Send(&sendBufferLength, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD); |
251 |
< |
MPI_Send((void *)buffer.c_str(), sendBufferLength, MPI_CHAR, masterNode, |
252 |
< |
0, MPI_COMM_WORLD); |
251 |
> |
MPI_Send((void *)buffer.c_str(), sendBufferLength, |
252 |
> |
MPI_CHAR, masterNode, 0, MPI_COMM_WORLD); |
253 |
|
} |
254 |
|
#endif // is_mpi |
255 |
|
} |