1 |
tim |
1739 |
#include "io/DumpWrite.hpp" |
2 |
|
|
#include "utils/simError.h" |
3 |
tim |
1727 |
|
4 |
|
|
#ifdef IS_MPI |
5 |
|
|
#include <mpi.h> |
6 |
|
|
#endif //is_mpi |
7 |
tim |
1739 |
namespace oopse { |
8 |
|
|
DumpWriter::DumpWriter(SimInfo* info, const std::string& filename) |
9 |
|
|
: info_(info), filename_(filename){ |
10 |
tim |
1727 |
#ifdef IS_MPI |
11 |
|
|
|
12 |
|
|
if (worldRank == 0) { |
13 |
|
|
#endif // is_mpi |
14 |
|
|
|
15 |
tim |
1739 |
dumpFile.open(filename_.c_str(), ios::out | ios::trunc); |
16 |
tim |
1727 |
|
17 |
|
|
if (!dumpFile) { |
18 |
|
|
sprintf(painCave.errMsg, "Could not open \"%s\" for dump output.\n", |
19 |
tim |
1739 |
info_->filename_.c_str()); |
20 |
tim |
1727 |
painCave.isFatal = 1; |
21 |
|
|
simError(); |
22 |
|
|
} |
23 |
|
|
|
24 |
|
|
#ifdef IS_MPI |
25 |
|
|
|
26 |
|
|
} |
27 |
|
|
|
28 |
|
|
sprintf(checkPointMsg, "Sucessfully opened output file for dumping.\n"); |
29 |
|
|
MPIcheckPoint(); |
30 |
|
|
|
31 |
|
|
#endif // is_mpi |
32 |
|
|
|
33 |
|
|
} |
34 |
|
|
|
35 |
|
|
DumpWriter::~DumpWriter() { |
36 |
|
|
|
37 |
|
|
#ifdef IS_MPI |
38 |
|
|
|
39 |
|
|
if (worldRank == 0) { |
40 |
|
|
#endif // is_mpi |
41 |
|
|
|
42 |
|
|
dumpFile.close(); |
43 |
|
|
|
44 |
|
|
#ifdef IS_MPI |
45 |
|
|
|
46 |
|
|
} |
47 |
|
|
|
48 |
|
|
#endif // is_mpi |
49 |
|
|
|
50 |
|
|
} |
51 |
|
|
|
52 |
tim |
1739 |
void writeCommentLine(Snapshot* s) { |
53 |
tim |
1727 |
|
54 |
tim |
1739 |
double currentTime; |
55 |
|
|
Mat3x3d hmat; |
56 |
|
|
double chi; |
57 |
|
|
double integralOfChiDt; |
58 |
|
|
Mat3x3d eta; |
59 |
|
|
|
60 |
|
|
currentTime = s->getTime(); |
61 |
|
|
hmat = s->getHmat(); |
62 |
|
|
chi = s->getChi(); |
63 |
|
|
integralOfChiDt = s->getIntegralOfChiDt(); |
64 |
|
|
eta = s->getEta(); |
65 |
|
|
|
66 |
|
|
os << currentTime << ";\t" |
67 |
|
|
<< hmat[0][0] << "\t" << hmat[1][0] << "\t" << hmat[2][0] << ";\t" |
68 |
|
|
<< hmat[0][1] << "\t" << hmat[1][1] << "\t" << hmat[2][1] << ";\t" |
69 |
|
|
<< hmat[0][2] << "\t" << hmat[1][2] << "\t" << hmat[2][2] << ";"; |
70 |
tim |
1727 |
|
71 |
tim |
1739 |
//write out additional parameters, such as chi and eta |
72 |
tim |
1727 |
|
73 |
tim |
1739 |
os << chi << "\t" << integralOfChiDt << "\t;" |
74 |
tim |
1727 |
|
75 |
tim |
1739 |
os << eta[0][0] << "\t" << eta[1][0] << "\t" << eta[2][0] << ";\t" |
76 |
|
|
<< eta[0][1] << "\t" << eta[1][1] << "\t" << eta[2][1] << ";\t" |
77 |
|
|
<< eta[0][2] << "\t" << eta[1][2] << "\t" << eta[2][2] << ";"; |
78 |
|
|
|
79 |
|
|
os << endl; |
80 |
tim |
1727 |
} |
81 |
|
|
|
82 |
tim |
1739 |
void DumpWriter::writeFrame(std::ostream& os) { |
83 |
|
|
const int BUFFERSIZE = 2000; |
84 |
|
|
const int MINIBUFFERSIZE = 100; |
85 |
tim |
1727 |
|
86 |
tim |
1739 |
char tempBuffer[BUFFERSIZE]; |
87 |
|
|
char writeLine[BUFFERSIZE]; |
88 |
tim |
1727 |
|
89 |
tim |
1739 |
Quat4d q; |
90 |
|
|
Vector3d ji; |
91 |
|
|
Vector3d pos; |
92 |
|
|
Vector3d vel; |
93 |
tim |
1727 |
|
94 |
tim |
1739 |
Molecule* mol; |
95 |
|
|
StuntDouble* integrableObject; |
96 |
|
|
typename SimInfo::MoleculeIterator mi; |
97 |
|
|
typename Molecule::IntegrableObjectIterator ii; |
98 |
|
|
|
99 |
|
|
int nTotObjects; |
100 |
|
|
nTotObjects = info_->getNGlobalIntegrableObjects(); |
101 |
tim |
1727 |
|
102 |
tim |
1739 |
#ifndef IS_MPI |
103 |
tim |
1727 |
|
104 |
|
|
|
105 |
tim |
1739 |
os << nTotObjects << "\n"; |
106 |
|
|
|
107 |
|
|
writeCommentLine(info_->getSnapshotManager()->getCurrentSnapshot()); |
108 |
tim |
1727 |
|
109 |
tim |
1739 |
for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { |
110 |
tim |
1727 |
|
111 |
tim |
1739 |
for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL; |
112 |
|
|
integrableObject = mol->nextIntegrableObject(ii)) { |
113 |
|
|
|
114 |
tim |
1727 |
|
115 |
tim |
1739 |
pos = integrableObject->getPos(); |
116 |
|
|
vel = integrableObject->getVel(); |
117 |
tim |
1727 |
|
118 |
tim |
1739 |
sprintf(tempBuffer, "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
119 |
|
|
integrableObject->getType(), |
120 |
|
|
pos[0], pos[1], pos[2], |
121 |
|
|
vel[0], vel[1], vel[2]); |
122 |
tim |
1727 |
|
123 |
tim |
1739 |
strcpy(writeLine, tempBuffer); |
124 |
tim |
1727 |
|
125 |
tim |
1739 |
if (integrableObject->isDirectional()) { |
126 |
|
|
q = integrableObject->getQ(); |
127 |
|
|
ji = integrableObject->getJ(); |
128 |
tim |
1727 |
|
129 |
tim |
1739 |
sprintf(tempBuffer, "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
130 |
|
|
q[0], q[1], q[2], q[3], |
131 |
|
|
ji[0], ji[1], ji[2]); |
132 |
|
|
strcat(writeLine, tempBuffer); |
133 |
|
|
} else { |
134 |
|
|
strcat(writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n"); |
135 |
|
|
} |
136 |
tim |
1727 |
|
137 |
tim |
1739 |
os << writeLine; |
138 |
tim |
1727 |
|
139 |
|
|
} |
140 |
|
|
} |
141 |
|
|
|
142 |
tim |
1739 |
#else // is_mpi |
143 |
tim |
1727 |
/********************************************************************* |
144 |
|
|
* Documentation? You want DOCUMENTATION? |
145 |
|
|
* |
146 |
|
|
* Why all the potatoes below? |
147 |
|
|
* |
148 |
|
|
* To make a long story short, the original version of DumpWriter |
149 |
|
|
* worked in the most inefficient way possible. Node 0 would |
150 |
|
|
* poke each of the node for an individual atom's formatted data |
151 |
|
|
* as node 0 worked its way down the global index. This was particularly |
152 |
|
|
* inefficient since the method blocked all processors at every atom |
153 |
|
|
* (and did it twice!). |
154 |
|
|
* |
155 |
|
|
* An intermediate version of DumpWriter could be described from Node |
156 |
|
|
* zero's perspective as follows: |
157 |
|
|
* |
158 |
|
|
* 1) Have 100 of your friends stand in a circle. |
159 |
|
|
* 2) When you say go, have all of them start tossing potatoes at |
160 |
|
|
* you (one at a time). |
161 |
|
|
* 3) Catch the potatoes. |
162 |
|
|
* |
163 |
|
|
* It was an improvement, but MPI has buffers and caches that could |
164 |
|
|
* best be described in this analogy as "potato nets", so there's no |
165 |
|
|
* need to block the processors atom-by-atom. |
166 |
|
|
* |
167 |
|
|
* This new and improved DumpWriter works in an even more efficient |
168 |
|
|
* way: |
169 |
|
|
* |
170 |
|
|
* 1) Have 100 of your friend stand in a circle. |
171 |
|
|
* 2) When you say go, have them start tossing 5-pound bags of |
172 |
|
|
* potatoes at you. |
173 |
|
|
* 3) Once you've caught a friend's bag of potatoes, |
174 |
|
|
* toss them a spud to let them know they can toss another bag. |
175 |
|
|
* |
176 |
|
|
* How's THAT for documentation? |
177 |
|
|
* |
178 |
|
|
*********************************************************************/ |
179 |
tim |
1739 |
const int masterNode = 0; |
180 |
tim |
1727 |
|
181 |
|
|
int * potatoes; |
182 |
|
|
int myPotato; |
183 |
|
|
int nProc; |
184 |
|
|
int which_node; |
185 |
|
|
double atomData[13]; |
186 |
|
|
int isDirectional; |
187 |
tim |
1739 |
const char * atomTypeString; |
188 |
tim |
1727 |
char MPIatomTypeString[MINIBUFFERSIZE]; |
189 |
|
|
int msgLen; // the length of message actually recieved at master nodes |
190 |
tim |
1739 |
int haveError; |
191 |
|
|
MPI_Status istatus; |
192 |
|
|
int nCurObj; |
193 |
|
|
|
194 |
|
|
// code to find maximum tag value |
195 |
|
|
int * tagub; |
196 |
|
|
int flag; |
197 |
|
|
int MAXTAG; |
198 |
tim |
1727 |
MPI_Attr_get(MPI_COMM_WORLD, MPI_TAG_UB, &tagub, &flag); |
199 |
|
|
|
200 |
|
|
if (flag) { |
201 |
|
|
MAXTAG = *tagub; |
202 |
|
|
} else { |
203 |
|
|
MAXTAG = 32767; |
204 |
|
|
} |
205 |
|
|
|
206 |
tim |
1739 |
if (worldRank == masterNode) { //master node (node 0) is responsible for writing the dump file |
207 |
tim |
1727 |
|
208 |
|
|
// Node 0 needs a list of the magic potatoes for each processor; |
209 |
|
|
|
210 |
tim |
1739 |
MPI_Comm_size(MPI_COMM_WORLD, &nProc); |
211 |
tim |
1727 |
potatoes = new int[nProc]; |
212 |
|
|
|
213 |
|
|
//write out the comment lines |
214 |
|
|
for(i = 0; i < nProc; i++) { |
215 |
|
|
potatoes[i] = 0; |
216 |
|
|
} |
217 |
|
|
|
218 |
|
|
|
219 |
tim |
1739 |
os << nTotObjects << "\n"; |
220 |
|
|
writeCommentLine(info_->getSnapshotManager()->getCurrentSnapshot()); |
221 |
tim |
1727 |
|
222 |
tim |
1739 |
for(i = 0; i < info_->getNGlobalMolecules(); i++) { |
223 |
tim |
1727 |
|
224 |
|
|
// Get the Node number which has this atom; |
225 |
|
|
|
226 |
tim |
1739 |
which_node = info_->getMolToProc(i); |
227 |
tim |
1727 |
|
228 |
tim |
1739 |
if (which_node != masterNode) { //current molecule is in slave node |
229 |
tim |
1727 |
if (potatoes[which_node] + 1 >= MAXTAG) { |
230 |
|
|
// The potato was going to exceed the maximum value, |
231 |
|
|
// so wrap this processor potato back to 0: |
232 |
|
|
|
233 |
|
|
potatoes[which_node] = 0; |
234 |
|
|
MPI_Send(&potatoes[which_node], 1, MPI_INT, which_node, 0, |
235 |
|
|
MPI_COMM_WORLD); |
236 |
|
|
} |
237 |
|
|
|
238 |
|
|
myPotato = potatoes[which_node]; |
239 |
|
|
|
240 |
|
|
//recieve the number of integrableObject in current molecule |
241 |
|
|
MPI_Recv(&nCurObj, 1, MPI_INT, which_node, myPotato, |
242 |
|
|
MPI_COMM_WORLD, &istatus); |
243 |
|
|
myPotato++; |
244 |
|
|
|
245 |
|
|
for(int l = 0; l < nCurObj; l++) { |
246 |
|
|
if (potatoes[which_node] + 2 >= MAXTAG) { |
247 |
|
|
// The potato was going to exceed the maximum value, |
248 |
|
|
// so wrap this processor potato back to 0: |
249 |
|
|
|
250 |
|
|
potatoes[which_node] = 0; |
251 |
|
|
MPI_Send(&potatoes[which_node], 1, MPI_INT, which_node, |
252 |
|
|
0, MPI_COMM_WORLD); |
253 |
|
|
} |
254 |
|
|
|
255 |
|
|
MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, |
256 |
|
|
which_node, myPotato, MPI_COMM_WORLD, |
257 |
|
|
&istatus); |
258 |
|
|
|
259 |
|
|
atomTypeString = MPIatomTypeString; |
260 |
|
|
|
261 |
|
|
myPotato++; |
262 |
|
|
|
263 |
|
|
MPI_Recv(atomData, 13, MPI_DOUBLE, which_node, myPotato, |
264 |
|
|
MPI_COMM_WORLD, &istatus); |
265 |
|
|
myPotato++; |
266 |
|
|
|
267 |
|
|
MPI_Get_count(&istatus, MPI_DOUBLE, &msgLen); |
268 |
|
|
|
269 |
|
|
if (msgLen == 13) |
270 |
|
|
isDirectional = 1; |
271 |
|
|
else |
272 |
|
|
isDirectional = 0; |
273 |
|
|
|
274 |
|
|
// If we've survived to here, format the line: |
275 |
|
|
|
276 |
|
|
if (!isDirectional) { |
277 |
|
|
sprintf(writeLine, "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
278 |
|
|
atomTypeString, atomData[0], |
279 |
|
|
atomData[1], atomData[2], |
280 |
|
|
atomData[3], atomData[4], |
281 |
|
|
atomData[5]); |
282 |
|
|
|
283 |
|
|
strcat(writeLine, |
284 |
|
|
"0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n"); |
285 |
|
|
} else { |
286 |
|
|
sprintf(writeLine, |
287 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
288 |
|
|
atomTypeString, |
289 |
|
|
atomData[0], |
290 |
|
|
atomData[1], |
291 |
|
|
atomData[2], |
292 |
|
|
atomData[3], |
293 |
|
|
atomData[4], |
294 |
|
|
atomData[5], |
295 |
|
|
atomData[6], |
296 |
|
|
atomData[7], |
297 |
|
|
atomData[8], |
298 |
|
|
atomData[9], |
299 |
|
|
atomData[10], |
300 |
|
|
atomData[11], |
301 |
|
|
atomData[12]); |
302 |
|
|
} |
303 |
|
|
|
304 |
tim |
1739 |
os << writeLine; |
305 |
|
|
|
306 |
tim |
1727 |
} // end for(int l =0) |
307 |
|
|
|
308 |
|
|
potatoes[which_node] = myPotato; |
309 |
tim |
1739 |
} else { //master node has current molecule |
310 |
tim |
1727 |
|
311 |
tim |
1739 |
mol = info_->getMoleculeByGlobalIndex(i); |
312 |
tim |
1727 |
|
313 |
tim |
1739 |
if (mol == NULL) { |
314 |
|
|
strcpy(painCave.errMsg, "Molecule not found on node %d!", worldRank); |
315 |
|
|
painCave.isFatal = 1; |
316 |
|
|
simError(); |
317 |
|
|
} |
318 |
|
|
|
319 |
|
|
for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL; |
320 |
|
|
integrableObject = mol->nextIntegrableObject(ii)) { |
321 |
|
|
|
322 |
|
|
atomTypeString = integrableObject->getType().c_str(); |
323 |
tim |
1727 |
|
324 |
tim |
1739 |
pos = integrableObject->getPos(); |
325 |
|
|
vel = integrableObject->getVel(); |
326 |
tim |
1727 |
|
327 |
|
|
atomData[0] = pos[0]; |
328 |
|
|
atomData[1] = pos[1]; |
329 |
|
|
atomData[2] = pos[2]; |
330 |
|
|
|
331 |
|
|
atomData[3] = vel[0]; |
332 |
|
|
atomData[4] = vel[1]; |
333 |
|
|
atomData[5] = vel[2]; |
334 |
|
|
|
335 |
|
|
isDirectional = 0; |
336 |
|
|
|
337 |
tim |
1739 |
if (integrableObject->isDirectional()) { |
338 |
tim |
1727 |
isDirectional = 1; |
339 |
|
|
|
340 |
tim |
1739 |
q = integrableObject->getQ(); |
341 |
|
|
ji = integrableObject->getJ(); |
342 |
tim |
1727 |
|
343 |
|
|
for(int j = 0; j < 6; j++) { |
344 |
|
|
atomData[j] = atomData[j]; |
345 |
|
|
} |
346 |
|
|
|
347 |
|
|
atomData[6] = q[0]; |
348 |
|
|
atomData[7] = q[1]; |
349 |
|
|
atomData[8] = q[2]; |
350 |
|
|
atomData[9] = q[3]; |
351 |
|
|
|
352 |
|
|
atomData[10] = ji[0]; |
353 |
|
|
atomData[11] = ji[1]; |
354 |
|
|
atomData[12] = ji[2]; |
355 |
|
|
} |
356 |
|
|
|
357 |
|
|
// If we've survived to here, format the line: |
358 |
|
|
|
359 |
|
|
if (!isDirectional) { |
360 |
|
|
sprintf(writeLine, "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
361 |
|
|
atomTypeString, atomData[0], |
362 |
|
|
atomData[1], atomData[2], |
363 |
|
|
atomData[3], atomData[4], |
364 |
|
|
atomData[5]); |
365 |
|
|
|
366 |
|
|
strcat(writeLine, |
367 |
|
|
"0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n"); |
368 |
|
|
} else { |
369 |
|
|
sprintf(writeLine, |
370 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
371 |
|
|
atomTypeString, |
372 |
|
|
atomData[0], |
373 |
|
|
atomData[1], |
374 |
|
|
atomData[2], |
375 |
|
|
atomData[3], |
376 |
|
|
atomData[4], |
377 |
|
|
atomData[5], |
378 |
|
|
atomData[6], |
379 |
|
|
atomData[7], |
380 |
|
|
atomData[8], |
381 |
|
|
atomData[9], |
382 |
|
|
atomData[10], |
383 |
|
|
atomData[11], |
384 |
|
|
atomData[12]); |
385 |
|
|
} |
386 |
|
|
|
387 |
tim |
1739 |
|
388 |
|
|
os << writeLine; |
389 |
|
|
|
390 |
tim |
1727 |
} //end for(iter = integrableObject.begin()) |
391 |
|
|
} |
392 |
|
|
} //end for(i = 0; i < mpiSim->getNmol()) |
393 |
|
|
|
394 |
tim |
1739 |
os.flush(); |
395 |
tim |
1727 |
|
396 |
|
|
sprintf(checkPointMsg, "Sucessfully took a dump.\n"); |
397 |
|
|
|
398 |
|
|
MPIcheckPoint(); |
399 |
|
|
|
400 |
|
|
delete [] potatoes; |
401 |
|
|
} else { |
402 |
|
|
|
403 |
|
|
// worldRank != 0, so I'm a remote node. |
404 |
|
|
|
405 |
|
|
// Set my magic potato to 0: |
406 |
|
|
|
407 |
|
|
myPotato = 0; |
408 |
|
|
|
409 |
tim |
1739 |
for(i = 0; i < info_->getNGlobalMolecules(); i++) { |
410 |
tim |
1727 |
|
411 |
|
|
// Am I the node which has this integrableObject? |
412 |
tim |
1739 |
whichNode = info_->getMolToProc(i); |
413 |
|
|
if (whichNode == worldRank) { |
414 |
tim |
1727 |
if (myPotato + 1 >= MAXTAG) { |
415 |
|
|
|
416 |
|
|
// The potato was going to exceed the maximum value, |
417 |
|
|
// so wrap this processor potato back to 0 (and block until |
418 |
|
|
// node 0 says we can go: |
419 |
|
|
|
420 |
|
|
MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD, |
421 |
|
|
&istatus); |
422 |
|
|
} |
423 |
|
|
|
424 |
tim |
1739 |
mol = info_->getMoleculeByGlobalIndex(i); |
425 |
tim |
1727 |
|
426 |
tim |
1739 |
|
427 |
|
|
nCurObj = mol->getNIntegrableObjects(); |
428 |
tim |
1727 |
|
429 |
|
|
MPI_Send(&nCurObj, 1, MPI_INT, 0, myPotato, MPI_COMM_WORLD); |
430 |
|
|
myPotato++; |
431 |
|
|
|
432 |
tim |
1739 |
for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL; |
433 |
|
|
integrableObject = mol->nextIntegrableObject(ii)) { |
434 |
|
|
|
435 |
tim |
1727 |
if (myPotato + 2 >= MAXTAG) { |
436 |
|
|
|
437 |
|
|
// The potato was going to exceed the maximum value, |
438 |
|
|
// so wrap this processor potato back to 0 (and block until |
439 |
|
|
// node 0 says we can go: |
440 |
|
|
|
441 |
|
|
MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD, |
442 |
|
|
&istatus); |
443 |
|
|
} |
444 |
|
|
|
445 |
tim |
1739 |
atomTypeString = integrableObject->getType().c_str(); |
446 |
tim |
1727 |
|
447 |
tim |
1739 |
pos = integrableObject->getPos(); |
448 |
|
|
vel = integrableObject->getVel(); |
449 |
tim |
1727 |
|
450 |
|
|
atomData[0] = pos[0]; |
451 |
|
|
atomData[1] = pos[1]; |
452 |
|
|
atomData[2] = pos[2]; |
453 |
|
|
|
454 |
|
|
atomData[3] = vel[0]; |
455 |
|
|
atomData[4] = vel[1]; |
456 |
|
|
atomData[5] = vel[2]; |
457 |
|
|
|
458 |
|
|
isDirectional = 0; |
459 |
|
|
|
460 |
tim |
1739 |
if (integrableObject->isDirectional()) { |
461 |
tim |
1727 |
isDirectional = 1; |
462 |
|
|
|
463 |
tim |
1739 |
q = integrableObject->getQ(); |
464 |
|
|
ji = integrableObject->getJ(); |
465 |
tim |
1727 |
|
466 |
|
|
atomData[6] = q[0]; |
467 |
|
|
atomData[7] = q[1]; |
468 |
|
|
atomData[8] = q[2]; |
469 |
|
|
atomData[9] = q[3]; |
470 |
|
|
|
471 |
|
|
atomData[10] = ji[0]; |
472 |
|
|
atomData[11] = ji[1]; |
473 |
|
|
atomData[12] = ji[2]; |
474 |
|
|
} |
475 |
|
|
|
476 |
|
|
strncpy(MPIatomTypeString, atomTypeString, MINIBUFFERSIZE); |
477 |
|
|
|
478 |
|
|
// null terminate the string before sending (just in case): |
479 |
|
|
MPIatomTypeString[MINIBUFFERSIZE - 1] = '\0'; |
480 |
|
|
|
481 |
|
|
MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0, |
482 |
|
|
myPotato, MPI_COMM_WORLD); |
483 |
|
|
|
484 |
|
|
myPotato++; |
485 |
|
|
|
486 |
|
|
if (isDirectional) { |
487 |
|
|
MPI_Send(atomData, 13, MPI_DOUBLE, 0, myPotato, |
488 |
|
|
MPI_COMM_WORLD); |
489 |
|
|
} else { |
490 |
|
|
MPI_Send(atomData, 6, MPI_DOUBLE, 0, myPotato, |
491 |
|
|
MPI_COMM_WORLD); |
492 |
|
|
} |
493 |
|
|
|
494 |
|
|
myPotato++; |
495 |
|
|
} |
496 |
tim |
1739 |
|
497 |
tim |
1727 |
} |
498 |
tim |
1739 |
|
499 |
tim |
1727 |
} |
500 |
|
|
|
501 |
|
|
sprintf(checkPointMsg, "Sucessfully took a dump.\n"); |
502 |
|
|
MPIcheckPoint(); |
503 |
|
|
} |
504 |
|
|
|
505 |
|
|
#endif // is_mpi |
506 |
|
|
|
507 |
|
|
} |
508 |
|
|
|
509 |
tim |
1739 |
}//end namespace oopse |