| 1 |
#define _FILE_OFFSET_BITS 64 |
| 2 |
|
| 3 |
#include <string.h> |
| 4 |
#include <iostream> |
| 5 |
#include <fstream> |
| 6 |
#include <algorithm> |
| 7 |
#include <utility> |
| 8 |
|
| 9 |
#ifdef IS_MPI |
| 10 |
#include <mpi.h> |
| 11 |
#include "mpiSimulation.hpp" |
| 12 |
|
| 13 |
namespace dWrite{ |
| 14 |
void DieDieDie( void ); |
| 15 |
} |
| 16 |
|
| 17 |
using namespace dWrite; |
| 18 |
#endif //is_mpi |
| 19 |
|
| 20 |
#include "ReadWrite.hpp" |
| 21 |
#include "simError.h" |
| 22 |
|
| 23 |
DumpWriter::DumpWriter( SimInfo* the_entry_plug ){ |
| 24 |
|
| 25 |
entry_plug = the_entry_plug; |
| 26 |
|
| 27 |
#ifdef IS_MPI |
| 28 |
if(worldRank == 0 ){ |
| 29 |
#endif // is_mpi |
| 30 |
|
| 31 |
dumpFile.open(entry_plug->sampleName, ios::out | ios::trunc ); |
| 32 |
|
| 33 |
if( !dumpFile ){ |
| 34 |
|
| 35 |
sprintf( painCave.errMsg, |
| 36 |
"Could not open \"%s\" for dump output.\n", |
| 37 |
entry_plug->sampleName); |
| 38 |
painCave.isFatal = 1; |
| 39 |
simError(); |
| 40 |
} |
| 41 |
|
| 42 |
#ifdef IS_MPI |
| 43 |
} |
| 44 |
|
| 45 |
//sort the local atoms by global index |
| 46 |
sortByGlobalIndex(); |
| 47 |
|
| 48 |
sprintf( checkPointMsg, |
| 49 |
"Sucessfully opened output file for dumping.\n"); |
| 50 |
MPIcheckPoint(); |
| 51 |
#endif // is_mpi |
| 52 |
} |
| 53 |
|
| 54 |
DumpWriter::~DumpWriter( ){ |
| 55 |
|
| 56 |
#ifdef IS_MPI |
| 57 |
if(worldRank == 0 ){ |
| 58 |
#endif // is_mpi |
| 59 |
|
| 60 |
dumpFile.close(); |
| 61 |
|
| 62 |
#ifdef IS_MPI |
| 63 |
} |
| 64 |
#endif // is_mpi |
| 65 |
} |
| 66 |
|
| 67 |
#ifdef IS_MPI |
| 68 |
|
| 69 |
/** |
| 70 |
* A hook function to load balancing |
| 71 |
*/ |
| 72 |
|
| 73 |
void DumpWriter::update(){ |
| 74 |
sortByGlobalIndex(); |
| 75 |
} |
| 76 |
|
| 77 |
/** |
| 78 |
* Auxiliary sorting function |
| 79 |
*/ |
| 80 |
|
| 81 |
bool indexSortingCriterion(const pair<int, int>& p1, const pair<int, int>& p2){ |
| 82 |
return p1.second < p2.second; |
| 83 |
} |
| 84 |
|
| 85 |
/** |
| 86 |
* Sorting the local index by global index |
| 87 |
*/ |
| 88 |
|
| 89 |
void DumpWriter::sortByGlobalIndex(){ |
| 90 |
Atom** atoms = entry_plug->atoms; |
| 91 |
|
| 92 |
indexArray.clear(); |
| 93 |
|
| 94 |
for(int i = 0; i < mpiSim->getMyNlocal();i++) |
| 95 |
indexArray.push_back(make_pair(i, atoms[i]->getGlobalIndex())); |
| 96 |
|
| 97 |
sort(indexArray.begin(), indexArray.end(), indexSortingCriterion); |
| 98 |
|
| 99 |
//for (int i = 0; i < mpiSim->getMyNlocal(); i++) { |
| 100 |
// printf("node %d has global %d at local %d\n", worldRank, indexArray[i].second, indexArray[i].first); |
| 101 |
//} |
| 102 |
|
| 103 |
} |
| 104 |
|
| 105 |
#endif |
| 106 |
|
| 107 |
void DumpWriter::writeDump(double currentTime){ |
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|
| 109 |
ofstream finalOut; |
| 110 |
vector<ofstream*> fileStreams; |
| 111 |
|
| 112 |
#ifdef IS_MPI |
| 113 |
printf("Hello from node %d\n", worldRank); |
| 114 |
sortByGlobalIndex(); |
| 115 |
if(worldRank == 0 ){ |
| 116 |
|
| 117 |
finalOut.open( entry_plug->finalName, ios::out | ios::trunc ); |
| 118 |
if( !finalOut ){ |
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sprintf( painCave.errMsg, |
| 120 |
"Could not open \"%s\" for final dump output.\n", |
| 121 |
entry_plug->finalName ); |
| 122 |
painCave.isFatal = 1; |
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simError(); |
| 124 |
} |
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} |
| 126 |
#endif // is_mpi |
| 127 |
|
| 128 |
fileStreams.push_back(&finalOut); |
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fileStreams.push_back(&dumpFile); |
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|
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writeFrame(fileStreams, currentTime); |
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|
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#ifdef IS_MPI |
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finalOut.close(); |
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#endif |
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|
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} |
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|
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void DumpWriter::writeFinal(double currentTime){ |
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|
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ofstream finalOut; |
| 142 |
vector<ofstream*> fileStreams; |
| 143 |
|
| 144 |
#ifdef IS_MPI |
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if(worldRank == 0 ){ |
| 146 |
#endif // is_mpi |
| 147 |
|
| 148 |
finalOut.open( entry_plug->finalName, ios::out | ios::trunc ); |
| 149 |
|
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if( !finalOut ){ |
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sprintf( painCave.errMsg, |
| 152 |
"Could not open \"%s\" for final dump output.\n", |
| 153 |
entry_plug->finalName ); |
| 154 |
painCave.isFatal = 1; |
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simError(); |
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} |
| 157 |
|
| 158 |
#ifdef IS_MPI |
| 159 |
} |
| 160 |
#endif // is_mpi |
| 161 |
|
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fileStreams.push_back(&finalOut); |
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writeFrame(fileStreams, currentTime); |
| 164 |
|
| 165 |
#ifdef IS_MPI |
| 166 |
finalOut.close(); |
| 167 |
#endif |
| 168 |
|
| 169 |
} |
| 170 |
|
| 171 |
void DumpWriter::writeFrame( vector<ofstream*>& outFile, double currentTime ){ |
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|
| 173 |
const int BUFFERSIZE = 2000; |
| 174 |
const int MINIBUFFERSIZE = 100; |
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|
| 176 |
char tempBuffer[BUFFERSIZE]; |
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char writeLine[BUFFERSIZE]; |
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|
| 179 |
int i, k; |
| 180 |
|
| 181 |
#ifdef IS_MPI |
| 182 |
|
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/********************************************************************* |
| 184 |
* Documentation? You want DOCUMENTATION? |
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* |
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* Why all the potatoes below? |
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* |
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* To make a long story short, the original version of DumpWriter |
| 189 |
* worked in the most inefficient way possible. Node 0 would |
| 190 |
* poke each of the node for an individual atom's formatted data |
| 191 |
* as node 0 worked its way down the global index. This was particularly |
| 192 |
* inefficient since the method blocked all processors at every atom |
| 193 |
* (and did it twice!). |
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* |
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* An intermediate version of DumpWriter could be described from Node |
| 196 |
* zero's perspective as follows: |
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* |
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* 1) Have 100 of your friends stand in a circle. |
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* 2) When you say go, have all of them start tossing potatoes at |
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* you (one at a time). |
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* 3) Catch the potatoes. |
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* |
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* It was an improvement, but MPI has buffers and caches that could |
| 204 |
* best be described in this analogy as "potato nets", so there's no |
| 205 |
* need to block the processors atom-by-atom. |
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* |
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* This new and improved DumpWriter works in an even more efficient |
| 208 |
* way: |
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* |
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* 1) Have 100 of your friend stand in a circle. |
| 211 |
* 2) When you say go, have them start tossing 5-pound bags of |
| 212 |
* potatoes at you. |
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* 3) Once you've caught a friend's bag of potatoes, |
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* toss them a spud to let them know they can toss another bag. |
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* |
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* How's THAT for documentation? |
| 217 |
* |
| 218 |
*********************************************************************/ |
| 219 |
|
| 220 |
int *potatoes; |
| 221 |
int myPotato; |
| 222 |
|
| 223 |
int nProc; |
| 224 |
int j, which_node, done, which_atom, local_index, currentIndex; |
| 225 |
double atomData6[6]; |
| 226 |
double atomData13[13]; |
| 227 |
int isDirectional; |
| 228 |
char* atomTypeString; |
| 229 |
char MPIatomTypeString[MINIBUFFERSIZE]; |
| 230 |
|
| 231 |
#else //is_mpi |
| 232 |
int nAtoms = entry_plug->n_atoms; |
| 233 |
#endif //is_mpi |
| 234 |
|
| 235 |
double q[4]; |
| 236 |
DirectionalAtom* dAtom; |
| 237 |
Atom** atoms = entry_plug->atoms; |
| 238 |
double pos[3], vel[3]; |
| 239 |
|
| 240 |
#ifndef IS_MPI |
| 241 |
|
| 242 |
for(k = 0; k < outFile.size(); k++){ |
| 243 |
*outFile[k] << nAtoms << "\n"; |
| 244 |
|
| 245 |
*outFile[k] << currentTime << ";\t" |
| 246 |
<< entry_plug->Hmat[0][0] << "\t" |
| 247 |
<< entry_plug->Hmat[1][0] << "\t" |
| 248 |
<< entry_plug->Hmat[2][0] << ";\t" |
| 249 |
|
| 250 |
<< entry_plug->Hmat[0][1] << "\t" |
| 251 |
<< entry_plug->Hmat[1][1] << "\t" |
| 252 |
<< entry_plug->Hmat[2][1] << ";\t" |
| 253 |
|
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<< entry_plug->Hmat[0][2] << "\t" |
| 255 |
<< entry_plug->Hmat[1][2] << "\t" |
| 256 |
<< entry_plug->Hmat[2][2] << ";"; |
| 257 |
|
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//write out additional parameters, such as chi and eta |
| 259 |
*outFile[k] << entry_plug->the_integrator->getAdditionalParameters() << endl; |
| 260 |
} |
| 261 |
|
| 262 |
for( i=0; i<nAtoms; i++ ){ |
| 263 |
|
| 264 |
atoms[i]->getPos(pos); |
| 265 |
atoms[i]->getVel(vel); |
| 266 |
|
| 267 |
sprintf( tempBuffer, |
| 268 |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
| 269 |
atoms[i]->getType(), |
| 270 |
pos[0], |
| 271 |
pos[1], |
| 272 |
pos[2], |
| 273 |
vel[0], |
| 274 |
vel[1], |
| 275 |
vel[2]); |
| 276 |
strcpy( writeLine, tempBuffer ); |
| 277 |
|
| 278 |
if( atoms[i]->isDirectional() ){ |
| 279 |
|
| 280 |
dAtom = (DirectionalAtom *)atoms[i]; |
| 281 |
dAtom->getQ( q ); |
| 282 |
|
| 283 |
sprintf( tempBuffer, |
| 284 |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
| 285 |
q[0], |
| 286 |
q[1], |
| 287 |
q[2], |
| 288 |
q[3], |
| 289 |
dAtom->getJx(), |
| 290 |
dAtom->getJy(), |
| 291 |
dAtom->getJz()); |
| 292 |
strcat( writeLine, tempBuffer ); |
| 293 |
} |
| 294 |
else |
| 295 |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
| 296 |
|
| 297 |
for(k = 0; k < outFile.size(); k++) |
| 298 |
*outFile[k] << writeLine; |
| 299 |
} |
| 300 |
|
| 301 |
#else // is_mpi |
| 302 |
|
| 303 |
/* code to find maximum tag value */ |
| 304 |
|
| 305 |
int *tagub, flag, MAXTAG; |
| 306 |
MPI_Attr_get(MPI_COMM_WORLD, MPI_TAG_UB, &tagub, &flag); |
| 307 |
if (flag) { |
| 308 |
MAXTAG = *tagub; |
| 309 |
} else { |
| 310 |
MAXTAG = 32767; |
| 311 |
} |
| 312 |
|
| 313 |
int haveError; |
| 314 |
|
| 315 |
MPI_Status istatus; |
| 316 |
int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
| 317 |
|
| 318 |
// write out header and node 0's coordinates |
| 319 |
|
| 320 |
if( worldRank == 0 ){ |
| 321 |
|
| 322 |
// Node 0 needs a list of the magic potatoes for each processor; |
| 323 |
|
| 324 |
nProc = mpiSim->getNumberProcessors(); |
| 325 |
potatoes = new int[nProc]; |
| 326 |
|
| 327 |
//write out the comment lines |
| 328 |
for (i = 0; i < nProc; i++) |
| 329 |
potatoes[i] = 0; |
| 330 |
|
| 331 |
for(k = 0; k < outFile.size(); k++){ |
| 332 |
*outFile[k] << mpiSim->getTotAtoms() << "\n"; |
| 333 |
|
| 334 |
*outFile[k] << currentTime << ";\t" |
| 335 |
<< entry_plug->Hmat[0][0] << "\t" |
| 336 |
<< entry_plug->Hmat[1][0] << "\t" |
| 337 |
<< entry_plug->Hmat[2][0] << ";\t" |
| 338 |
|
| 339 |
<< entry_plug->Hmat[0][1] << "\t" |
| 340 |
<< entry_plug->Hmat[1][1] << "\t" |
| 341 |
<< entry_plug->Hmat[2][1] << ";\t" |
| 342 |
|
| 343 |
<< entry_plug->Hmat[0][2] << "\t" |
| 344 |
<< entry_plug->Hmat[1][2] << "\t" |
| 345 |
<< entry_plug->Hmat[2][2] << ";"; |
| 346 |
|
| 347 |
*outFile[k] << entry_plug->the_integrator->getAdditionalParameters() << endl; |
| 348 |
} |
| 349 |
|
| 350 |
currentIndex = 0; |
| 351 |
|
| 352 |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
| 353 |
|
| 354 |
// Get the Node number which has this atom; |
| 355 |
|
| 356 |
which_node = AtomToProcMap[i]; |
| 357 |
|
| 358 |
if (which_node != 0) { |
| 359 |
|
| 360 |
if (potatoes[which_node] + 3 >= MAXTAG) { |
| 361 |
// The potato was going to exceed the maximum value, |
| 362 |
// so wrap this processor potato back to 0: |
| 363 |
|
| 364 |
potatoes[which_node] = 0; |
| 365 |
MPI_Send(0, 1, MPI_INT, which_node, 0, MPI_COMM_WORLD); |
| 366 |
|
| 367 |
} |
| 368 |
|
| 369 |
myPotato = potatoes[which_node]; |
| 370 |
|
| 371 |
MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node, |
| 372 |
myPotato, MPI_COMM_WORLD, &istatus); |
| 373 |
|
| 374 |
atomTypeString = MPIatomTypeString; |
| 375 |
|
| 376 |
myPotato++; |
| 377 |
|
| 378 |
MPI_Recv(&isDirectional, 1, MPI_INT, which_node, |
| 379 |
myPotato, MPI_COMM_WORLD, &istatus); |
| 380 |
|
| 381 |
myPotato++; |
| 382 |
|
| 383 |
if (isDirectional) { |
| 384 |
MPI_Recv(atomData13, 13, MPI_DOUBLE, which_node, |
| 385 |
myPotato, MPI_COMM_WORLD, &istatus); |
| 386 |
} else { |
| 387 |
MPI_Recv(atomData6, 6, MPI_DOUBLE, which_node, |
| 388 |
myPotato, MPI_COMM_WORLD, &istatus); |
| 389 |
} |
| 390 |
|
| 391 |
myPotato++; |
| 392 |
potatoes[which_node] = myPotato; |
| 393 |
|
| 394 |
} else { |
| 395 |
|
| 396 |
haveError = 0; |
| 397 |
which_atom = i; |
| 398 |
|
| 399 |
//local_index = -1; |
| 400 |
|
| 401 |
//for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
| 402 |
// if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
| 403 |
//} |
| 404 |
|
| 405 |
//if (local_index != -1) { |
| 406 |
|
| 407 |
local_index = indexArray[currentIndex].first; |
| 408 |
|
| 409 |
if (which_atom == indexArray[currentIndex].second) { |
| 410 |
|
| 411 |
atomTypeString = atoms[local_index]->getType(); |
| 412 |
|
| 413 |
atoms[local_index]->getPos(pos); |
| 414 |
atoms[local_index]->getVel(vel); |
| 415 |
|
| 416 |
atomData6[0] = pos[0]; |
| 417 |
atomData6[1] = pos[1]; |
| 418 |
atomData6[2] = pos[2]; |
| 419 |
|
| 420 |
atomData6[3] = vel[0]; |
| 421 |
atomData6[4] = vel[1]; |
| 422 |
atomData6[5] = vel[2]; |
| 423 |
|
| 424 |
isDirectional = 0; |
| 425 |
|
| 426 |
if( atoms[local_index]->isDirectional() ){ |
| 427 |
|
| 428 |
isDirectional = 1; |
| 429 |
|
| 430 |
dAtom = (DirectionalAtom *)atoms[local_index]; |
| 431 |
dAtom->getQ( q ); |
| 432 |
|
| 433 |
for (int j = 0; j < 6 ; j++) |
| 434 |
atomData13[j] = atomData6[j]; |
| 435 |
|
| 436 |
atomData13[6] = q[0]; |
| 437 |
atomData13[7] = q[1]; |
| 438 |
atomData13[8] = q[2]; |
| 439 |
atomData13[9] = q[3]; |
| 440 |
|
| 441 |
atomData13[10] = dAtom->getJx(); |
| 442 |
atomData13[11] = dAtom->getJy(); |
| 443 |
atomData13[12] = dAtom->getJz(); |
| 444 |
} |
| 445 |
|
| 446 |
} else { |
| 447 |
sprintf(painCave.errMsg, |
| 448 |
"Atom %d not found on processor %d, currentIndex = %d, local_index = %d\n", |
| 449 |
which_atom, worldRank, currentIndex, local_index ); |
| 450 |
haveError= 1; |
| 451 |
simError(); |
| 452 |
} |
| 453 |
|
| 454 |
if(haveError) DieDieDie(); |
| 455 |
|
| 456 |
currentIndex++; |
| 457 |
} |
| 458 |
// If we've survived to here, format the line: |
| 459 |
|
| 460 |
if (!isDirectional) { |
| 461 |
|
| 462 |
sprintf( writeLine, |
| 463 |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
| 464 |
atomTypeString, |
| 465 |
atomData6[0], |
| 466 |
atomData6[1], |
| 467 |
atomData6[2], |
| 468 |
atomData6[3], |
| 469 |
atomData6[4], |
| 470 |
atomData6[5]); |
| 471 |
|
| 472 |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
| 473 |
|
| 474 |
} else { |
| 475 |
|
| 476 |
sprintf( writeLine, |
| 477 |
"%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", |
| 478 |
atomTypeString, |
| 479 |
atomData13[0], |
| 480 |
atomData13[1], |
| 481 |
atomData13[2], |
| 482 |
atomData13[3], |
| 483 |
atomData13[4], |
| 484 |
atomData13[5], |
| 485 |
atomData13[6], |
| 486 |
atomData13[7], |
| 487 |
atomData13[8], |
| 488 |
atomData13[9], |
| 489 |
atomData13[10], |
| 490 |
atomData13[11], |
| 491 |
atomData13[12]); |
| 492 |
|
| 493 |
} |
| 494 |
|
| 495 |
for(k = 0; k < outFile.size(); k++) |
| 496 |
*outFile[k] << writeLine; |
| 497 |
} |
| 498 |
|
| 499 |
for(k = 0; k < outFile.size(); k++) |
| 500 |
outFile[k]->flush(); |
| 501 |
|
| 502 |
sprintf( checkPointMsg, |
| 503 |
"Sucessfully took a dump.\n"); |
| 504 |
|
| 505 |
MPIcheckPoint(); |
| 506 |
|
| 507 |
delete[] potatoes; |
| 508 |
|
| 509 |
} else { |
| 510 |
|
| 511 |
// worldRank != 0, so I'm a remote node. |
| 512 |
|
| 513 |
// Set my magic potato to 0: |
| 514 |
|
| 515 |
myPotato = 0; |
| 516 |
currentIndex = 0; |
| 517 |
|
| 518 |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
| 519 |
|
| 520 |
// Am I the node which has this atom? |
| 521 |
|
| 522 |
if (AtomToProcMap[i] == worldRank) { |
| 523 |
|
| 524 |
if (myPotato + 3 >= MAXTAG) { |
| 525 |
|
| 526 |
// The potato was going to exceed the maximum value, |
| 527 |
// so wrap this processor potato back to 0 (and block until |
| 528 |
// node 0 says we can go: |
| 529 |
|
| 530 |
MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD, &istatus); |
| 531 |
|
| 532 |
} |
| 533 |
which_atom = i; |
| 534 |
|
| 535 |
//local_index = -1; |
| 536 |
|
| 537 |
//for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
| 538 |
// if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
| 539 |
//} |
| 540 |
|
| 541 |
//if (local_index != -1) { |
| 542 |
|
| 543 |
local_index = indexArray[currentIndex].first; |
| 544 |
|
| 545 |
if (which_atom == indexArray[currentIndex].second) { |
| 546 |
|
| 547 |
atomTypeString = atoms[local_index]->getType(); |
| 548 |
|
| 549 |
atoms[local_index]->getPos(pos); |
| 550 |
atoms[local_index]->getVel(vel); |
| 551 |
|
| 552 |
atomData6[0] = pos[0]; |
| 553 |
atomData6[1] = pos[1]; |
| 554 |
atomData6[2] = pos[2]; |
| 555 |
|
| 556 |
atomData6[3] = vel[0]; |
| 557 |
atomData6[4] = vel[1]; |
| 558 |
atomData6[5] = vel[2]; |
| 559 |
|
| 560 |
isDirectional = 0; |
| 561 |
|
| 562 |
if( atoms[local_index]->isDirectional() ){ |
| 563 |
|
| 564 |
isDirectional = 1; |
| 565 |
|
| 566 |
dAtom = (DirectionalAtom *)atoms[local_index]; |
| 567 |
dAtom->getQ( q ); |
| 568 |
|
| 569 |
for (int j = 0; j < 6 ; j++) |
| 570 |
atomData13[j] = atomData6[j]; |
| 571 |
|
| 572 |
atomData13[6] = q[0]; |
| 573 |
atomData13[7] = q[1]; |
| 574 |
atomData13[8] = q[2]; |
| 575 |
atomData13[9] = q[3]; |
| 576 |
|
| 577 |
atomData13[10] = dAtom->getJx(); |
| 578 |
atomData13[11] = dAtom->getJy(); |
| 579 |
atomData13[12] = dAtom->getJz(); |
| 580 |
} |
| 581 |
|
| 582 |
} else { |
| 583 |
sprintf(painCave.errMsg, |
| 584 |
"Atom %d not found on processor %d, currentIndex = %d, local_index = %d\n", |
| 585 |
which_atom, worldRank, currentIndex, local_index ); |
| 586 |
haveError= 1; |
| 587 |
simError(); |
| 588 |
} |
| 589 |
|
| 590 |
strncpy(MPIatomTypeString, atomTypeString, MINIBUFFERSIZE); |
| 591 |
|
| 592 |
// null terminate the string before sending (just in case): |
| 593 |
MPIatomTypeString[MINIBUFFERSIZE-1] = '\0'; |
| 594 |
|
| 595 |
MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0, |
| 596 |
myPotato, MPI_COMM_WORLD); |
| 597 |
|
| 598 |
myPotato++; |
| 599 |
|
| 600 |
MPI_Send(&isDirectional, 1, MPI_INT, 0, |
| 601 |
myPotato, MPI_COMM_WORLD); |
| 602 |
|
| 603 |
myPotato++; |
| 604 |
|
| 605 |
if (isDirectional) { |
| 606 |
|
| 607 |
MPI_Send(atomData13, 13, MPI_DOUBLE, 0, |
| 608 |
myPotato, MPI_COMM_WORLD); |
| 609 |
|
| 610 |
} else { |
| 611 |
|
| 612 |
MPI_Send(atomData6, 6, MPI_DOUBLE, 0, |
| 613 |
myPotato, MPI_COMM_WORLD); |
| 614 |
} |
| 615 |
|
| 616 |
myPotato++; |
| 617 |
currentIndex++; |
| 618 |
} |
| 619 |
} |
| 620 |
|
| 621 |
sprintf( checkPointMsg, |
| 622 |
"Sucessfully took a dump.\n"); |
| 623 |
MPIcheckPoint(); |
| 624 |
|
| 625 |
} |
| 626 |
|
| 627 |
#endif // is_mpi |
| 628 |
} |
| 629 |
|
| 630 |
#ifdef IS_MPI |
| 631 |
|
| 632 |
// a couple of functions to let us escape the write loop |
| 633 |
|
| 634 |
void dWrite::DieDieDie( void ){ |
| 635 |
|
| 636 |
MPI_Finalize(); |
| 637 |
exit (0); |
| 638 |
} |
| 639 |
|
| 640 |
#endif //is_mpi |
