| 62 |
|
#endif |
| 63 |
|
|
| 64 |
|
namespace oopse { |
| 65 |
< |
|
| 66 |
< |
void SimCreator::parseFile(const std::string mdFileName, MakeStamps* stamps, Globals* simParams){ |
| 67 |
< |
|
| 65 |
> |
|
| 66 |
> |
void SimCreator::parseFile(const std::string mdFileName, MakeStamps* stamps, |
| 67 |
> |
Globals* simParams){ |
| 68 |
> |
|
| 69 |
|
#ifdef IS_MPI |
| 70 |
< |
|
| 70 |
> |
|
| 71 |
|
if (worldRank == 0) { |
| 72 |
|
#endif // is_mpi |
| 73 |
< |
|
| 73 |
> |
|
| 74 |
|
simParams->initalize(); |
| 75 |
|
set_interface_stamps(stamps, simParams); |
| 76 |
< |
|
| 76 |
> |
|
| 77 |
|
#ifdef IS_MPI |
| 78 |
< |
|
| 78 |
> |
|
| 79 |
|
mpiEventInit(); |
| 80 |
< |
|
| 80 |
> |
|
| 81 |
|
#endif |
| 82 |
< |
|
| 82 |
> |
|
| 83 |
|
yacc_BASS(mdFileName.c_str()); |
| 84 |
< |
|
| 84 |
> |
|
| 85 |
|
#ifdef IS_MPI |
| 86 |
< |
|
| 86 |
> |
|
| 87 |
|
throwMPIEvent(NULL); |
| 88 |
|
} else { |
| 89 |
|
set_interface_stamps(stamps, simParams); |
| 91 |
|
MPIcheckPoint(); |
| 92 |
|
mpiEventLoop(); |
| 93 |
|
} |
| 94 |
< |
|
| 94 |
> |
|
| 95 |
|
#endif |
| 96 |
< |
|
| 96 |
> |
|
| 97 |
|
} |
| 98 |
< |
|
| 98 |
> |
|
| 99 |
|
SimInfo* SimCreator::createSim(const std::string & mdFileName, bool loadInitCoords) { |
| 100 |
|
|
| 101 |
|
MakeStamps * stamps = new MakeStamps(); |
| 102 |
< |
|
| 102 |
> |
|
| 103 |
|
Globals * simParams = new Globals(); |
| 104 |
< |
|
| 104 |
> |
|
| 105 |
|
//parse meta-data file |
| 106 |
|
parseFile(mdFileName, stamps, simParams); |
| 107 |
< |
|
| 107 |
> |
|
| 108 |
|
//create the force field |
| 109 |
|
ForceField * ff = ForceFieldFactory::getInstance()->createForceField( |
| 110 |
|
simParams->getForceField()); |
| 115 |
|
painCave.isFatal = 1; |
| 116 |
|
simError(); |
| 117 |
|
} |
| 118 |
< |
|
| 118 |
> |
|
| 119 |
|
if (simParams->haveForceFieldFileName()) { |
| 120 |
|
ff->setForceFieldFileName(simParams->getForceFieldFileName()); |
| 121 |
|
} |
| 122 |
|
|
| 123 |
|
std::string forcefieldFileName; |
| 124 |
|
forcefieldFileName = ff->getForceFieldFileName(); |
| 125 |
< |
|
| 125 |
> |
|
| 126 |
|
if (simParams->haveForceFieldVariant()) { |
| 127 |
|
//If the force field has variant, the variant force field name will be |
| 128 |
|
//Base.variant.frc. For exampel EAM.u6.frc |
| 129 |
< |
|
| 129 |
> |
|
| 130 |
|
std::string variant = simParams->getForceFieldVariant(); |
| 131 |
< |
|
| 131 |
> |
|
| 132 |
|
std::string::size_type pos = forcefieldFileName.rfind(".frc"); |
| 133 |
|
variant = "." + variant; |
| 134 |
|
if (pos != std::string::npos) { |
| 144 |
|
//extract the molecule stamps |
| 145 |
|
std::vector < std::pair<MoleculeStamp *, int> > moleculeStampPairs; |
| 146 |
|
compList(stamps, simParams, moleculeStampPairs); |
| 147 |
< |
|
| 147 |
> |
|
| 148 |
|
//create SimInfo |
| 149 |
|
SimInfo * info = new SimInfo(moleculeStampPairs, ff, simParams); |
| 150 |
< |
|
| 150 |
> |
|
| 151 |
|
//gather parameters (SimCreator only retrieves part of the parameters) |
| 152 |
|
gatherParameters(info, mdFileName); |
| 153 |
< |
|
| 153 |
> |
|
| 154 |
|
//divide the molecules and determine the global index of molecules |
| 155 |
|
#ifdef IS_MPI |
| 156 |
|
divideMolecules(info); |
| 157 |
|
#endif |
| 158 |
< |
|
| 158 |
> |
|
| 159 |
|
//create the molecules |
| 160 |
|
createMolecules(info); |
| 161 |
< |
|
| 162 |
< |
|
| 161 |
> |
|
| 162 |
> |
|
| 163 |
|
//allocate memory for DataStorage(circular reference, need to break it) |
| 164 |
|
info->setSnapshotManager(new SimSnapshotManager(info)); |
| 165 |
|
|
| 167 |
|
//global index will never change again). Local indices of atoms and rigidbodies are already set by |
| 168 |
|
//MoleculeCreator class which actually delegates the responsibility to LocalIndexManager. |
| 169 |
|
setGlobalIndex(info); |
| 170 |
< |
|
| 170 |
> |
|
| 171 |
|
//Alought addExculdePairs is called inside SimInfo's addMolecule method, at that point |
| 172 |
|
//atoms don't have the global index yet (their global index are all initialized to -1). |
| 173 |
|
//Therefore we have to call addExcludePairs explicitly here. A way to work around is that |
| 178 |
|
info->addExcludePairs(mol); |
| 179 |
|
} |
| 180 |
|
|
| 180 |
– |
|
| 181 |
– |
//load initial coordinates, some extra information are pushed into SimInfo's property map ( such as |
| 182 |
– |
//eta, chi for NPT integrator) |
| 181 |
|
if (loadInitCoords) |
| 182 |
|
loadCoordinates(info); |
| 183 |
|
|
| 184 |
|
return info; |
| 185 |
|
} |
| 186 |
< |
|
| 186 |
> |
|
| 187 |
|
void SimCreator::gatherParameters(SimInfo *info, const std::string& mdfile) { |
| 188 |
< |
|
| 188 |
> |
|
| 189 |
|
//figure out the ouput file names |
| 190 |
|
std::string prefix; |
| 191 |
< |
|
| 191 |
> |
|
| 192 |
|
#ifdef IS_MPI |
| 193 |
< |
|
| 193 |
> |
|
| 194 |
|
if (worldRank == 0) { |
| 195 |
|
#endif // is_mpi |
| 196 |
|
Globals * simParams = info->getSimParams(); |
| 199 |
|
} else { |
| 200 |
|
prefix = getPrefix(mdfile); |
| 201 |
|
} |
| 202 |
< |
|
| 202 |
> |
|
| 203 |
|
info->setFinalConfigFileName(prefix + ".eor"); |
| 204 |
|
info->setDumpFileName(prefix + ".dump"); |
| 205 |
|
info->setStatFileName(prefix + ".stat"); |
| 206 |
< |
|
| 206 |
> |
info->setRestFileName(prefix + ".zang"); |
| 207 |
> |
|
| 208 |
|
#ifdef IS_MPI |
| 209 |
< |
|
| 209 |
> |
|
| 210 |
|
} |
| 211 |
< |
|
| 211 |
> |
|
| 212 |
|
#endif |
| 213 |
< |
|
| 213 |
> |
|
| 214 |
|
} |
| 215 |
< |
|
| 215 |
> |
|
| 216 |
|
#ifdef IS_MPI |
| 217 |
|
void SimCreator::divideMolecules(SimInfo *info) { |
| 218 |
|
double numerator; |
| 236 |
|
std::vector<int> molToProcMap(nGlobalMols, -1); // default to an error condition: |
| 237 |
|
|
| 238 |
|
MPI_Comm_size(MPI_COMM_WORLD, &nProcessors); |
| 239 |
< |
|
| 239 |
> |
|
| 240 |
|
if (nProcessors > nGlobalMols) { |
| 241 |
|
sprintf(painCave.errMsg, |
| 242 |
|
"nProcessors (%d) > nMol (%d)\n" |
| 245 |
|
"\tusable division of atoms for force decomposition.\n" |
| 246 |
|
"\tEither try a smaller number of processors, or run the\n" |
| 247 |
|
"\tsingle-processor version of OOPSE.\n", nProcessors, nGlobalMols); |
| 248 |
< |
|
| 248 |
> |
|
| 249 |
|
painCave.isFatal = 1; |
| 250 |
|
simError(); |
| 251 |
|
} |
| 252 |
< |
|
| 252 |
> |
|
| 253 |
|
int seedValue; |
| 254 |
|
Globals * simParams = info->getSimParams(); |
| 255 |
|
SeqRandNumGen* myRandom; //divide labor does not need Parallel random number generator |
| 259 |
|
}else { |
| 260 |
|
myRandom = new SeqRandNumGen(); |
| 261 |
|
} |
| 262 |
< |
|
| 263 |
< |
|
| 262 |
> |
|
| 263 |
> |
|
| 264 |
|
a = 3.0 * nGlobalMols / info->getNGlobalAtoms(); |
| 265 |
< |
|
| 265 |
> |
|
| 266 |
|
//initialize atomsPerProc |
| 267 |
|
atomsPerProc.insert(atomsPerProc.end(), nProcessors, 0); |
| 268 |
< |
|
| 268 |
> |
|
| 269 |
|
if (worldRank == 0) { |
| 270 |
|
numerator = info->getNGlobalAtoms(); |
| 271 |
|
denominator = nProcessors; |
| 272 |
|
precast = numerator / denominator; |
| 273 |
|
nTarget = (int)(precast + 0.5); |
| 274 |
< |
|
| 274 |
> |
|
| 275 |
|
for(i = 0; i < nGlobalMols; i++) { |
| 276 |
|
done = 0; |
| 277 |
|
loops = 0; |
| 278 |
< |
|
| 278 |
> |
|
| 279 |
|
while (!done) { |
| 280 |
|
loops++; |
| 281 |
< |
|
| 281 |
> |
|
| 282 |
|
// Pick a processor at random |
| 283 |
< |
|
| 283 |
> |
|
| 284 |
|
which_proc = (int) (myRandom->rand() * nProcessors); |
| 285 |
< |
|
| 285 |
> |
|
| 286 |
|
//get the molecule stamp first |
| 287 |
|
int stampId = info->getMoleculeStampId(i); |
| 288 |
|
MoleculeStamp * moleculeStamp = info->getMoleculeStamp(stampId); |
| 289 |
< |
|
| 289 |
> |
|
| 290 |
|
// How many atoms does this processor have so far? |
| 291 |
|
old_atoms = atomsPerProc[which_proc]; |
| 292 |
|
add_atoms = moleculeStamp->getNAtoms(); |
| 293 |
|
new_atoms = old_atoms + add_atoms; |
| 294 |
< |
|
| 294 |
> |
|
| 295 |
|
// If we've been through this loop too many times, we need |
| 296 |
|
// to just give up and assign the molecule to this processor |
| 297 |
|
// and be done with it. |
| 298 |
< |
|
| 298 |
> |
|
| 299 |
|
if (loops > 100) { |
| 300 |
|
sprintf(painCave.errMsg, |
| 301 |
|
"I've tried 100 times to assign molecule %d to a " |
| 302 |
|
" processor, but can't find a good spot.\n" |
| 303 |
|
"I'm assigning it at random to processor %d.\n", |
| 304 |
|
i, which_proc); |
| 305 |
< |
|
| 305 |
> |
|
| 306 |
|
painCave.isFatal = 0; |
| 307 |
|
simError(); |
| 308 |
< |
|
| 308 |
> |
|
| 309 |
|
molToProcMap[i] = which_proc; |
| 310 |
|
atomsPerProc[which_proc] += add_atoms; |
| 311 |
< |
|
| 311 |
> |
|
| 312 |
|
done = 1; |
| 313 |
|
continue; |
| 314 |
|
} |
| 315 |
< |
|
| 315 |
> |
|
| 316 |
|
// If we can add this molecule to this processor without sending |
| 317 |
|
// it above nTarget, then go ahead and do it: |
| 318 |
< |
|
| 318 |
> |
|
| 319 |
|
if (new_atoms <= nTarget) { |
| 320 |
|
molToProcMap[i] = which_proc; |
| 321 |
|
atomsPerProc[which_proc] += add_atoms; |
| 322 |
< |
|
| 322 |
> |
|
| 323 |
|
done = 1; |
| 324 |
|
continue; |
| 325 |
|
} |
| 326 |
< |
|
| 326 |
> |
|
| 327 |
|
// The only situation left is when new_atoms > nTarget. We |
| 328 |
|
// want to accept this with some probability that dies off the |
| 329 |
|
// farther we are from nTarget |
| 330 |
< |
|
| 330 |
> |
|
| 331 |
|
// roughly: x = new_atoms - nTarget |
| 332 |
|
// Pacc(x) = exp(- a * x) |
| 333 |
|
// where a = penalty / (average atoms per molecule) |
| 334 |
< |
|
| 334 |
> |
|
| 335 |
|
x = (double)(new_atoms - nTarget); |
| 336 |
|
y = myRandom->rand(); |
| 337 |
< |
|
| 337 |
> |
|
| 338 |
|
if (y < exp(- a * x)) { |
| 339 |
|
molToProcMap[i] = which_proc; |
| 340 |
|
atomsPerProc[which_proc] += add_atoms; |
| 341 |
< |
|
| 341 |
> |
|
| 342 |
|
done = 1; |
| 343 |
|
continue; |
| 344 |
|
} else { |
| 346 |
|
} |
| 347 |
|
} |
| 348 |
|
} |
| 349 |
< |
|
| 349 |
> |
|
| 350 |
|
delete myRandom; |
| 351 |
< |
|
| 351 |
> |
|
| 352 |
|
// Spray out this nonsense to all other processors: |
| 353 |
< |
|
| 353 |
> |
|
| 354 |
|
MPI_Bcast(&molToProcMap[0], nGlobalMols, MPI_INT, 0, MPI_COMM_WORLD); |
| 355 |
|
} else { |
| 356 |
< |
|
| 356 |
> |
|
| 357 |
|
// Listen to your marching orders from processor 0: |
| 358 |
< |
|
| 358 |
> |
|
| 359 |
|
MPI_Bcast(&molToProcMap[0], nGlobalMols, MPI_INT, 0, MPI_COMM_WORLD); |
| 360 |
|
} |
| 361 |
< |
|
| 361 |
> |
|
| 362 |
|
info->setMolToProcMap(molToProcMap); |
| 363 |
|
sprintf(checkPointMsg, |
| 364 |
|
"Successfully divided the molecules among the processors.\n"); |
| 365 |
|
MPIcheckPoint(); |
| 366 |
|
} |
| 367 |
< |
|
| 367 |
> |
|
| 368 |
|
#endif |
| 369 |
< |
|
| 369 |
> |
|
| 370 |
|
void SimCreator::createMolecules(SimInfo *info) { |
| 371 |
|
MoleculeCreator molCreator; |
| 372 |
|
int stampId; |
| 373 |
< |
|
| 373 |
> |
|
| 374 |
|
for(int i = 0; i < info->getNGlobalMolecules(); i++) { |
| 375 |
< |
|
| 375 |
> |
|
| 376 |
|
#ifdef IS_MPI |
| 377 |
< |
|
| 377 |
> |
|
| 378 |
|
if (info->getMolToProc(i) == worldRank) { |
| 379 |
|
#endif |
| 380 |
< |
|
| 380 |
> |
|
| 381 |
|
stampId = info->getMoleculeStampId(i); |
| 382 |
|
Molecule * mol = molCreator.createMolecule(info->getForceField(), info->getMoleculeStamp(stampId), |
| 383 |
|
stampId, i, info->getLocalIndexManager()); |
| 384 |
< |
|
| 384 |
> |
|
| 385 |
|
info->addMolecule(mol); |
| 386 |
< |
|
| 386 |
> |
|
| 387 |
|
#ifdef IS_MPI |
| 388 |
< |
|
| 388 |
> |
|
| 389 |
|
} |
| 390 |
< |
|
| 390 |
> |
|
| 391 |
|
#endif |
| 392 |
< |
|
| 392 |
> |
|
| 393 |
|
} //end for(int i=0) |
| 394 |
|
} |
| 395 |
< |
|
| 395 |
> |
|
| 396 |
|
void SimCreator::compList(MakeStamps *stamps, Globals* simParams, |
| 397 |
|
std::vector < std::pair<MoleculeStamp *, int> > &moleculeStampPairs) { |
| 398 |
|
int i; |
| 401 |
|
MoleculeStamp * currentStamp; |
| 402 |
|
Component** the_components = simParams->getComponents(); |
| 403 |
|
int n_components = simParams->getNComponents(); |
| 404 |
< |
|
| 404 |
> |
|
| 405 |
|
if (!simParams->haveNMol()) { |
| 406 |
|
// we don't have the total number of molecules, so we assume it is |
| 407 |
|
// given in each component |
| 408 |
< |
|
| 408 |
> |
|
| 409 |
|
for(i = 0; i < n_components; i++) { |
| 410 |
|
if (!the_components[i]->haveNMol()) { |
| 411 |
|
// we have a problem |
| 412 |
|
sprintf(painCave.errMsg, |
| 413 |
|
"SimCreator Error. No global NMol or component NMol given.\n" |
| 414 |
|
"\tCannot calculate the number of atoms.\n"); |
| 415 |
< |
|
| 415 |
> |
|
| 416 |
|
painCave.isFatal = 1; |
| 417 |
|
simError(); |
| 418 |
|
} |
| 419 |
< |
|
| 419 |
> |
|
| 420 |
|
id = the_components[i]->getType(); |
| 421 |
< |
|
| 421 |
> |
|
| 422 |
|
extractedStamp = stamps->extractMolStamp(id); |
| 423 |
|
if (extractedStamp == NULL) { |
| 424 |
|
sprintf(painCave.errMsg, |
| 425 |
|
"SimCreator error: Component \"%s\" was not found in the " |
| 426 |
|
"list of declared molecules\n", id); |
| 427 |
< |
|
| 427 |
> |
|
| 428 |
|
painCave.isFatal = 1; |
| 429 |
|
simError(); |
| 430 |
|
} |
| 431 |
< |
|
| 431 |
> |
|
| 432 |
|
currentStamp = extractedStamp->getStamp(); |
| 433 |
< |
|
| 434 |
< |
|
| 433 |
> |
|
| 434 |
> |
|
| 435 |
|
moleculeStampPairs.push_back( |
| 436 |
|
std::make_pair(currentStamp, the_components[i]->getNMol())); |
| 437 |
|
} //end for (i = 0; i < n_components; i++) |
| 441 |
|
" nMols and then give molfractions in the components\n" |
| 442 |
|
"\tis not currently supported." |
| 443 |
|
" Please give nMol in the components.\n"); |
| 444 |
< |
|
| 444 |
> |
|
| 445 |
|
painCave.isFatal = 1; |
| 446 |
|
simError(); |
| 447 |
|
} |
| 448 |
< |
|
| 448 |
> |
|
| 449 |
|
#ifdef IS_MPI |
| 450 |
< |
|
| 450 |
> |
|
| 451 |
|
strcpy(checkPointMsg, "Component stamps successfully extracted\n"); |
| 452 |
|
MPIcheckPoint(); |
| 453 |
< |
|
| 453 |
> |
|
| 454 |
|
#endif // is_mpi |
| 455 |
< |
|
| 455 |
> |
|
| 456 |
|
} |
| 457 |
< |
|
| 457 |
> |
|
| 458 |
|
void SimCreator::setGlobalIndex(SimInfo *info) { |
| 459 |
|
SimInfo::MoleculeIterator mi; |
| 460 |
|
Molecule::AtomIterator ai; |
| 470 |
|
int nGlobalAtoms = info->getNGlobalAtoms(); |
| 471 |
|
|
| 472 |
|
#ifndef IS_MPI |
| 473 |
< |
|
| 473 |
> |
|
| 474 |
|
beginAtomIndex = 0; |
| 475 |
|
beginRigidBodyIndex = 0; |
| 476 |
|
beginCutoffGroupIndex = 0; |
| 477 |
< |
|
| 477 |
> |
|
| 478 |
|
#else |
| 479 |
< |
|
| 479 |
> |
|
| 480 |
|
int nproc; |
| 481 |
|
int myNode; |
| 482 |
< |
|
| 482 |
> |
|
| 483 |
|
myNode = worldRank; |
| 484 |
|
MPI_Comm_size(MPI_COMM_WORLD, &nproc); |
| 485 |
< |
|
| 485 |
> |
|
| 486 |
|
std::vector < int > tmpAtomsInProc(nproc, 0); |
| 487 |
|
std::vector < int > tmpRigidBodiesInProc(nproc, 0); |
| 488 |
|
std::vector < int > tmpCutoffGroupsInProc(nproc, 0); |
| 489 |
|
std::vector < int > NumAtomsInProc(nproc, 0); |
| 490 |
|
std::vector < int > NumRigidBodiesInProc(nproc, 0); |
| 491 |
|
std::vector < int > NumCutoffGroupsInProc(nproc, 0); |
| 492 |
< |
|
| 492 |
> |
|
| 493 |
|
tmpAtomsInProc[myNode] = info->getNAtoms(); |
| 494 |
|
tmpRigidBodiesInProc[myNode] = info->getNRigidBodies(); |
| 495 |
|
tmpCutoffGroupsInProc[myNode] = info->getNCutoffGroups(); |
| 496 |
< |
|
| 496 |
> |
|
| 497 |
|
//do MPI_ALLREDUCE to exchange the total number of atoms, rigidbodies and cutoff groups |
| 498 |
|
MPI_Allreduce(&tmpAtomsInProc[0], &NumAtomsInProc[0], nproc, MPI_INT, |
| 499 |
|
MPI_SUM, MPI_COMM_WORLD); |
| 501 |
|
MPI_INT, MPI_SUM, MPI_COMM_WORLD); |
| 502 |
|
MPI_Allreduce(&tmpCutoffGroupsInProc[0], &NumCutoffGroupsInProc[0], nproc, |
| 503 |
|
MPI_INT, MPI_SUM, MPI_COMM_WORLD); |
| 504 |
< |
|
| 504 |
> |
|
| 505 |
|
beginAtomIndex = 0; |
| 506 |
|
beginRigidBodyIndex = 0; |
| 507 |
|
beginCutoffGroupIndex = 0; |
| 508 |
< |
|
| 508 |
> |
|
| 509 |
|
for(int i = 0; i < myNode; i++) { |
| 510 |
|
beginAtomIndex += NumAtomsInProc[i]; |
| 511 |
|
beginRigidBodyIndex += NumRigidBodiesInProc[i]; |
| 512 |
|
beginCutoffGroupIndex += NumCutoffGroupsInProc[i]; |
| 513 |
|
} |
| 514 |
< |
|
| 514 |
> |
|
| 515 |
|
#endif |
| 516 |
< |
|
| 516 |
> |
|
| 517 |
|
//rigidbody's index begins right after atom's |
| 518 |
|
beginRigidBodyIndex += info->getNGlobalAtoms(); |
| 519 |
< |
|
| 519 |
> |
|
| 520 |
|
for(mol = info->beginMolecule(mi); mol != NULL; |
| 521 |
|
mol = info->nextMolecule(mi)) { |
| 522 |
< |
|
| 522 |
> |
|
| 523 |
|
//local index(index in DataStorge) of atom is important |
| 524 |
|
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
| 525 |
|
atom->setGlobalIndex(beginAtomIndex++); |
| 526 |
|
} |
| 527 |
< |
|
| 527 |
> |
|
| 528 |
|
for(rb = mol->beginRigidBody(ri); rb != NULL; |
| 529 |
|
rb = mol->nextRigidBody(ri)) { |
| 530 |
|
rb->setGlobalIndex(beginRigidBodyIndex++); |
| 531 |
|
} |
| 532 |
< |
|
| 532 |
> |
|
| 533 |
|
//local index of cutoff group is trivial, it only depends on the order of travesing |
| 534 |
|
for(cg = mol->beginCutoffGroup(ci); cg != NULL; |
| 535 |
|
cg = mol->nextCutoffGroup(ci)) { |
| 536 |
|
cg->setGlobalIndex(beginCutoffGroupIndex++); |
| 537 |
|
} |
| 538 |
|
} |
| 539 |
< |
|
| 539 |
> |
|
| 540 |
|
//fill globalGroupMembership |
| 541 |
|
std::vector<int> globalGroupMembership(info->getNGlobalAtoms(), 0); |
| 542 |
|
for(mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) { |
| 543 |
|
for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) { |
| 544 |
< |
|
| 544 |
> |
|
| 545 |
|
for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) { |
| 546 |
|
globalGroupMembership[atom->getGlobalIndex()] = cg->getGlobalIndex(); |
| 547 |
|
} |
| 548 |
< |
|
| 548 |
> |
|
| 549 |
|
} |
| 550 |
|
} |
| 551 |
< |
|
| 551 |
> |
|
| 552 |
|
#ifdef IS_MPI |
| 553 |
|
// Since the globalGroupMembership has been zero filled and we've only |
| 554 |
|
// poked values into the atoms we know, we can do an Allreduce |
| 562 |
|
#else |
| 563 |
|
info->setGlobalGroupMembership(globalGroupMembership); |
| 564 |
|
#endif |
| 565 |
< |
|
| 565 |
> |
|
| 566 |
|
//fill molMembership |
| 567 |
|
std::vector<int> globalMolMembership(info->getNGlobalAtoms(), 0); |
| 568 |
|
|
| 569 |
|
for(mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) { |
| 570 |
< |
|
| 570 |
> |
|
| 571 |
|
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
| 572 |
|
globalMolMembership[atom->getGlobalIndex()] = mol->getGlobalIndex(); |
| 573 |
|
} |
| 574 |
|
} |
| 575 |
< |
|
| 575 |
> |
|
| 576 |
|
#ifdef IS_MPI |
| 577 |
|
std::vector<int> tmpMolMembership(nGlobalAtoms, 0); |
| 578 |
< |
|
| 578 |
> |
|
| 579 |
|
MPI_Allreduce(&globalMolMembership[0], &tmpMolMembership[0], nGlobalAtoms, |
| 580 |
|
MPI_INT, MPI_SUM, MPI_COMM_WORLD); |
| 581 |
|
|
| 583 |
|
#else |
| 584 |
|
info->setGlobalMolMembership(globalMolMembership); |
| 585 |
|
#endif |
| 586 |
< |
|
| 586 |
> |
|
| 587 |
|
} |
| 588 |
< |
|
| 588 |
> |
|
| 589 |
|
void SimCreator::loadCoordinates(SimInfo* info) { |
| 590 |
|
Globals* simParams; |
| 591 |
|
simParams = info->getSimParams(); |
| 596 |
|
painCave.isFatal = 1;; |
| 597 |
|
simError(); |
| 598 |
|
} |
| 599 |
< |
|
| 599 |
> |
|
| 600 |
|
DumpReader reader(info, simParams->getInitialConfig()); |
| 601 |
|
int nframes = reader.getNFrames(); |
| 602 |
< |
|
| 602 |
> |
|
| 603 |
|
if (nframes > 0) { |
| 604 |
|
reader.readFrame(nframes - 1); |
| 605 |
|
} else { |
| 606 |
|
//invalid initial coordinate file |
| 607 |
< |
sprintf(painCave.errMsg, "Initial configuration file %s should at least contain one frame\n", |
| 607 |
> |
sprintf(painCave.errMsg, |
| 608 |
> |
"Initial configuration file %s should at least contain one frame\n", |
| 609 |
|
simParams->getInitialConfig()); |
| 610 |
|
painCave.isFatal = 1; |
| 611 |
|
simError(); |
| 612 |
|
} |
| 613 |
< |
|
| 613 |
> |
|
| 614 |
|
//copy the current snapshot to previous snapshot |
| 615 |
|
info->getSnapshotManager()->advance(); |
| 616 |
|
} |
| 617 |
< |
|
| 617 |
> |
|
| 618 |
|
} //end namespace oopse |
| 619 |
|
|
| 620 |
|
|
