| 1 |
/* |
| 2 |
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
| 3 |
* |
| 4 |
* The University of Notre Dame grants you ("Licensee") a |
| 5 |
* non-exclusive, royalty free, license to use, modify and |
| 6 |
* redistribute this software in source and binary code form, provided |
| 7 |
* that the following conditions are met: |
| 8 |
* |
| 9 |
* 1. Acknowledgement of the program authors must be made in any |
| 10 |
* publication of scientific results based in part on use of the |
| 11 |
* program. An acceptable form of acknowledgement is citation of |
| 12 |
* the article in which the program was described (Matthew |
| 13 |
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
* Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
* |
| 18 |
* 2. Redistributions of source code must retain the above copyright |
| 19 |
* notice, this list of conditions and the following disclaimer. |
| 20 |
* |
| 21 |
* 3. Redistributions in binary form must reproduce the above copyright |
| 22 |
* notice, this list of conditions and the following disclaimer in the |
| 23 |
* documentation and/or other materials provided with the |
| 24 |
* distribution. |
| 25 |
* |
| 26 |
* This software is provided "AS IS," without a warranty of any |
| 27 |
* kind. All express or implied conditions, representations and |
| 28 |
* warranties, including any implied warranty of merchantability, |
| 29 |
* fitness for a particular purpose or non-infringement, are hereby |
| 30 |
* excluded. The University of Notre Dame and its licensors shall not |
| 31 |
* be liable for any damages suffered by licensee as a result of |
| 32 |
* using, modifying or distributing the software or its |
| 33 |
* derivatives. In no event will the University of Notre Dame or its |
| 34 |
* licensors be liable for any lost revenue, profit or data, or for |
| 35 |
* direct, indirect, special, consequential, incidental or punitive |
| 36 |
* damages, however caused and regardless of the theory of liability, |
| 37 |
* arising out of the use of or inability to use software, even if the |
| 38 |
* University of Notre Dame has been advised of the possibility of |
| 39 |
* such damages. |
| 40 |
*/ |
| 41 |
|
| 42 |
#include "integrators/RNEMD.hpp" |
| 43 |
#include "math/Vector3.hpp" |
| 44 |
#include "math/SquareMatrix3.hpp" |
| 45 |
#include "primitives/Molecule.hpp" |
| 46 |
#include "primitives/StuntDouble.hpp" |
| 47 |
#include "utils/OOPSEConstant.hpp" |
| 48 |
#include "utils/Tuple.hpp" |
| 49 |
|
| 50 |
#ifndef IS_MPI |
| 51 |
#include "math/SeqRandNumGen.hpp" |
| 52 |
#else |
| 53 |
#include "math/ParallelRandNumGen.hpp" |
| 54 |
#endif |
| 55 |
|
| 56 |
#define HONKING_LARGE_VALUE 1.0e10 |
| 57 |
|
| 58 |
namespace oopse { |
| 59 |
|
| 60 |
RNEMD::RNEMD(SimInfo* info) : info_(info), evaluator_(info), seleMan_(info), usePeriodicBoundaryConditions_(info->getSimParams()->getUsePeriodicBoundaryConditions()) { |
| 61 |
|
| 62 |
int seedValue; |
| 63 |
Globals * simParams = info->getSimParams(); |
| 64 |
|
| 65 |
stringToEnumMap_["Kinetic"] = rnemdKinetic; |
| 66 |
stringToEnumMap_["Px"] = rnemdPx; |
| 67 |
stringToEnumMap_["Py"] = rnemdPy; |
| 68 |
stringToEnumMap_["Pz"] = rnemdPz; |
| 69 |
stringToEnumMap_["Unknown"] = rnemdUnknown; |
| 70 |
|
| 71 |
rnemdObjectSelection_ = simParams->getRNEMD_objectSelection(); |
| 72 |
evaluator_.loadScriptString(rnemdObjectSelection_); |
| 73 |
seleMan_.setSelectionSet(evaluator_.evaluate()); |
| 74 |
|
| 75 |
|
| 76 |
// do some sanity checking |
| 77 |
|
| 78 |
int selectionCount = seleMan_.getSelectionCount(); |
| 79 |
int nIntegrable = info->getNGlobalIntegrableObjects(); |
| 80 |
|
| 81 |
if (selectionCount > nIntegrable) { |
| 82 |
sprintf(painCave.errMsg, |
| 83 |
"RNEMD warning: The current RNEMD_objectSelection,\n" |
| 84 |
"\t\t%s\n" |
| 85 |
"\thas resulted in %d selected objects. However,\n" |
| 86 |
"\tthe total number of integrable objects in the system\n" |
| 87 |
"\tis only %d. This is almost certainly not what you want\n" |
| 88 |
"\tto do. A likely cause of this is forgetting the _RB_0\n" |
| 89 |
"\tselector in the selection script!\n", |
| 90 |
rnemdObjectSelection_.c_str(), |
| 91 |
selectionCount, nIntegrable); |
| 92 |
painCave.isFatal = 0; |
| 93 |
simError(); |
| 94 |
|
| 95 |
} |
| 96 |
|
| 97 |
const std::string st = simParams->getRNEMD_swapType(); |
| 98 |
|
| 99 |
std::map<std::string, RNEMDTypeEnum>::iterator i; |
| 100 |
i = stringToEnumMap_.find(st); |
| 101 |
rnemdType_ = (i == stringToEnumMap_.end()) ? RNEMD::rnemdUnknown : i->second; |
| 102 |
|
| 103 |
set_RNEMD_swapTime(simParams->getRNEMD_swapTime()); |
| 104 |
set_RNEMD_nBins(simParams->getRNEMD_nBins()); |
| 105 |
exchangeSum_ = 0.0; |
| 106 |
|
| 107 |
#ifndef IS_MPI |
| 108 |
if (simParams->haveSeed()) { |
| 109 |
seedValue = simParams->getSeed(); |
| 110 |
randNumGen_ = new SeqRandNumGen(seedValue); |
| 111 |
}else { |
| 112 |
randNumGen_ = new SeqRandNumGen(); |
| 113 |
} |
| 114 |
#else |
| 115 |
if (simParams->haveSeed()) { |
| 116 |
seedValue = simParams->getSeed(); |
| 117 |
randNumGen_ = new ParallelRandNumGen(seedValue); |
| 118 |
}else { |
| 119 |
randNumGen_ = new ParallelRandNumGen(); |
| 120 |
} |
| 121 |
#endif |
| 122 |
} |
| 123 |
|
| 124 |
RNEMD::~RNEMD() { |
| 125 |
delete randNumGen_; |
| 126 |
} |
| 127 |
|
| 128 |
void RNEMD::doSwap() { |
| 129 |
int midBin = nBins_ / 2; |
| 130 |
|
| 131 |
Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 132 |
Mat3x3d hmat = currentSnap_->getHmat(); |
| 133 |
|
| 134 |
seleMan_.setSelectionSet(evaluator_.evaluate()); |
| 135 |
|
| 136 |
int selei; |
| 137 |
StuntDouble* sd; |
| 138 |
int idx; |
| 139 |
|
| 140 |
RealType min_val; |
| 141 |
bool min_found = false; |
| 142 |
StuntDouble* min_sd; |
| 143 |
|
| 144 |
RealType max_val; |
| 145 |
bool max_found = false; |
| 146 |
StuntDouble* max_sd; |
| 147 |
|
| 148 |
for (sd = seleMan_.beginSelected(selei); sd != NULL; |
| 149 |
sd = seleMan_.nextSelected(selei)) { |
| 150 |
|
| 151 |
idx = sd->getLocalIndex(); |
| 152 |
|
| 153 |
Vector3d pos = sd->getPos(); |
| 154 |
|
| 155 |
// wrap the stuntdouble's position back into the box: |
| 156 |
|
| 157 |
if (usePeriodicBoundaryConditions_) |
| 158 |
currentSnap_->wrapVector(pos); |
| 159 |
|
| 160 |
// which bin is this stuntdouble in? |
| 161 |
// wrapped positions are in the range [-0.5*hmat(2,2), +0.5*hmat(2,2)] |
| 162 |
|
| 163 |
int binNo = int(nBins_ * (pos.z() / hmat(2,2) + 0.5)) % nBins_; |
| 164 |
|
| 165 |
|
| 166 |
// if we're in bin 0 or the middleBin |
| 167 |
if (binNo == 0 || binNo == midBin) { |
| 168 |
|
| 169 |
RealType mass = sd->getMass(); |
| 170 |
Vector3d vel = sd->getVel(); |
| 171 |
RealType value; |
| 172 |
|
| 173 |
switch(rnemdType_) { |
| 174 |
case rnemdKinetic : |
| 175 |
|
| 176 |
value = mass * (vel[0]*vel[0] + vel[1]*vel[1] + |
| 177 |
vel[2]*vel[2]); |
| 178 |
if (sd->isDirectional()) { |
| 179 |
Vector3d angMom = sd->getJ(); |
| 180 |
Mat3x3d I = sd->getI(); |
| 181 |
|
| 182 |
if (sd->isLinear()) { |
| 183 |
int i = sd->linearAxis(); |
| 184 |
int j = (i + 1) % 3; |
| 185 |
int k = (i + 2) % 3; |
| 186 |
value += angMom[j] * angMom[j] / I(j, j) + |
| 187 |
angMom[k] * angMom[k] / I(k, k); |
| 188 |
} else { |
| 189 |
value += angMom[0]*angMom[0]/I(0, 0) |
| 190 |
+ angMom[1]*angMom[1]/I(1, 1) |
| 191 |
+ angMom[2]*angMom[2]/I(2, 2); |
| 192 |
} |
| 193 |
} |
| 194 |
value = value * 0.5 / OOPSEConstant::energyConvert; |
| 195 |
break; |
| 196 |
case rnemdPx : |
| 197 |
value = mass * vel[0]; |
| 198 |
break; |
| 199 |
case rnemdPy : |
| 200 |
value = mass * vel[1]; |
| 201 |
break; |
| 202 |
case rnemdPz : |
| 203 |
value = mass * vel[2]; |
| 204 |
break; |
| 205 |
case rnemdUnknown : |
| 206 |
default : |
| 207 |
break; |
| 208 |
} |
| 209 |
|
| 210 |
if (binNo == 0) { |
| 211 |
if (!min_found) { |
| 212 |
min_val = value; |
| 213 |
min_sd = sd; |
| 214 |
min_found = true; |
| 215 |
} else { |
| 216 |
if (min_val > value) { |
| 217 |
min_val = value; |
| 218 |
min_sd = sd; |
| 219 |
} |
| 220 |
} |
| 221 |
} else { |
| 222 |
if (!max_found) { |
| 223 |
max_val = value; |
| 224 |
max_sd = sd; |
| 225 |
max_found = true; |
| 226 |
} else { |
| 227 |
if (max_val < value) { |
| 228 |
max_val = value; |
| 229 |
max_sd = sd; |
| 230 |
} |
| 231 |
} |
| 232 |
} |
| 233 |
} |
| 234 |
} |
| 235 |
|
| 236 |
#ifdef IS_MPI |
| 237 |
int nProc, worldRank; |
| 238 |
|
| 239 |
nProc = MPI::COMM_WORLD.Get_size(); |
| 240 |
worldRank = MPI::COMM_WORLD.Get_rank(); |
| 241 |
|
| 242 |
bool my_min_found = min_found; |
| 243 |
bool my_max_found = max_found; |
| 244 |
|
| 245 |
// Even if we didn't find a minimum, did someone else? |
| 246 |
MPI::COMM_WORLD.Allreduce(&my_min_found, &min_found, |
| 247 |
1, MPI::BOOL, MPI::LAND); |
| 248 |
|
| 249 |
// Even if we didn't find a maximum, did someone else? |
| 250 |
MPI::COMM_WORLD.Allreduce(&my_max_found, &max_found, |
| 251 |
1, MPI::BOOL, MPI::LAND); |
| 252 |
|
| 253 |
struct { |
| 254 |
RealType val; |
| 255 |
int rank; |
| 256 |
} max_vals, min_vals; |
| 257 |
|
| 258 |
if (min_found) { |
| 259 |
if (my_min_found) |
| 260 |
min_vals.val = min_val; |
| 261 |
else |
| 262 |
min_vals.val = HONKING_LARGE_VALUE; |
| 263 |
|
| 264 |
min_vals.rank = worldRank; |
| 265 |
|
| 266 |
// Who had the minimum? |
| 267 |
MPI::COMM_WORLD.Allreduce(&min_vals, &min_vals, |
| 268 |
1, MPI::REALTYPE_INT, MPI::MINLOC); |
| 269 |
min_val = min_vals.val; |
| 270 |
} |
| 271 |
|
| 272 |
if (max_found) { |
| 273 |
if (my_max_found) |
| 274 |
max_vals.val = max_val; |
| 275 |
else |
| 276 |
max_vals.val = -HONKING_LARGE_VALUE; |
| 277 |
|
| 278 |
max_vals.rank = worldRank; |
| 279 |
|
| 280 |
// Who had the maximum? |
| 281 |
MPI::COMM_WORLD.Allreduce(&max_vals, &max_vals, |
| 282 |
1, MPI::REALTYPE_INT, MPI::MAXLOC); |
| 283 |
max_val = max_vals.val; |
| 284 |
} |
| 285 |
#endif |
| 286 |
|
| 287 |
if (max_found && min_found) { |
| 288 |
if (min_val< max_val) { |
| 289 |
|
| 290 |
#ifdef IS_MPI |
| 291 |
if (max_vals.rank == worldRank && min_vals.rank == worldRank) { |
| 292 |
// I have both maximum and minimum, so proceed like a single |
| 293 |
// processor version: |
| 294 |
#endif |
| 295 |
// objects to be swapped: velocity & angular velocity |
| 296 |
Vector3d min_vel = min_sd->getVel(); |
| 297 |
Vector3d max_vel = max_sd->getVel(); |
| 298 |
RealType temp_vel; |
| 299 |
|
| 300 |
switch(rnemdType_) { |
| 301 |
case rnemdKinetic : |
| 302 |
min_sd->setVel(max_vel); |
| 303 |
max_sd->setVel(min_vel); |
| 304 |
if (min_sd->isDirectional() && max_sd->isDirectional()) { |
| 305 |
Vector3d min_angMom = min_sd->getJ(); |
| 306 |
Vector3d max_angMom = max_sd->getJ(); |
| 307 |
min_sd->setJ(max_angMom); |
| 308 |
max_sd->setJ(min_angMom); |
| 309 |
} |
| 310 |
break; |
| 311 |
case rnemdPx : |
| 312 |
temp_vel = min_vel.x(); |
| 313 |
min_vel.x() = max_vel.x(); |
| 314 |
max_vel.x() = temp_vel; |
| 315 |
min_sd->setVel(min_vel); |
| 316 |
max_sd->setVel(max_vel); |
| 317 |
break; |
| 318 |
case rnemdPy : |
| 319 |
temp_vel = min_vel.y(); |
| 320 |
min_vel.y() = max_vel.y(); |
| 321 |
max_vel.y() = temp_vel; |
| 322 |
min_sd->setVel(min_vel); |
| 323 |
max_sd->setVel(max_vel); |
| 324 |
break; |
| 325 |
case rnemdPz : |
| 326 |
temp_vel = min_vel.z(); |
| 327 |
min_vel.z() = max_vel.z(); |
| 328 |
max_vel.z() = temp_vel; |
| 329 |
min_sd->setVel(min_vel); |
| 330 |
max_sd->setVel(max_vel); |
| 331 |
break; |
| 332 |
case rnemdUnknown : |
| 333 |
default : |
| 334 |
break; |
| 335 |
} |
| 336 |
#ifdef IS_MPI |
| 337 |
// the rest of the cases only apply in parallel simulations: |
| 338 |
} else if (max_vals.rank == worldRank) { |
| 339 |
// I had the max, but not the minimum |
| 340 |
|
| 341 |
Vector3d min_vel; |
| 342 |
Vector3d max_vel = max_sd->getVel(); |
| 343 |
MPI::Status status; |
| 344 |
|
| 345 |
// point-to-point swap of the velocity vector |
| 346 |
MPI::COMM_WORLD.Sendrecv(max_vel.getArrayPointer(), 3, MPI::REALTYPE, |
| 347 |
min_vals.rank, 0, |
| 348 |
min_vel.getArrayPointer(), 3, MPI::REALTYPE, |
| 349 |
min_vals.rank, 0, status); |
| 350 |
|
| 351 |
switch(rnemdType_) { |
| 352 |
case rnemdKinetic : |
| 353 |
max_sd->setVel(min_vel); |
| 354 |
|
| 355 |
if (max_sd->isDirectional()) { |
| 356 |
Vector3d min_angMom; |
| 357 |
Vector3d max_angMom = max_sd->getJ(); |
| 358 |
|
| 359 |
// point-to-point swap of the angular momentum vector |
| 360 |
MPI::COMM_WORLD.Sendrecv(max_angMom.getArrayPointer(), 3, |
| 361 |
MPI::REALTYPE, min_vals.rank, 1, |
| 362 |
min_angMom.getArrayPointer(), 3, |
| 363 |
MPI::REALTYPE, min_vals.rank, 1, |
| 364 |
status); |
| 365 |
|
| 366 |
max_sd->setJ(min_angMom); |
| 367 |
} |
| 368 |
break; |
| 369 |
case rnemdPx : |
| 370 |
max_vel.x() = min_vel.x(); |
| 371 |
max_sd->setVel(max_vel); |
| 372 |
break; |
| 373 |
case rnemdPy : |
| 374 |
max_vel.y() = min_vel.y(); |
| 375 |
max_sd->setVel(max_vel); |
| 376 |
break; |
| 377 |
case rnemdPz : |
| 378 |
max_vel.z() = min_vel.z(); |
| 379 |
max_sd->setVel(max_vel); |
| 380 |
break; |
| 381 |
case rnemdUnknown : |
| 382 |
default : |
| 383 |
break; |
| 384 |
} |
| 385 |
} else if (min_vals.rank == worldRank) { |
| 386 |
// I had the minimum but not the maximum: |
| 387 |
|
| 388 |
Vector3d max_vel; |
| 389 |
Vector3d min_vel = min_sd->getVel(); |
| 390 |
MPI::Status status; |
| 391 |
|
| 392 |
// point-to-point swap of the velocity vector |
| 393 |
MPI::COMM_WORLD.Sendrecv(min_vel.getArrayPointer(), 3, MPI::REALTYPE, |
| 394 |
max_vals.rank, 0, |
| 395 |
max_vel.getArrayPointer(), 3, MPI::REALTYPE, |
| 396 |
max_vals.rank, 0, status); |
| 397 |
|
| 398 |
switch(rnemdType_) { |
| 399 |
case rnemdKinetic : |
| 400 |
min_sd->setVel(max_vel); |
| 401 |
|
| 402 |
if (min_sd->isDirectional()) { |
| 403 |
Vector3d min_angMom = min_sd->getJ(); |
| 404 |
Vector3d max_angMom; |
| 405 |
|
| 406 |
// point-to-point swap of the angular momentum vector |
| 407 |
MPI::COMM_WORLD.Sendrecv(min_angMom.getArrayPointer(), 3, |
| 408 |
MPI::REALTYPE, max_vals.rank, 1, |
| 409 |
max_angMom.getArrayPointer(), 3, |
| 410 |
MPI::REALTYPE, max_vals.rank, 1, |
| 411 |
status); |
| 412 |
|
| 413 |
min_sd->setJ(max_angMom); |
| 414 |
} |
| 415 |
break; |
| 416 |
case rnemdPx : |
| 417 |
min_vel.x() = max_vel.x(); |
| 418 |
min_sd->setVel(min_vel); |
| 419 |
break; |
| 420 |
case rnemdPy : |
| 421 |
min_vel.y() = max_vel.y(); |
| 422 |
min_sd->setVel(min_vel); |
| 423 |
break; |
| 424 |
case rnemdPz : |
| 425 |
min_vel.z() = max_vel.z(); |
| 426 |
min_sd->setVel(min_vel); |
| 427 |
break; |
| 428 |
case rnemdUnknown : |
| 429 |
default : |
| 430 |
break; |
| 431 |
} |
| 432 |
} |
| 433 |
#endif |
| 434 |
exchangeSum_ += max_val - min_val; |
| 435 |
} else { |
| 436 |
std::cerr << "exchange NOT performed.\nmin_val > max_val.\n"; |
| 437 |
} |
| 438 |
} else { |
| 439 |
std::cerr << "exchange NOT performed.\none of the two slabs empty.\n"; |
| 440 |
} |
| 441 |
|
| 442 |
} |
| 443 |
|
| 444 |
void RNEMD::getStatus() { |
| 445 |
|
| 446 |
Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 447 |
Mat3x3d hmat = currentSnap_->getHmat(); |
| 448 |
Stats& stat = currentSnap_->statData; |
| 449 |
RealType time = currentSnap_->getTime(); |
| 450 |
|
| 451 |
stat[Stats::RNEMD_SWAP_TOTAL] = exchangeSum_; |
| 452 |
|
| 453 |
seleMan_.setSelectionSet(evaluator_.evaluate()); |
| 454 |
|
| 455 |
int selei; |
| 456 |
StuntDouble* sd; |
| 457 |
int idx; |
| 458 |
|
| 459 |
std::vector<RealType> valueHist(nBins_, 0.0); // keeps track of what's |
| 460 |
// being averaged |
| 461 |
std::vector<int> valueCount(nBins_, 0); // keeps track of the |
| 462 |
// number of degrees of |
| 463 |
// freedom being averaged |
| 464 |
|
| 465 |
for (sd = seleMan_.beginSelected(selei); sd != NULL; |
| 466 |
sd = seleMan_.nextSelected(selei)) { |
| 467 |
|
| 468 |
idx = sd->getLocalIndex(); |
| 469 |
|
| 470 |
Vector3d pos = sd->getPos(); |
| 471 |
|
| 472 |
// wrap the stuntdouble's position back into the box: |
| 473 |
|
| 474 |
if (usePeriodicBoundaryConditions_) |
| 475 |
currentSnap_->wrapVector(pos); |
| 476 |
|
| 477 |
// which bin is this stuntdouble in? |
| 478 |
// wrapped positions are in the range [-0.5*hmat(2,2), +0.5*hmat(2,2)] |
| 479 |
|
| 480 |
int binNo = int(nBins_ * (pos.z() / hmat(2,2) + 0.5)) % nBins_; |
| 481 |
|
| 482 |
RealType mass = sd->getMass(); |
| 483 |
Vector3d vel = sd->getVel(); |
| 484 |
RealType value; |
| 485 |
|
| 486 |
switch(rnemdType_) { |
| 487 |
case rnemdKinetic : |
| 488 |
|
| 489 |
value = mass * (vel[0]*vel[0] + vel[1]*vel[1] + |
| 490 |
vel[2]*vel[2]); |
| 491 |
|
| 492 |
valueCount[binNo] += 3; |
| 493 |
if (sd->isDirectional()) { |
| 494 |
Vector3d angMom = sd->getJ(); |
| 495 |
Mat3x3d I = sd->getI(); |
| 496 |
|
| 497 |
if (sd->isLinear()) { |
| 498 |
int i = sd->linearAxis(); |
| 499 |
int j = (i + 1) % 3; |
| 500 |
int k = (i + 2) % 3; |
| 501 |
value += angMom[j] * angMom[j] / I(j, j) + |
| 502 |
angMom[k] * angMom[k] / I(k, k); |
| 503 |
|
| 504 |
valueCount[binNo] +=2; |
| 505 |
|
| 506 |
} else { |
| 507 |
value += angMom[0]*angMom[0]/I(0, 0) |
| 508 |
+ angMom[1]*angMom[1]/I(1, 1) |
| 509 |
+ angMom[2]*angMom[2]/I(2, 2); |
| 510 |
valueCount[binNo] +=3; |
| 511 |
} |
| 512 |
} |
| 513 |
value = value / OOPSEConstant::energyConvert / OOPSEConstant::kb; |
| 514 |
|
| 515 |
break; |
| 516 |
case rnemdPx : |
| 517 |
value = mass * vel[0]; |
| 518 |
valueCount[binNo]++; |
| 519 |
break; |
| 520 |
case rnemdPy : |
| 521 |
value = mass * vel[1]; |
| 522 |
valueCount[binNo]++; |
| 523 |
break; |
| 524 |
case rnemdPz : |
| 525 |
value = mass * vel[2]; |
| 526 |
valueCount[binNo]++; |
| 527 |
break; |
| 528 |
case rnemdUnknown : |
| 529 |
default : |
| 530 |
break; |
| 531 |
} |
| 532 |
valueHist[binNo] += value; |
| 533 |
} |
| 534 |
|
| 535 |
#ifdef IS_MPI |
| 536 |
|
| 537 |
// all processors have the same number of bins, and STL vectors pack their |
| 538 |
// arrays, so in theory, this should be safe: |
| 539 |
|
| 540 |
MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &valueHist[0], |
| 541 |
nBins_, MPI::REALTYPE, MPI::SUM); |
| 542 |
MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &valueCount[0], |
| 543 |
nBins_, MPI::INT, MPI::SUM); |
| 544 |
|
| 545 |
// If we're the root node, should we print out the results |
| 546 |
int worldRank = MPI::COMM_WORLD.Get_rank(); |
| 547 |
if (worldRank == 0) { |
| 548 |
#endif |
| 549 |
|
| 550 |
std::cout << time; |
| 551 |
for (int j = 0; j < nBins_; j++) |
| 552 |
std::cout << "\t" << valueHist[j] / (RealType)valueCount[j]; |
| 553 |
std::cout << "\n"; |
| 554 |
|
| 555 |
#ifdef IS_MPI |
| 556 |
} |
| 557 |
#endif |
| 558 |
} |
| 559 |
} |
