| 53 |
|
#include "math/ParallelRandNumGen.hpp" |
| 54 |
|
#endif |
| 55 |
|
|
| 56 |
< |
/* Remove me after testing*/ |
| 57 |
< |
/* |
| 58 |
< |
#include <cstdio> |
| 59 |
< |
#include <iostream> |
| 60 |
< |
*/ |
| 61 |
< |
/*End remove me*/ |
| 56 |
> |
#define HONKING_LARGE_VALUE 1.0e10 |
| 57 |
|
|
| 58 |
|
namespace oopse { |
| 59 |
|
|
| 69 |
|
stringToEnumMap_["Unknown"] = rnemdUnknown; |
| 70 |
|
|
| 71 |
|
rnemdObjectSelection_ = simParams->getRNEMD_objectSelection(); |
| 77 |
– |
|
| 78 |
– |
std::cerr << "calling evaluator with " << rnemdObjectSelection_ << "\n"; |
| 72 |
|
evaluator_.loadScriptString(rnemdObjectSelection_); |
| 73 |
< |
std::cerr << "done\n"; |
| 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 |
|
|
| 103 |
|
set_RNEMD_swapTime(simParams->getRNEMD_swapTime()); |
| 104 |
|
set_RNEMD_nBins(simParams->getRNEMD_nBins()); |
| 105 |
|
exchangeSum_ = 0.0; |
| 91 |
– |
counter_ = 0; //added by shenyu |
| 92 |
– |
//profile_.open("profile", std::ios::out); |
| 106 |
|
|
| 107 |
|
#ifndef IS_MPI |
| 108 |
|
if (simParams->haveSeed()) { |
| 123 |
|
|
| 124 |
|
RNEMD::~RNEMD() { |
| 125 |
|
delete randNumGen_; |
| 113 |
– |
//profile_.close(); |
| 126 |
|
} |
| 127 |
|
|
| 128 |
|
void RNEMD::doSwap() { |
| 117 |
– |
//std::cerr << "in RNEMD!\n"; |
| 118 |
– |
//std::cerr << "nBins = " << nBins_ << "\n"; |
| 129 |
|
int midBin = nBins_ / 2; |
| 120 |
– |
//std::cerr << "midBin = " << midBin << "\n"; |
| 121 |
– |
//std::cerr << "swapTime = " << swapTime_ << "\n"; |
| 122 |
– |
//std::cerr << "swapType = " << rnemdType_ << "\n"; |
| 123 |
– |
//std::cerr << "selection = " << rnemdObjectSelection_ << "\n"; |
| 130 |
|
|
| 131 |
|
Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 132 |
|
Mat3x3d hmat = currentSnap_->getHmat(); |
| 133 |
|
|
| 128 |
– |
//std::cerr << "hmat = " << hmat << "\n"; |
| 129 |
– |
|
| 134 |
|
seleMan_.setSelectionSet(evaluator_.evaluate()); |
| 135 |
|
|
| 132 |
– |
//std::cerr << "selectionCount = " << seleMan_.getSelectionCount() << "\n\n"; |
| 133 |
– |
|
| 136 |
|
int selei; |
| 137 |
|
StuntDouble* sd; |
| 138 |
|
int idx; |
| 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_-1) * (pos.z() + 0.5*hmat(2,2)) / hmat(2,2)); |
| 163 |
> |
int binNo = int(nBins_ * (pos.z() / hmat(2,2) + 0.5)) % nBins_; |
| 164 |
|
|
| 163 |
– |
//std::cerr << "pos.z() = " << pos.z() << " bin = " << binNo << "\n"; |
| 165 |
|
|
| 166 |
|
// if we're in bin 0 or the middleBin |
| 167 |
|
if (binNo == 0 || binNo == midBin) { |
| 175 |
|
|
| 176 |
|
value = mass * (vel[0]*vel[0] + vel[1]*vel[1] + |
| 177 |
|
vel[2]*vel[2]); |
| 177 |
– |
|
| 178 |
|
if (sd->isDirectional()) { |
| 179 |
|
Vector3d angMom = sd->getJ(); |
| 180 |
|
Mat3x3d I = sd->getI(); |
| 232 |
|
} |
| 233 |
|
} |
| 234 |
|
} |
| 235 |
< |
//std::cerr << "smallest value = " << min_val << "\n"; |
| 236 |
< |
//std::cerr << "largest value = " << max_val << "\n"; |
| 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 |
< |
// missing: swap information in parallel |
| 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 |
< |
Vector3d min_vel = min_sd->getVel(); |
| 290 |
< |
Vector3d max_vel = max_sd->getVel(); |
| 291 |
< |
RealType temp_vel; |
| 292 |
< |
switch(rnemdType_) { |
| 293 |
< |
case rnemdKinetic : |
| 294 |
< |
min_sd->setVel(max_vel); |
| 295 |
< |
max_sd->setVel(min_vel); |
| 296 |
< |
if (min_sd->isDirectional() && max_sd->isDirectional()) { |
| 297 |
< |
Vector3d min_angMom = min_sd->getJ(); |
| 298 |
< |
Vector3d max_angMom = max_sd->getJ(); |
| 299 |
< |
min_sd->setJ(max_angMom); |
| 300 |
< |
max_sd->setJ(min_angMom); |
| 301 |
< |
} |
| 302 |
< |
break; |
| 303 |
< |
case rnemdPx : |
| 304 |
< |
temp_vel = min_vel.x(); |
| 305 |
< |
min_vel.x() = max_vel.x(); |
| 306 |
< |
max_vel.x() = temp_vel; |
| 307 |
< |
min_sd->setVel(min_vel); |
| 308 |
< |
max_sd->setVel(max_vel); |
| 309 |
< |
break; |
| 310 |
< |
case rnemdPy : |
| 311 |
< |
temp_vel = min_vel.y(); |
| 312 |
< |
min_vel.y() = max_vel.y(); |
| 313 |
< |
max_vel.y() = temp_vel; |
| 314 |
< |
min_sd->setVel(min_vel); |
| 315 |
< |
max_sd->setVel(max_vel); |
| 316 |
< |
break; |
| 317 |
< |
case rnemdPz : |
| 318 |
< |
temp_vel = min_vel.z(); |
| 319 |
< |
min_vel.z() = max_vel.z(); |
| 320 |
< |
max_vel.z() = temp_vel; |
| 321 |
< |
min_sd->setVel(min_vel); |
| 322 |
< |
max_sd->setVel(max_vel); |
| 323 |
< |
break; |
| 324 |
< |
case rnemdUnknown : |
| 325 |
< |
default : |
| 326 |
< |
break; |
| 327 |
< |
} |
| 328 |
< |
exchangeSum_ += max_val - min_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"; |
| 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 |
< |
std::cerr << "exchangeSum = " << exchangeSum_ << "\n"; |
| 441 |
> |
|
| 442 |
|
} |
| 443 |
< |
|
| 443 |
> |
|
| 444 |
|
void RNEMD::getStatus() { |
| 292 |
– |
//std::cerr << "in RNEMD!\n"; |
| 293 |
– |
//std::cerr << "nBins = " << nBins_ << "\n"; |
| 294 |
– |
int midBin = nBins_ / 2; |
| 295 |
– |
//std::cerr << "midBin = " << midBin << "\n"; |
| 296 |
– |
//std::cerr << "swapTime = " << swapTime_ << "\n"; |
| 297 |
– |
//std::cerr << "exchangeSum = " << exchangeSum_ << "\n"; |
| 298 |
– |
//std::cerr << "swapType = " << rnemdType_ << "\n"; |
| 299 |
– |
//std::cerr << "selection = " << rnemdObjectSelection_ << "\n"; |
| 445 |
|
|
| 446 |
|
Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 447 |
|
Mat3x3d hmat = currentSnap_->getHmat(); |
| 448 |
+ |
Stats& stat = currentSnap_->statData; |
| 449 |
+ |
RealType time = currentSnap_->getTime(); |
| 450 |
|
|
| 451 |
< |
//std::cerr << "hmat = " << hmat << "\n"; |
| 451 |
> |
stat[Stats::RNEMD_SWAP_TOTAL] = exchangeSum_; |
| 452 |
|
|
| 453 |
|
seleMan_.setSelectionSet(evaluator_.evaluate()); |
| 454 |
|
|
| 308 |
– |
//std::cerr << "selectionCount = " << seleMan_.getSelectionCount() << "\n\n"; |
| 309 |
– |
|
| 455 |
|
int selei; |
| 456 |
|
StuntDouble* sd; |
| 457 |
|
int idx; |
| 313 |
– |
/* |
| 314 |
– |
RealType min_val; |
| 315 |
– |
bool min_found = false; |
| 316 |
– |
StuntDouble* min_sd; |
| 458 |
|
|
| 459 |
< |
RealType max_val; |
| 460 |
< |
bool max_found = false; |
| 461 |
< |
StuntDouble* max_sd; |
| 462 |
< |
*/ |
| 463 |
< |
std::vector<RealType> valueHist; // keeps track of what's being averaged |
| 464 |
< |
std::vector<int> valueCount; // keeps track of the number of degrees of |
| 324 |
< |
// freedom being averaged |
| 325 |
< |
valueHist.resize(nBins_); |
| 326 |
< |
valueCount.resize(nBins_); |
| 327 |
< |
//do they initialize themselves to zero automatically? |
| 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 |
|
|
| 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_-1) * (pos.z()+0.5*hmat(2,2)) / hmat(2,2)); |
| 480 |
> |
int binNo = int(nBins_ * (pos.z() / hmat(2,2) + 0.5)) % nBins_; |
| 481 |
|
|
| 345 |
– |
//std::cerr << "pos.z() = " << pos.z() << " bin = " << binNo << "\n"; |
| 346 |
– |
|
| 482 |
|
RealType mass = sd->getMass(); |
| 483 |
|
Vector3d vel = sd->getVel(); |
| 349 |
– |
//std::cerr << "mass = " << mass << " vel = " << vel << "\n"; |
| 484 |
|
RealType value; |
| 485 |
|
|
| 486 |
|
switch(rnemdType_) { |
| 490 |
|
vel[2]*vel[2]); |
| 491 |
|
|
| 492 |
|
valueCount[binNo] += 3; |
| 359 |
– |
|
| 493 |
|
if (sd->isDirectional()) { |
| 494 |
|
Vector3d angMom = sd->getJ(); |
| 495 |
|
Mat3x3d I = sd->getI(); |
| 503 |
|
|
| 504 |
|
valueCount[binNo] +=2; |
| 505 |
|
|
| 506 |
< |
} else { |
| 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; |
| 378 |
– |
|
| 511 |
|
} |
| 512 |
|
} |
| 513 |
< |
//std::cerr <<"this value = " << value << "\n"; |
| 514 |
< |
value *= 0.5 / OOPSEConstant::energyConvert; // get it in kcal / mol |
| 383 |
< |
value *= 2.0 / OOPSEConstant::kb; // convert to temperature |
| 384 |
< |
//std::cerr <<"this value = " << value << "\n"; |
| 513 |
> |
value = value / OOPSEConstant::energyConvert / OOPSEConstant::kb; |
| 514 |
> |
|
| 515 |
|
break; |
| 516 |
|
case rnemdPx : |
| 517 |
|
value = mass * vel[0]; |
| 529 |
|
default : |
| 530 |
|
break; |
| 531 |
|
} |
| 402 |
– |
//std::cerr << "bin = " << binNo << " value = " << value ; |
| 532 |
|
valueHist[binNo] += value; |
| 404 |
– |
//std::cerr << " hist = " << valueHist[binNo] << " count = " << valueCount[binNo] << "\n"; |
| 533 |
|
} |
| 534 |
< |
|
| 535 |
< |
std::cout << counter_++; |
| 536 |
< |
for (int j = 0; j < nBins_; j++) |
| 537 |
< |
std::cout << "\t" << valueHist[j] / (RealType)valueCount[j]; |
| 538 |
< |
std::cout << "\n"; |
| 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 |
|
} |
