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#include "UseTheForce/ForceFieldFactory.hpp" |
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#include "utils/simError.h" |
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#include "utils/StringUtils.hpp" |
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#include "math/OOPSERandNumGen.hpp" |
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#ifdef IS_MPI |
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#include "io/mpiBASS.h" |
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#include "math/randomSPRNG.hpp" |
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#endif |
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namespace oopse { |
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} |
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void SimCreator::gatherParameters(SimInfo *info, const std::string& mdfile) { |
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//setup seed for random number generator |
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int seedValue; |
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Globals * simParams = info->getSimParams(); |
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if (simParams->haveSeed()) { |
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seedValue = simParams->getSeed(); |
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if (seedValue < 100000000 ) { |
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sprintf(painCave.errMsg, |
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"Seed for sprng library should contain at least 9 digits\n" |
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"OOPSE will generate a seed for user\n"); |
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painCave.isFatal = 0; |
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simError(); |
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//using seed generated by system instead of invalid seed set by user |
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#ifndef IS_MPI |
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seedValue = make_sprng_seed(); |
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#else |
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if (worldRank == 0) { |
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seedValue = make_sprng_seed(); |
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} |
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MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD); |
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#endif |
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} //end if (seedValue /1000000000 == 0) |
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} else { |
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#ifndef IS_MPI |
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seedValue = make_sprng_seed(); |
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#else |
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if (worldRank == 0) { |
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seedValue = make_sprng_seed(); |
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} |
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MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD); |
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#endif |
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} //end of simParams->haveSeed() |
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info->setSeed(seedValue); |
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//figure out the ouput file names |
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std::string prefix; |
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| 198 |
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if (worldRank == 0) { |
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#endif // is_mpi |
| 200 |
< |
|
| 200 |
> |
Globals * simParams = info->getSimParams(); |
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if (simParams->haveFinalConfig()) { |
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prefix = getPrefix(simParams->getFinalConfig()); |
| 203 |
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} else { |
| 253 |
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simError(); |
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} |
| 255 |
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|
| 256 |
< |
MTRand myRandom(info->getSeed(), nProcessors, worldRank); |
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> |
int seedValue; |
| 257 |
> |
Globals * simParams = info->getSimParams(); |
| 258 |
> |
OOPSERandNumGen* myRandom; |
| 259 |
> |
if (simParams->haveSeed()) { |
| 260 |
> |
seedValue = simParams->getSeed(); |
| 261 |
> |
myRandom = new OOPSERandNumGen(seedValue); |
| 262 |
> |
}else { |
| 263 |
> |
myRandom = new OOPSERandNumGen(); |
| 264 |
> |
} |
| 265 |
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| 266 |
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| 267 |
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a = 3.0 * nGlobalMols / info->getNGlobalAtoms(); |
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// Pick a processor at random |
| 286 |
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| 287 |
< |
which_proc = (int) (myRandom.rand() * nProcessors); |
| 287 |
> |
which_proc = (int) (myRandom->rand() * nProcessors); |
| 288 |
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| 289 |
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//get the molecule stamp first |
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int stampId = info->getMoleculeStampId(i); |
| 336 |
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// where a = penalty / (average atoms per molecule) |
| 337 |
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|
| 338 |
|
x = (double)(new_atoms - nTarget); |
| 339 |
< |
y = myRandom.getRandom(); |
| 339 |
> |
y = myRandom->rand(); |
| 340 |
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|
| 341 |
|
if (y < exp(- a * x)) { |
| 342 |
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molToProcMap[i] = which_proc; |
| 350 |
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} |
| 351 |
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} |
| 352 |
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+ |
delete myRandom; |
| 354 |
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|
| 355 |
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// Spray out this nonsense to all other processors: |
| 356 |
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|
| 357 |
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MPI_Bcast(&molToProcMap[0], nGlobalMols, MPI_INT, 0, MPI_COMM_WORLD); |
