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/* |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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#include "math/ParallelRandNumGen.hpp" |
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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif |
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|
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namespace oopse { |
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namespace OpenMD { |
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int ParallelRandNumGen::nCreatedRNG_ = 0; |
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ParallelRandNumGen::ParallelRandNumGen(const uint32& oneSeed) { |
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int ParallelRandNumGen::nCreatedRNG_ = 0; |
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unsigned long seed = oneSeed; |
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ParallelRandNumGen::ParallelRandNumGen( const uint32& oneSeed) { |
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#ifdef IS_MPI |
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const int masterNode = 0; |
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MPI::COMM_WORLD.Bcast(&seed, 1, MPI::UNSIGNED_LONG, masterNode); |
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#endif |
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int nProcessors; |
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MPI_Comm_size(MPI_COMM_WORLD, &nProcessors); |
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int newSeed = oneSeed +nCreatedRNG_; |
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mtRand_ = new MTRand(newSeed, nProcessors, worldRank); |
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if (seed != oneSeed) { |
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sprintf(painCave.errMsg, |
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"Using different seed to initialize ParallelRandNumGen.\n"); |
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painCave.isFatal = 1;; |
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simError(); |
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} |
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int nProcessors; |
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#ifdef IS_MPI |
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nProcessors = MPI::COMM_WORLD.Get_size(); |
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myRank_ = MPI::COMM_WORLD.Get_rank(); |
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#else |
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nProcessors = 1; |
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myRank_ = 0; |
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#endif |
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//In order to generate independent random number stream, the |
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//actual seed used by random number generator is the seed passed |
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//to the constructor plus the number of random number generators |
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//which are already created. |
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unsigned long newSeed = oneSeed + nCreatedRNG_; |
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mtRand_ = new MTRand(newSeed, nProcessors, myRank_); |
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|
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++nCreatedRNG_; |
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} |
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} |
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ParallelRandNumGen::ParallelRandNumGen() { |
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ParallelRandNumGen::ParallelRandNumGen() { |
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std::vector<uint32> bigSeed; |
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const int masterNode = 0; |
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int nProcessors; |
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MPI_Comm_size(MPI_COMM_WORLD, &nProcessors); |
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mtRand_ = new MTRand(nProcessors, worldRank); |
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#ifdef IS_MPI |
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nProcessors = MPI::COMM_WORLD.Get_size(); |
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myRank_ = MPI::COMM_WORLD.Get_rank(); |
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#else |
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nProcessors = 1; |
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myRank_ = 0; |
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#endif |
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mtRand_ = new MTRand(nProcessors, myRank_); |
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seed(); |
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++nCreatedRNG_; |
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} |
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seed(); /** @todo calling virtual function in constructor is |
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not a good design */ |
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} |
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void ParallelRandNumGen::seed( const uint32 oneSeed ) { |
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void ParallelRandNumGen::seed( const uint32 oneSeed ) { |
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unsigned long seed = oneSeed; |
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#ifdef IS_MPI |
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const int masterNode = 0; |
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int seed = oneSeed; |
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MPI_Bcast(&seed, 1, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); |
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MPI::COMM_WORLD.Bcast(&seed, 1, MPI::UNSIGNED_LONG, masterNode); |
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#endif |
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if (seed != oneSeed) { |
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sprintf(painCave.errMsg, |
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"Using different seed to initialize ParallelRandNumGen.\n"); |
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painCave.isFatal = 1;; |
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simError(); |
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sprintf(painCave.errMsg, |
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"Using different seed to initialize ParallelRandNumGen.\n"); |
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painCave.isFatal = 1;; |
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simError(); |
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} |
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int newSeed = oneSeed +nCreatedRNG_; |
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unsigned long newSeed = oneSeed +nCreatedRNG_; |
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mtRand_->seed(newSeed); |
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++nCreatedRNG_; |
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} |
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} |
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void ParallelRandNumGen::seed() { |
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void ParallelRandNumGen::seed() { |
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std::vector<uint32> bigSeed; |
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int size; |
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|
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#ifdef IS_MPI |
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const int masterNode = 0; |
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if (worldRank == masterNode) { |
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bigSeed = mtRand_->generateSeeds(); |
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size = bigSeed.size(); |
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MPI_Bcast(&size, 1, MPI_INT, masterNode, MPI_COMM_WORLD); |
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MPI_Bcast(&bigSeed[0], size, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); |
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#endif |
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bigSeed = mtRand_->generateSeeds(); |
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size = bigSeed.size(); |
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|
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#ifdef IS_MPI |
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MPI::COMM_WORLD.Bcast(&size, 1, MPI::INT, masterNode); |
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MPI::COMM_WORLD.Bcast(&bigSeed[0], size, MPI::UNSIGNED_LONG, masterNode); |
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}else { |
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MPI_Bcast(&size, 1, MPI_INT, masterNode, MPI_COMM_WORLD); |
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bigSeed.resize(size); |
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MPI_Bcast(&bigSeed[0], size, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); |
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MPI::COMM_WORLD.Bcast(&size, 1, MPI::INT, masterNode); |
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bigSeed.resize(size); |
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MPI::COMM_WORLD.Bcast(&bigSeed[0], size, MPI::UNSIGNED_LONG, masterNode); |
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} |
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#endif |
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if (bigSeed.size() == 1) { |
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mtRand_->seed(bigSeed[0]); |
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mtRand_->seed(bigSeed[0]); |
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} else { |
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mtRand_->seed(&bigSeed[0], bigSeed.size()); |
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mtRand_->seed(&bigSeed[0], bigSeed.size()); |
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} |
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++nCreatedRNG_; |
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} |
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} |
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} |
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– |
|
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#endif |
