--- trunk/src/math/ParallelRandNumGen.cpp 2005/03/07 22:39:33 398 +++ trunk/src/math/ParallelRandNumGen.cpp 2009/11/25 20:02:06 1390 @@ -1,4 +1,4 @@ - /* +/* * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a @@ -6,19 +6,10 @@ * redistribute this software in source and binary code form, provided * that the following conditions are met: * - * 1. Acknowledgement of the program authors must be made in any - * publication of scientific results based in part on use of the - * program. An acceptable form of acknowledgement is citation of - * the article in which the program was described (Matthew - * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher - * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented - * Parallel Simulation Engine for Molecular Dynamics," - * J. Comput. Chem. 26, pp. 252-271 (2005)) - * - * 2. Redistributions of source code must retain the above copyright + * 1. Redistributions of source code must retain the above copyright * notice, this list of conditions and the following disclaimer. * - * 3. Redistributions in binary form must reproduce the above copyright + * 2. Redistributions in binary form must reproduce the above copyright * notice, this list of conditions and the following disclaimer in the * documentation and/or other materials provided with the * distribution. @@ -37,102 +28,127 @@ * arising out of the use of or inability to use software, even if the * University of Notre Dame has been advised of the possibility of * such damages. + * + * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your + * research, please cite the appropriate papers when you publish your + * work. Good starting points are: + * + * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). + * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [4] Vardeman & Gezelter, in progress (2009). */ #include "math/ParallelRandNumGen.hpp" #ifdef IS_MPI #include +#endif -namespace oopse { +namespace OpenMD { + int ParallelRandNumGen::nCreatedRNG_ = 0; + ParallelRandNumGen::ParallelRandNumGen(const uint32& oneSeed) { -int ParallelRandNumGen::nCreatedRNG_ = 0; - -ParallelRandNumGen::ParallelRandNumGen( const uint32& oneSeed) { - const int masterNode = 0; - int seed = oneSeed; + unsigned long seed = oneSeed; + +#ifdef IS_MPI MPI_Bcast(&seed, 1, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); +#endif if (seed != oneSeed) { - sprintf(painCave.errMsg, - "Using different seed to initialize ParallelRandNumGen.\n"); - painCave.isFatal = 1;; - simError(); + sprintf(painCave.errMsg, + "Using different seed to initialize ParallelRandNumGen.\n"); + painCave.isFatal = 1;; + simError(); } int nProcessors; - MPI_Comm_size(MPI_COMM_WORLD, &nProcessors); +#ifdef IS_MPI + MPI_Comm_size( MPI_COMM_WORLD, &nProcessors); MPI_Comm_rank( MPI_COMM_WORLD, &myRank_); - //In order to generate independent random number stream, the actual seed used by random - //number generator is the seed passed to the constructor plus the number of random number - //generators which are already created. - int newSeed = oneSeed + nCreatedRNG_; +#else + nProcessors = 1; + myRank_ = 0; +#endif + //In order to generate independent random number stream, the + //actual seed used by random number generator is the seed passed + //to the constructor plus the number of random number generators + //which are already created. + unsigned long newSeed = oneSeed + nCreatedRNG_; mtRand_ = new MTRand(newSeed, nProcessors, myRank_); - + ++nCreatedRNG_; -} + } -ParallelRandNumGen::ParallelRandNumGen() { + ParallelRandNumGen::ParallelRandNumGen() { std::vector bigSeed; const int masterNode = 0; int nProcessors; - MPI_Comm_size(MPI_COMM_WORLD, &nProcessors); +#ifdef IS_MPI + MPI_Comm_size( MPI_COMM_WORLD, &nProcessors); MPI_Comm_rank( MPI_COMM_WORLD, &myRank_); +#else + nProcessors = 1; + myRank_ = 0; +#endif mtRand_ = new MTRand(nProcessors, myRank_); - seed(); /** @todo calling virtual function in constructor is not a good design */ -} + seed(); /** @todo calling virtual function in constructor is + not a good design */ + } -void ParallelRandNumGen::seed( const uint32 oneSeed ) { + void ParallelRandNumGen::seed( const uint32 oneSeed ) { const int masterNode = 0; - int seed = oneSeed; + unsigned long seed = oneSeed; +#ifdef IS_MPI MPI_Bcast(&seed, 1, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); - +#endif if (seed != oneSeed) { - sprintf(painCave.errMsg, - "Using different seed to initialize ParallelRandNumGen.\n"); - painCave.isFatal = 1;; - simError(); + sprintf(painCave.errMsg, + "Using different seed to initialize ParallelRandNumGen.\n"); + painCave.isFatal = 1;; + simError(); } - - int newSeed = oneSeed +nCreatedRNG_; + + unsigned long newSeed = oneSeed +nCreatedRNG_; mtRand_->seed(newSeed); - + ++nCreatedRNG_; -} + } -void ParallelRandNumGen::seed() { + void ParallelRandNumGen::seed() { std::vector bigSeed; int size; const int masterNode = 0; +#ifdef IS_MPI if (worldRank == masterNode) { - bigSeed = mtRand_->generateSeeds(); - size = bigSeed.size(); - MPI_Bcast(&size, 1, MPI_INT, masterNode, MPI_COMM_WORLD); - MPI_Bcast(&bigSeed[0], size, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); +#endif + bigSeed = mtRand_->generateSeeds(); + size = bigSeed.size(); + +#ifdef IS_MPI + MPI_Bcast(&size, 1, MPI_INT, masterNode, MPI_COMM_WORLD); + MPI_Bcast(&bigSeed[0], size, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); }else { - MPI_Bcast(&size, 1, MPI_INT, masterNode, MPI_COMM_WORLD); - bigSeed.resize(size); - MPI_Bcast(&bigSeed[0], size, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); + MPI_Bcast(&size, 1, MPI_INT, masterNode, MPI_COMM_WORLD); + bigSeed.resize(size); + MPI_Bcast(&bigSeed[0], size, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); } +#endif if (bigSeed.size() == 1) { - mtRand_->seed(bigSeed[0]); + mtRand_->seed(bigSeed[0]); } else { - mtRand_->seed(&bigSeed[0], bigSeed.size()); + mtRand_->seed(&bigSeed[0], bigSeed.size()); } ++nCreatedRNG_; -} - - + } } - -#endif