--- trunk/src/math/ParallelRandNumGen.cpp 2012/08/31 21:16:10 1793 +++ trunk/src/math/ParallelRandNumGen.cpp 2013/06/16 15:15:42 1879 @@ -35,7 +35,7 @@ * * [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). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ @@ -55,7 +55,7 @@ namespace OpenMD { #ifdef IS_MPI const int masterNode = 0; - MPI_Bcast(&seed, 1, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); + MPI::COMM_WORLD.Bcast(&seed, 1, MPI::UNSIGNED_LONG, masterNode); #endif if (seed != oneSeed) { @@ -67,8 +67,8 @@ namespace OpenMD { int nProcessors; #ifdef IS_MPI - MPI_Comm_size( MPI_COMM_WORLD, &nProcessors); - MPI_Comm_rank( MPI_COMM_WORLD, &myRank_); + nProcessors = MPI::COMM_WORLD.Get_size(); + myRank_ = MPI::COMM_WORLD.Get_rank(); #else nProcessors = 1; myRank_ = 0; @@ -85,12 +85,10 @@ namespace OpenMD { ParallelRandNumGen::ParallelRandNumGen() { - std::vector bigSeed; int nProcessors; #ifdef IS_MPI - const int masterNode = 0; - MPI_Comm_size( MPI_COMM_WORLD, &nProcessors); - MPI_Comm_rank( MPI_COMM_WORLD, &myRank_); + nProcessors = MPI::COMM_WORLD.Get_size(); + myRank_ = MPI::COMM_WORLD.Get_rank(); #else nProcessors = 1; myRank_ = 0; @@ -107,7 +105,7 @@ namespace OpenMD { unsigned long seed = oneSeed; #ifdef IS_MPI const int masterNode = 0; - MPI_Bcast(&seed, 1, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); + MPI::COMM_WORLD.Bcast(&seed, 1, MPI::UNSIGNED_LONG, masterNode); #endif if (seed != oneSeed) { sprintf(painCave.errMsg, @@ -125,23 +123,23 @@ namespace OpenMD { void ParallelRandNumGen::seed() { std::vector bigSeed; - int size; #ifdef IS_MPI + int size; const int masterNode = 0; if (worldRank == masterNode) { #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); + size = bigSeed.size(); + MPI::COMM_WORLD.Bcast(&size, 1, MPI::INT, masterNode); + MPI::COMM_WORLD.Bcast(&bigSeed[0], size, MPI::UNSIGNED_LONG, masterNode); }else { - MPI_Bcast(&size, 1, MPI_INT, masterNode, MPI_COMM_WORLD); + MPI::COMM_WORLD.Bcast(&size, 1, MPI::INT, masterNode); bigSeed.resize(size); - MPI_Bcast(&bigSeed[0], size, MPI_UNSIGNED_LONG, masterNode, MPI_COMM_WORLD); + MPI::COMM_WORLD.Bcast(&bigSeed[0], size, MPI::UNSIGNED_LONG, masterNode); } #endif