--- trunk/OOPSE/libmdtools/mpiSimulation.cpp 2003/03/26 23:14:02 416 +++ trunk/OOPSE/libmdtools/mpiSimulation.cpp 2003/04/03 20:21:54 447 @@ -1,10 +1,9 @@ #ifdef IS_MPI - +#include #include #include #include #include -#include #include "mpiSimulation.hpp" #include "simError.h" @@ -20,12 +19,11 @@ mpiSimulation::mpiSimulation(SimInfo* the_entryPlug) entryPlug = the_entryPlug; mpiPlug = new mpiSimData; - mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size(); + MPI_Comm_size(MPI_COMM_WORLD, &(mpiPlug->numberProcessors) ); mpiPlug->myNode = worldRank; MolToProcMap = new int[entryPlug->n_mol]; MolComponentType = new int[entryPlug->n_mol]; - AtomToProcMap = new int[entryPlug->n_atoms]; mpiSim = this; @@ -35,6 +33,10 @@ mpiSimulation::~mpiSimulation(){ mpiSimulation::~mpiSimulation(){ + delete[] MolToProcMap; + delete[] MolComponentType; + delete[] AtomToProcMap; + delete mpiPlug; // perhaps we should let fortran know the party is over. @@ -82,7 +84,7 @@ int* mpiSimulation::divideLabor( void ){ myRandom = new randomSPRNG( baseSeed ); - a = (double)mpiPlug->nMolGlobal / (double)mpiPlug->nAtomsGlobal; + a = 3.0 * (double)mpiPlug->nMolGlobal / (double)mpiPlug->nAtomsGlobal; // Initialize things that we'll send out later: for (i = 0; i < mpiPlug->numberProcessors; i++ ) { @@ -130,28 +132,8 @@ int* mpiSimulation::divideLabor( void ){ // How many atoms does this processor have? old_atoms = AtomsPerProc[which_proc]; - - // If the processor already had too many atoms, just skip this - // processor and try again. - - if (old_atoms >= nTarget) continue; - add_atoms = compStamps[MolComponentType[i]]->getNAtoms(); new_atoms = old_atoms + add_atoms; - - // If we can add this molecule to this processor without sending - // it above nTarget, then go ahead and do it: - - if (new_atoms <= nTarget) { - MolToProcMap[i] = which_proc; - AtomsPerProc[which_proc] += add_atoms; - for (j = 0 ; j < add_atoms; j++ ) { - atomIndex++; - AtomToProcMap[atomIndex] = which_proc; - } - done = 1; - continue; - } // If we've been through this loop too many times, we need // to just give up and assign the molecule to this processor @@ -169,31 +151,46 @@ int* mpiSimulation::divideLabor( void ){ MolToProcMap[i] = which_proc; AtomsPerProc[which_proc] += add_atoms; for (j = 0 ; j < add_atoms; j++ ) { - atomIndex++; - AtomToProcMap[atomIndex] = which_proc; + AtomToProcMap[atomIndex] = which_proc; + atomIndex++; } done = 1; continue; } + + // If we can add this molecule to this processor without sending + // it above nTarget, then go ahead and do it: + + if (new_atoms <= nTarget) { + MolToProcMap[i] = which_proc; + AtomsPerProc[which_proc] += add_atoms; + for (j = 0 ; j < add_atoms; j++ ) { + AtomToProcMap[atomIndex] = which_proc; + atomIndex++; + } + done = 1; + continue; + } - // The only situation left is where old_atoms < nTarget, but - // new_atoms > nTarget. We want to accept this with some - // probability that dies off the farther we are from nTarget + // The only situation left is when new_atoms > nTarget. We + // want to accept this with some probability that dies off the + // farther we are from nTarget + // roughly: x = new_atoms - nTarget // Pacc(x) = exp(- a * x) - // where a = 1 / (average atoms per molecule) + // where a = penalty / (average atoms per molecule) x = (double) (new_atoms - nTarget); y = myRandom->getRandom(); - - if (exp(- a * x) > y) { + + if (y < exp(- a * x)) { MolToProcMap[i] = which_proc; AtomsPerProc[which_proc] += add_atoms; for (j = 0 ; j < add_atoms; j++ ) { - atomIndex++; - AtomToProcMap[atomIndex] = which_proc; - } + AtomToProcMap[atomIndex] = which_proc; + atomIndex++; + } done = 1; continue; } else { @@ -205,32 +202,34 @@ int* mpiSimulation::divideLabor( void ){ // Spray out this nonsense to all other processors: - MPI::COMM_WORLD.Bcast(&MolToProcMap, mpiPlug->nMolGlobal, - MPI_INT, 0); + MPI_Bcast(MolToProcMap, mpiPlug->nMolGlobal, + MPI_INT, 0, MPI_COMM_WORLD); - MPI::COMM_WORLD.Bcast(&AtomToProcMap, mpiPlug->nAtomsGlobal, - MPI_INT, 0); + MPI_Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal, + MPI_INT, 0, MPI_COMM_WORLD); - MPI::COMM_WORLD.Bcast(&MolComponentType, mpiPlug->nMolGlobal, - MPI_INT, 0); + MPI_Bcast(MolComponentType, mpiPlug->nMolGlobal, + MPI_INT, 0, MPI_COMM_WORLD); - MPI::COMM_WORLD.Bcast(&AtomsPerProc, mpiPlug->numberProcessors, - MPI_INT, 0); + MPI_Bcast(AtomsPerProc, mpiPlug->numberProcessors, + MPI_INT, 0, MPI_COMM_WORLD); } else { // Listen to your marching orders from processor 0: - MPI::COMM_WORLD.Bcast(&MolToProcMap, mpiPlug->nMolGlobal, - MPI_INT, 0); + MPI_Bcast(MolToProcMap, mpiPlug->nMolGlobal, + MPI_INT, 0, MPI_COMM_WORLD); - MPI::COMM_WORLD.Bcast(&AtomToProcMap, mpiPlug->nAtomsGlobal, - MPI_INT, 0); + MPI_Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal, + MPI_INT, 0, MPI_COMM_WORLD); - MPI::COMM_WORLD.Bcast(&MolComponentType, mpiPlug->nMolGlobal, - MPI_INT, 0); + MPI_Bcast(MolComponentType, mpiPlug->nMolGlobal, + MPI_INT, 0, MPI_COMM_WORLD); - MPI::COMM_WORLD.Bcast(&AtomsPerProc, mpiPlug->numberProcessors, - MPI_INT, 0); + MPI_Bcast(AtomsPerProc, mpiPlug->numberProcessors, + MPI_INT, 0, MPI_COMM_WORLD); + + } @@ -250,8 +249,10 @@ int* mpiSimulation::divideLabor( void ){ } } - MPI::COMM_WORLD.Allreduce(&nmol_local,&nmol_global,1,MPI_INT,MPI_SUM); - MPI::COMM_WORLD.Allreduce(&natoms_local,&natoms_global,1,MPI_INT,MPI_SUM); + MPI_Allreduce(&nmol_local,&nmol_global,1,MPI_INT,MPI_SUM, + MPI_COMM_WORLD); + MPI_Allreduce(&natoms_local,&natoms_global,1,MPI_INT, + MPI_SUM, MPI_COMM_WORLD); if( nmol_global != entryPlug->n_mol ){ sprintf( painCave.errMsg, @@ -282,11 +283,11 @@ int* mpiSimulation::divideLabor( void ){ local_index = 0; for (i = 0; i < mpiPlug->nAtomsGlobal; i++) { if (AtomToProcMap[i] == mpiPlug->myNode) { - local_index++; globalIndex[local_index] = i; + local_index++; } } - + return globalIndex; } @@ -296,8 +297,11 @@ void mpiSimulation::mpiRefresh( void ){ int isError, i; int *globalIndex = new int[mpiPlug->myNlocal]; - for(i=0; imyNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex(); + // Fortran indexing needs to be increased by 1 in order to get the 2 languages to + // not barf + for(i=0; imyNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex()+1; + isError = 0; setFsimParallel( mpiPlug, &(entryPlug->n_atoms), globalIndex, &isError );