ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/mpiSimulation.cpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/mpiSimulation.cpp (file contents):
Revision 1129 by tim, Thu Apr 22 03:29:30 2004 UTC vs.
Revision 1198 by tim, Thu May 27 00:48:12 2004 UTC

# Line 17 | Line 17 | mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
17    entryPlug = the_entryPlug;
18    mpiPlug = new mpiSimData;
19    
20 <  MPI_Comm_size(MPI_COMM_WORLD, &(mpiPlug->numberProcessors) );
20 >  MPI_Comm_size(MPI_COMM_WORLD, &(mpiPlug->nProcessors) );
21    mpiPlug->myNode = worldRank;
22  
23    MolToProcMap = new int[entryPlug->n_mol];
# Line 65 | Line 65 | void mpiSimulation::divideLabor( ){
65    nComponents = entryPlug->nComponents;
66    compStamps = entryPlug->compStamps;
67    componentsNmol = entryPlug->componentsNmol;
68 <  AtomsPerProc = new int[mpiPlug->numberProcessors];
68 >  AtomsPerProc = new int[mpiPlug->nProcessors];
69    
70    mpiPlug->nAtomsGlobal = entryPlug->n_atoms;
71    mpiPlug->nBondsGlobal = entryPlug->n_bonds;
# Line 73 | Line 73 | void mpiSimulation::divideLabor( ){
73    mpiPlug->nTorsionsGlobal = entryPlug->n_torsions;
74    mpiPlug->nSRIGlobal = entryPlug->n_SRI;
75    mpiPlug->nMolGlobal = entryPlug->n_mol;
76 +  mpiPlug->nGroupsGlobal = entryPlug->ngroup;
77  
78    myRandom = new randomSPRNG( baseSeed );
79  
80    a = 3.0 * (double)mpiPlug->nMolGlobal / (double)mpiPlug->nAtomsGlobal;
81  
82    // Initialize things that we'll send out later:
83 <  for (i = 0; i < mpiPlug->numberProcessors; i++ ) {
83 >  for (i = 0; i < mpiPlug->nProcessors; i++ ) {
84      AtomsPerProc[i] = 0;
85    }
86    for (i = 0; i < mpiPlug->nMolGlobal; i++ ) {
# Line 94 | Line 95 | void mpiSimulation::divideLabor( ){
95      
96    if (mpiPlug->myNode == 0) {
97      numerator = (double) entryPlug->n_atoms;
98 <    denominator = (double) mpiPlug->numberProcessors;
98 >    denominator = (double) mpiPlug->nProcessors;
99      precast = numerator / denominator;
100      nTarget = (int)( precast + 0.5 );
101  
# Line 119 | Line 120 | void mpiSimulation::divideLabor( ){
120          
121          // Pick a processor at random
122  
123 <        which_proc = (int) (myRandom->getRandom() * mpiPlug->numberProcessors);
123 >        which_proc = (int) (myRandom->getRandom() * mpiPlug->nProcessors);
124  
125          // How many atoms does this processor have?
126          
# Line 203 | Line 204 | void mpiSimulation::divideLabor( ){
204      MPI_Bcast(MolComponentType, mpiPlug->nMolGlobal,
205                MPI_INT, 0, MPI_COMM_WORLD);
206  
207 <    MPI_Bcast(AtomsPerProc, mpiPlug->numberProcessors,
207 >    MPI_Bcast(AtomsPerProc, mpiPlug->nProcessors,
208                MPI_INT, 0, MPI_COMM_WORLD);    
209    } else {
210  
# Line 218 | Line 219 | void mpiSimulation::divideLabor( ){
219      MPI_Bcast(MolComponentType, mpiPlug->nMolGlobal,
220                MPI_INT, 0, MPI_COMM_WORLD);
221      
222 <    MPI_Bcast(AtomsPerProc, mpiPlug->numberProcessors,
222 >    MPI_Bcast(AtomsPerProc, mpiPlug->nProcessors,
223                MPI_INT, 0, MPI_COMM_WORLD);
224  
225  
# Line 268 | Line 269 | void mpiSimulation::divideLabor( ){
269             "Successfully divided the molecules among the processors.\n" );
270    MPIcheckPoint();
271  
272 <  mpiPlug->myNMol = nmol_local;
273 <  mpiPlug->myNlocal = natoms_local;
272 >  mpiPlug->nMolLocal = nmol_local;
273 >  mpiPlug->nAtomsLocal = natoms_local;
274  
275 <  globalAtomIndex.resize(mpiPlug->myNlocal);
275 >  globalAtomIndex.resize(mpiPlug->nAtomsLocal);
276    globalToLocalAtom.resize(mpiPlug->nAtomsGlobal);
277    local_index = 0;
278    for (i = 0; i < mpiPlug->nAtomsGlobal; i++) {
# Line 286 | Line 287 | void mpiSimulation::divideLabor( ){
287         globalToLocalAtom[i] = -1;
288    }
289  
290 <  globalMolIndex.resize(mpiPlug->myNMol);
290 >  globalMolIndex.resize(mpiPlug->nMolLocal);
291    globalToLocalMol.resize(mpiPlug->nMolGlobal);
292    
293    local_index = 0;
# Line 306 | Line 307 | void mpiSimulation::mpiRefresh( void ){
307   void mpiSimulation::mpiRefresh( void ){
308  
309    int isError, i;
310 <  int *globalIndex = new int[mpiPlug->myNlocal];
310 >  int *globalIndex = new int[mpiPlug->nAtomsLocal];
311  
312    // Fortran indexing needs to be increased by 1 in order to get the 2 languages to
313    // not barf
314  
315 <  for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex()+1;
315 >  for(i=0; i<mpiPlug->nAtomsLocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex()+1;
316  
317    
318    isError = 0;

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines