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root/group/trunk/OOPSE/libmdtools/mpiSimulation.cpp
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Comparing trunk/OOPSE/libmdtools/mpiSimulation.cpp (file contents):
Revision 406 by chuckv, Wed Mar 26 19:34:49 2003 UTC vs.
Revision 418 by mmeineke, Thu Mar 27 14:30:24 2003 UTC

# Line 2 | Line 2
2  
3   #include <cstdlib>
4   #include <cstring>
5 + #include <cmath>
6   #include <mpi.h>
7   #include <mpi++.h>
8  
# Line 10 | Line 11
11   #include "fortranWrappers.hpp"
12   #include "randomSPRNG.hpp"
13  
14 + #define BASE_SEED 123456789
15  
16   mpiSimulation* mpiSim;
17  
# Line 33 | Line 35 | mpiSimulation::~mpiSimulation(){
35  
36   mpiSimulation::~mpiSimulation(){
37    
38 +  delete[] MolToProcMap;
39 +  delete[] MolComponentType;
40 +  delete[] AtomToProcMap;
41 +
42    delete mpiPlug;
43    // perhaps we should let fortran know the party is over.
44    
# Line 44 | Line 50 | int* mpiSimulation::divideLabor( void ){
50  
51    int nComponents;
52    MoleculeStamp** compStamps;
53 <  randomSPRNG myRandom;
53 >  randomSPRNG *myRandom;
54    int* componentsNmol;
55    int* AtomsPerProc;
56  
# Line 58 | Line 64 | int* mpiSimulation::divideLabor( void ){
64    int molIndex, atomIndex, compIndex, compStart;
65    int done;
66    int nLocal, molLocal;
67 <  int i, index;
67 >  int i, j, loops, which_proc, nmol_local, natoms_local;
68 >  int nmol_global, natoms_global;
69 >  int local_index, index;
70    int smallDiff, bigDiff;
71 +  int baseSeed = BASE_SEED;
72  
73    int testSum;
74  
# Line 75 | Line 84 | int* mpiSimulation::divideLabor( void ){
84    mpiPlug->nSRIGlobal = entryPlug->n_SRI;
85    mpiPlug->nMolGlobal = entryPlug->n_mol;
86  
87 <  myRandom = new randomSPRNG();
87 >  myRandom = new randomSPRNG( baseSeed );
88  
89    a = (double)mpiPlug->nMolGlobal / (double)mpiPlug->nAtomsGlobal;
90  
# Line 120 | Line 129 | int* mpiSimulation::divideLabor( void ){
129          
130          // Pick a processor at random
131  
132 <        which_proc = (int) (myRandom.getRandom() * mpiPlug->numberProcessors);
132 >        which_proc = (int) (myRandom->getRandom() * mpiPlug->numberProcessors);
133  
134          // How many atoms does this processor have?
135          
# Line 131 | Line 140 | int* mpiSimulation::divideLabor( void ){
140  
141          if (old_atoms >= nTarget) continue;
142  
143 <        add_atoms = compStamps[MolComponentType[i]]->getNatoms();
143 >        add_atoms = compStamps[MolComponentType[i]]->getNAtoms();
144          new_atoms = old_atoms + add_atoms;
145      
146          // If we can add this molecule to this processor without sending
# Line 180 | Line 189 | int* mpiSimulation::divideLabor( void ){
189          // where a = 1 / (average atoms per molecule)
190  
191          x = (double) (new_atoms - nTarget);
192 <        y = myRandom.getRandom();
192 >        y = myRandom->getRandom();
193          
194          if (exp(- a * x) > y) {
195            MolToProcMap[i] = which_proc;
# Line 200 | Line 209 | int* mpiSimulation::divideLabor( void ){
209  
210      // Spray out this nonsense to all other processors:
211  
212 <    MPI::COMM_WORLD.Bcast(&MolToProcMap, mpiPlug->nMolGlobal,
212 >    MPI::COMM_WORLD.Bcast(MolToProcMap, mpiPlug->nMolGlobal,
213                            MPI_INT, 0);
214  
215 <    MPI::COMM_WORLD.Bcast(&AtomToProcMap, mpiPlug->nAtomsGlobal,
215 >    MPI::COMM_WORLD.Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
216                            MPI_INT, 0);
217  
218 <    MPI::COMM_WORLD.Bcast(&MolComponentType, mpiPlug->nMolGlobal,
218 >    MPI::COMM_WORLD.Bcast(MolComponentType, mpiPlug->nMolGlobal,
219                            MPI_INT, 0);
220  
221 <    MPI::COMM_WORLD.Bcast(&AtomsPerProc, mpiPlug->numberProcessors,
221 >    MPI::COMM_WORLD.Bcast(AtomsPerProc, mpiPlug->numberProcessors,
222                            MPI_INT, 0);    
223    } else {
224  
225      // Listen to your marching orders from processor 0:
226      
227 <    MPI::COMM_WORLD.Bcast(&MolToProcMap, mpiPlug->nMolGlobal,
227 >    MPI::COMM_WORLD.Bcast(MolToProcMap, mpiPlug->nMolGlobal,
228                            MPI_INT, 0);
229      
230 <    MPI::COMM_WORLD.Bcast(&AtomToProcMap, mpiPlug->nAtomsGlobal,
230 >    MPI::COMM_WORLD.Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
231                            MPI_INT, 0);
232  
233 <    MPI::COMM_WORLD.Bcast(&MolComponentType, mpiPlug->nMolGlobal,
233 >    MPI::COMM_WORLD.Bcast(MolComponentType, mpiPlug->nMolGlobal,
234                            MPI_INT, 0);
235      
236 <    MPI::COMM_WORLD.Bcast(&AtomsPerProc, mpiPlug->numberProcessors,
236 >    MPI::COMM_WORLD.Bcast(AtomsPerProc, mpiPlug->numberProcessors,
237                            MPI_INT, 0);
238    }
239  
# Line 281 | Line 290 | int* mpiSimulation::divideLabor( void ){
290        globalIndex[local_index] = i;
291      }
292    }
293 <  
294 <
286 <
287 <
288 <   index = mpiPlug->myAtomStart;
289 < //   for( i=0; i<mpiPlug->myNlocal; i++){
290 < //     globalIndex[i] = index;
291 < //     index++;
292 < //   }
293 <
294 < //   return globalIndex;
293 >
294 >  return globalIndex;
295   }
296  
297  

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