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root/group/trunk/OOPSE/libmdtools/mpiSimulation.cpp
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Comparing trunk/OOPSE/libmdtools/mpiSimulation.cpp (file contents):
Revision 405 by gezelter, Wed Mar 26 18:02:18 2003 UTC vs.
Revision 432 by chuckv, Thu Mar 27 23:33:40 2003 UTC

# Line 1 | Line 1
1   #ifdef IS_MPI
2 <
2 > #include <iostream>
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 23 | Line 25 | mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
25  
26    MolToProcMap = new int[entryPlug->n_mol];
27    MolComponentType = new int[entryPlug->n_mol];
26 –
28    AtomToProcMap = new int[entryPlug->n_atoms];
29  
30    mpiSim = this;
# Line 33 | Line 34 | mpiSimulation::~mpiSimulation(){
34  
35   mpiSimulation::~mpiSimulation(){
36    
37 +  delete[] MolToProcMap;
38 +  delete[] MolComponentType;
39 +  delete[] AtomToProcMap;
40 +
41    delete mpiPlug;
42    // perhaps we should let fortran know the party is over.
43    
# Line 44 | Line 49 | int* mpiSimulation::divideLabor( void ){
49  
50    int nComponents;
51    MoleculeStamp** compStamps;
52 <  randomSPRNG myRandom;
52 >  randomSPRNG *myRandom;
53    int* componentsNmol;
54    int* AtomsPerProc;
55  
# Line 58 | Line 63 | int* mpiSimulation::divideLabor( void ){
63    int molIndex, atomIndex, compIndex, compStart;
64    int done;
65    int nLocal, molLocal;
66 <  int i, index;
66 >  int i, j, loops, which_proc, nmol_local, natoms_local;
67 >  int nmol_global, natoms_global;
68 >  int local_index, index;
69    int smallDiff, bigDiff;
70 +  int baseSeed = BASE_SEED;
71  
72    int testSum;
73  
# Line 75 | Line 83 | int* mpiSimulation::divideLabor( void ){
83    mpiPlug->nSRIGlobal = entryPlug->n_SRI;
84    mpiPlug->nMolGlobal = entryPlug->n_mol;
85  
86 <  myRandom = new randomSPRNG();
86 >  myRandom = new randomSPRNG( baseSeed );
87  
88    a = (double)mpiPlug->nMolGlobal / (double)mpiPlug->nAtomsGlobal;
89  
# Line 120 | Line 128 | int* mpiSimulation::divideLabor( void ){
128          
129          // Pick a processor at random
130  
131 <        which_proc = (int) (myRandom.getRandom() * mpiPlug->numberProcessors);
131 >        which_proc = (int) (myRandom->getRandom() * mpiPlug->numberProcessors);
132  
133          // How many atoms does this processor have?
134          
135          old_atoms = AtomsPerProc[which_proc];
136 +        add_atoms = compStamps[MolComponentType[i]]->getNAtoms();
137 +        new_atoms = old_atoms + add_atoms;
138  
139          // If the processor already had too many atoms, just skip this
140          // processor and try again.
141  
132 –        if (old_atoms >= nTarget) continue;
133 –
134 –        add_atoms = compStamps[MolComponentType[i]]->getNatoms();
135 –        new_atoms = old_atoms + add_atoms;
136 –    
137 –        // If we can add this molecule to this processor without sending
138 –        // it above nTarget, then go ahead and do it:
139 –    
140 –        if (new_atoms <= nTarget) {
141 –          MolToProcMap[i] = which_proc;
142 –          AtomsPerProc[which_proc] += add_atoms;
143 –          for (j = 0 ; j < add_atoms; j++ ) {
144 –            atomIndex++;
145 –            AtomToProcMap[atomIndex] = which_proc;
146 –          }
147 –          done = 1;
148 –          continue;
149 –        }
150 –
142          // If we've been through this loop too many times, we need
143          // to just give up and assign the molecule to this processor
144          // and be done with it.
# Line 164 | Line 155 | int* mpiSimulation::divideLabor( void ){
155            MolToProcMap[i] = which_proc;
156            AtomsPerProc[which_proc] += add_atoms;
157            for (j = 0 ; j < add_atoms; j++ ) {
158 <            atomIndex++;
159 <            AtomToProcMap[atomIndex] = which_proc;
158 >            AtomToProcMap[atomIndex] = which_proc;
159 >            atomIndex++;
160 >          }
161 >          done = 1;
162 >          continue;
163 >        }
164 >
165 >        if (old_atoms >= nTarget) continue;
166 >    
167 >        // If we can add this molecule to this processor without sending
168 >        // it above nTarget, then go ahead and do it:
169 >    
170 >        if (new_atoms <= nTarget) {
171 >          MolToProcMap[i] = which_proc;
172 >          AtomsPerProc[which_proc] += add_atoms;
173 >          for (j = 0 ; j < add_atoms; j++ ) {
174 >            AtomToProcMap[atomIndex] = which_proc;
175 >            atomIndex++;
176            }
177            done = 1;
178            continue;
179          }
180  
181 +
182          // The only situation left is where old_atoms < nTarget, but
183          // new_atoms > nTarget.   We want to accept this with some
184          // probability that dies off the farther we are from nTarget
# Line 180 | Line 188 | int* mpiSimulation::divideLabor( void ){
188          // where a = 1 / (average atoms per molecule)
189  
190          x = (double) (new_atoms - nTarget);
191 <        y = myRandom.getRandom();
191 >        y = myRandom->getRandom();
192          
193          if (exp(- a * x) > y) {
194            MolToProcMap[i] = which_proc;
195            AtomsPerProc[which_proc] += add_atoms;
196            for (j = 0 ; j < add_atoms; j++ ) {
197 <            atomIndex++;
198 <            AtomToProcMap[atomIndex] = which_proc;
199 <          }
197 >            AtomToProcMap[atomIndex] = which_proc;
198 >            atomIndex++;
199 >           }
200            done = 1;
201            continue;
202          } else {
# Line 200 | Line 208 | int* mpiSimulation::divideLabor( void ){
208  
209      // Spray out this nonsense to all other processors:
210  
211 <    MPI::COMM_WORLD.Bcast(&MolToProcMap, mpiPlug->nMolGlobal,
211 >    MPI::COMM_WORLD.Bcast(MolToProcMap, mpiPlug->nMolGlobal,
212                            MPI_INT, 0);
213  
214 <    MPI::COMM_WORLD.Bcast(&AtomToProcMap, mpiPlug->nAtomsGlobal,
214 >    MPI::COMM_WORLD.Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
215                            MPI_INT, 0);
216  
217 <    MPI::COMM_WORLD.Bcast(&MolComponentType, mpiPlug->nMolGlobal,
217 >    MPI::COMM_WORLD.Bcast(MolComponentType, mpiPlug->nMolGlobal,
218                            MPI_INT, 0);
219  
220 <    MPI::COMM_WORLD.Bcast(&AtomsPerProc, mpiPlug->numberProcessors,
220 >    MPI::COMM_WORLD.Bcast(AtomsPerProc, mpiPlug->numberProcessors,
221                            MPI_INT, 0);    
222    } else {
223  
224      // Listen to your marching orders from processor 0:
225      
226 <    MPI::COMM_WORLD.Bcast(&MolToProcMap, mpiPlug->nMolGlobal,
226 >    MPI::COMM_WORLD.Bcast(MolToProcMap, mpiPlug->nMolGlobal,
227                            MPI_INT, 0);
228      
229 <    MPI::COMM_WORLD.Bcast(&AtomToProcMap, mpiPlug->nAtomsGlobal,
229 >    MPI::COMM_WORLD.Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
230                            MPI_INT, 0);
231  
232 <    MPI::COMM_WORLD.Bcast(&MolComponentType, mpiPlug->nMolGlobal,
232 >    MPI::COMM_WORLD.Bcast(MolComponentType, mpiPlug->nMolGlobal,
233                            MPI_INT, 0);
234      
235 <    MPI::COMM_WORLD.Bcast(&AtomsPerProc, mpiPlug->numberProcessors,
235 >    MPI::COMM_WORLD.Bcast(AtomsPerProc, mpiPlug->numberProcessors,
236                            MPI_INT, 0);
237 +
238 +
239    }
240  
241  
# Line 245 | Line 255 | int* mpiSimulation::divideLabor( void ){
255      }
256    }
257  
258 +  std::cerr << "proc = " << mpiPlug->myNode << " atoms = " << natoms_local << "\n";
259 +
260    MPI::COMM_WORLD.Allreduce(&nmol_local,&nmol_global,1,MPI_INT,MPI_SUM);
261    MPI::COMM_WORLD.Allreduce(&natoms_local,&natoms_global,1,MPI_INT,MPI_SUM);
262    
# Line 277 | Line 289 | int* mpiSimulation::divideLabor( void ){
289    local_index = 0;
290    for (i = 0; i < mpiPlug->nAtomsGlobal; i++) {
291      if (AtomToProcMap[i] == mpiPlug->myNode) {
292 <      globalIndex[local_index] =
292 >      globalIndex[local_index] = i;
293 >      local_index++;
294      }
295    }
296    
297 <
285 <
286 <
287 <   index = mpiPlug->myAtomStart;
288 < //   for( i=0; i<mpiPlug->myNlocal; i++){
289 < //     globalIndex[i] = index;
290 < //     index++;
291 < //   }
292 <
293 < //   return globalIndex;
297 >  return globalIndex;
298   }
299  
300  

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