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root/group/trunk/OOPSE/libmdtools/mpiSimulation.cpp
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branches/mmeineke/OOPSE/libmdtools/mpiSimulation.cpp (file contents), Revision 377 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
trunk/OOPSE/libmdtools/mpiSimulation.cpp (file contents), Revision 1108 by tim, Wed Apr 14 15:37:41 2004 UTC

# Line 1 | Line 1
1   #ifdef IS_MPI
2 <
3 < #include <cstdlib>
4 < #include <cstring>
2 > #include <iostream>
3 > #include <stdlib.h>
4 > #include <string.h>
5 > #include <math.h>
6   #include <mpi.h>
6 – #include <mpi++.h>
7  
8   #include "mpiSimulation.hpp"
9   #include "simError.h"
10   #include "fortranWrappers.hpp"
11 + #include "randomSPRNG.hpp"
12  
12 –
13 –
14 –
13   mpiSimulation* mpiSim;
14  
15   mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
# Line 19 | Line 17 | mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
17    entryPlug = the_entryPlug;
18    mpiPlug = new mpiSimData;
19    
20 <  mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
20 >  MPI_Comm_size(MPI_COMM_WORLD, &(mpiPlug->numberProcessors) );
21    mpiPlug->myNode = worldRank;
22 <  
22 >
23 >  MolToProcMap = new int[entryPlug->n_mol];
24 >  MolComponentType = new int[entryPlug->n_mol];
25 >  AtomToProcMap = new int[entryPlug->n_atoms];
26 >
27    mpiSim = this;
28    wrapMeSimParallel( this );
29   }
# Line 29 | Line 31 | mpiSimulation::~mpiSimulation(){
31  
32   mpiSimulation::~mpiSimulation(){
33    
34 +  delete[] MolToProcMap;
35 +  delete[] MolComponentType;
36 +  delete[] AtomToProcMap;
37 +
38    delete mpiPlug;
39    // perhaps we should let fortran know the party is over.
40    
41   }
42  
43 + void mpiSimulation::divideLabor( ){
44  
38 –
39 – int* mpiSimulation::divideLabor( void ){
40 –
41 –  int* globalIndex;
42 –
45    int nComponents;
46    MoleculeStamp** compStamps;
47 +  randomSPRNG *myRandom;
48    int* componentsNmol;
49 +  int* AtomsPerProc;
50  
51    double numerator;
52    double denominator;
53    double precast;
54 +  double x, y, a;
55 +  int old_atoms, add_atoms, new_atoms;
56  
57    int nTarget;
58 <  int molIndex, atomIndex, compIndex, compStart;
58 >  int molIndex, atomIndex;
59    int done;
60 <  int nLocal, molLocal;
61 <  int i, index;
62 <  int smallDiff, bigDiff;
60 >  int i, j, loops, which_proc, nmol_local, natoms_local;
61 >  int nmol_global, natoms_global;
62 >  int local_index;
63 >  int baseSeed = entryPlug->getSeed();
64  
58 –  int testSum;
59 –
65    nComponents = entryPlug->nComponents;
66    compStamps = entryPlug->compStamps;
67    componentsNmol = entryPlug->componentsNmol;
68 <
68 >  AtomsPerProc = new int[mpiPlug->numberProcessors];
69 >  
70    mpiPlug->nAtomsGlobal = entryPlug->n_atoms;
71    mpiPlug->nBondsGlobal = entryPlug->n_bonds;
72    mpiPlug->nBendsGlobal = entryPlug->n_bends;
# Line 68 | Line 74 | int* mpiSimulation::divideLabor( void ){
74    mpiPlug->nSRIGlobal = entryPlug->n_SRI;
75    mpiPlug->nMolGlobal = entryPlug->n_mol;
76  
77 <  numerator = (double) entryPlug->n_atoms;
78 <  denominator = (double) mpiPlug->numberProcessors;
79 <  precast = numerator / denominator;
80 <  nTarget = (int)( precast + 0.5 );
81 <  
82 <  molIndex = 0;
83 <  atomIndex = 0;
84 <  compIndex = 0;
85 <  compStart = 0;
86 <  for( i=0; i<(mpiPlug->numberProcessors-1); i++){
77 >  myRandom = new randomSPRNG( baseSeed );
78 >
79 >  a = 3.0 * (double)mpiPlug->nMolGlobal / (double)mpiPlug->nAtomsGlobal;
80 >
81 >  // Initialize things that we'll send out later:
82 >  for (i = 0; i < mpiPlug->numberProcessors; i++ ) {
83 >    AtomsPerProc[i] = 0;
84 >  }
85 >  for (i = 0; i < mpiPlug->nMolGlobal; i++ ) {
86 >    // default to an error condition:
87 >    MolToProcMap[i] = -1;
88 >    MolComponentType[i] = -1;
89 >  }
90 >  for (i = 0; i < mpiPlug->nAtomsGlobal; i++ ) {
91 >    // default to an error condition:
92 >    AtomToProcMap[i] = -1;
93 >  }
94      
95 <    done = 0;
96 <    nLocal = 0;
97 <    molLocal = 0;
95 >  if (mpiPlug->myNode == 0) {
96 >    numerator = (double) entryPlug->n_atoms;
97 >    denominator = (double) mpiPlug->numberProcessors;
98 >    precast = numerator / denominator;
99 >    nTarget = (int)( precast + 0.5 );
100  
101 <    if( i == mpiPlug->myNode ){
102 <      mpiPlug->myMolStart = molIndex;
103 <      mpiPlug->myAtomStart = atomIndex;
101 >    // Build the array of molecule component types first
102 >    molIndex = 0;
103 >    for (i=0; i < nComponents; i++) {
104 >      for (j=0; j < componentsNmol[i]; j++) {        
105 >        MolComponentType[molIndex] = i;
106 >        molIndex++;
107 >      }
108      }
109 +
110 +    atomIndex = 0;
111 +
112 +    for (i = 0; i < molIndex; i++ ) {
113 +
114 +      done = 0;
115 +      loops = 0;
116 +
117 +      while( !done ){
118 +        loops++;
119 +        
120 +        // Pick a processor at random
121 +
122 +        which_proc = (int) (myRandom->getRandom() * mpiPlug->numberProcessors);
123 +
124 +        // How many atoms does this processor have?
125 +        
126 +        old_atoms = AtomsPerProc[which_proc];
127 +        add_atoms = compStamps[MolComponentType[i]]->getNAtoms();
128 +        new_atoms = old_atoms + add_atoms;
129 +
130 +        // If we've been through this loop too many times, we need
131 +        // to just give up and assign the molecule to this processor
132 +        // and be done with it.
133 +        
134 +        if (loops > 100) {          
135 +          sprintf( painCave.errMsg,
136 +                   "I've tried 100 times to assign molecule %d to a "
137 +                   " processor, but can't find a good spot.\n"  
138 +                   "I'm assigning it at random to processor %d.\n",
139 +                   i, which_proc);
140 +          painCave.isFatal = 0;
141 +          simError();
142 +          
143 +          MolToProcMap[i] = which_proc;
144 +          AtomsPerProc[which_proc] += add_atoms;
145 +          for (j = 0 ; j < add_atoms; j++ ) {
146 +            AtomToProcMap[atomIndex] = which_proc;
147 +            atomIndex++;
148 +          }
149 +          done = 1;
150 +          continue;
151 +        }
152      
153 <    while( !done ){
154 <      
155 <      if( (molIndex-compStart) >= componentsNmol[compIndex] ){
156 <        compStart = molIndex;
157 <        compIndex++;
158 <        continue;
159 <      }
153 >        // If we can add this molecule to this processor without sending
154 >        // it above nTarget, then go ahead and do it:
155 >    
156 >        if (new_atoms <= nTarget) {
157 >          MolToProcMap[i] = which_proc;
158 >          AtomsPerProc[which_proc] += add_atoms;
159 >          for (j = 0 ; j < add_atoms; j++ ) {
160 >            AtomToProcMap[atomIndex] = which_proc;
161 >            atomIndex++;
162 >          }
163 >          done = 1;
164 >          continue;
165 >        }
166  
167 <      nLocal += compStamps[compIndex]->getNAtoms();
168 <      atomIndex += compStamps[compIndex]->getNAtoms();
169 <      molIndex++;
170 <      molLocal++;
167 >
168 >        // The only situation left is when new_atoms > nTarget.  We
169 >        // want to accept this with some probability that dies off the
170 >        // farther we are from nTarget
171 >
172 >        // roughly:  x = new_atoms - nTarget
173 >        //           Pacc(x) = exp(- a * x)
174 >        // where a = penalty / (average atoms per molecule)
175 >
176 >        x = (double) (new_atoms - nTarget);
177 >        y = myRandom->getRandom();
178        
179 <      if ( nLocal == nTarget ) done = 1;
180 <      
181 <      else if( nLocal < nTarget ){
182 <        smallDiff = nTarget - nLocal;
183 <      }
184 <      else if( nLocal > nTarget ){
185 <        bigDiff = nLocal - nTarget;
186 <        
187 <        if( bigDiff < smallDiff ) done = 1;
188 <        else{
189 <          molIndex--;
190 <          molLocal--;
191 <          atomIndex -= compStamps[compIndex]->getNAtoms();
117 <          nLocal -= compStamps[compIndex]->getNAtoms();
118 <          done = 1;
119 <        }
179 >        if (y < exp(- a * x)) {
180 >          MolToProcMap[i] = which_proc;
181 >          AtomsPerProc[which_proc] += add_atoms;
182 >          for (j = 0 ; j < add_atoms; j++ ) {
183 >            AtomToProcMap[atomIndex] = which_proc;
184 >            atomIndex++;
185 >           }
186 >          done = 1;
187 >          continue;
188 >        } else {
189 >          continue;
190 >        }      
191 >        
192        }
193      }
194 +
195 +    // Spray out this nonsense to all other processors:
196 +
197 +    MPI_Bcast(MolToProcMap, mpiPlug->nMolGlobal,
198 +              MPI_INT, 0, MPI_COMM_WORLD);
199 +
200 +    MPI_Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
201 +              MPI_INT, 0, MPI_COMM_WORLD);
202 +
203 +    MPI_Bcast(MolComponentType, mpiPlug->nMolGlobal,
204 +              MPI_INT, 0, MPI_COMM_WORLD);
205 +
206 +    MPI_Bcast(AtomsPerProc, mpiPlug->numberProcessors,
207 +              MPI_INT, 0, MPI_COMM_WORLD);    
208 +  } else {
209 +
210 +    // Listen to your marching orders from processor 0:
211      
212 <    if( i == mpiPlug->myNode ){
213 <      mpiPlug->myMolEnd = (molIndex - 1);
125 <      mpiPlug->myAtomEnd = (atomIndex - 1);
126 <      mpiPlug->myNlocal = nLocal;
127 <      mpiPlug->myMol = molLocal;
128 <    }
212 >    MPI_Bcast(MolToProcMap, mpiPlug->nMolGlobal,
213 >              MPI_INT, 0, MPI_COMM_WORLD);
214      
215 <    numerator = (double)( entryPlug->n_atoms - atomIndex );
216 <    denominator = (double)( mpiPlug->numberProcessors - (i+1) );
217 <    precast = numerator / denominator;
218 <    nTarget = (int)( precast + 0.5 );
215 >    MPI_Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
216 >              MPI_INT, 0, MPI_COMM_WORLD);
217 >
218 >    MPI_Bcast(MolComponentType, mpiPlug->nMolGlobal,
219 >              MPI_INT, 0, MPI_COMM_WORLD);
220 >    
221 >    MPI_Bcast(AtomsPerProc, mpiPlug->numberProcessors,
222 >              MPI_INT, 0, MPI_COMM_WORLD);
223 >
224 >
225    }
135 –  
136 –  if( mpiPlug->myNode == mpiPlug->numberProcessors-1 ){
137 –      mpiPlug->myMolStart = molIndex;
138 –      mpiPlug->myAtomStart = atomIndex;
226  
140 –      nLocal = 0;
141 –      molLocal = 0;
142 –      while( compIndex < nComponents ){
143 –        
144 –        if( (molIndex-compStart) >= componentsNmol[compIndex] ){
145 –          compStart = molIndex;
146 –          compIndex++;
147 –          continue;
148 –        }
227  
228 <        nLocal += compStamps[compIndex]->getNAtoms();
229 <        atomIndex += compStamps[compIndex]->getNAtoms();
230 <        molIndex++;
231 <        molLocal++;
232 <      }
233 <      
234 <      mpiPlug->myMolEnd = (molIndex - 1);
157 <      mpiPlug->myAtomEnd = (atomIndex - 1);
158 <      mpiPlug->myNlocal = nLocal;  
159 <      mpiPlug->myMol = molLocal;
228 >  // Let's all check for sanity:
229 >
230 >  nmol_local = 0;
231 >  for (i = 0 ; i < mpiPlug->nMolGlobal; i++ ) {
232 >    if (MolToProcMap[i] == mpiPlug->myNode) {
233 >      nmol_local++;
234 >    }
235    }
236  
237 +  natoms_local = 0;
238 +  for (i = 0; i < mpiPlug->nAtomsGlobal; i++) {
239 +    if (AtomToProcMap[i] == mpiPlug->myNode) {
240 +      natoms_local++;      
241 +    }
242 +  }
243  
244 <  MPI_Allreduce( &nLocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
244 >  MPI_Allreduce(&nmol_local,&nmol_global,1,MPI_INT,MPI_SUM,
245 >                MPI_COMM_WORLD);
246 >  MPI_Allreduce(&natoms_local,&natoms_global,1,MPI_INT,
247 >                MPI_SUM, MPI_COMM_WORLD);
248    
249 <  if( mpiPlug->myNode == 0 ){
250 <    if( testSum != entryPlug->n_atoms ){
251 <      sprintf( painCave.errMsg,
252 <               "The summ of all nLocals, %d, did not equal the total number of atoms, %d.\n",
253 <               testSum, entryPlug->n_atoms );
254 <      painCave.isFatal = 1;
255 <      simError();
172 <    }
249 >  if( nmol_global != entryPlug->n_mol ){
250 >    sprintf( painCave.errMsg,
251 >             "The sum of all nmol_local, %d, did not equal the "
252 >             "total number of molecules, %d.\n",
253 >             nmol_global, entryPlug->n_mol );
254 >    painCave.isFatal = 1;
255 >    simError();
256    }
257 +  
258 +  if( natoms_global != entryPlug->n_atoms ){
259 +    sprintf( painCave.errMsg,
260 +             "The sum of all natoms_local, %d, did not equal the "
261 +             "total number of atoms, %d.\n",
262 +             natoms_global, entryPlug->n_atoms );
263 +    painCave.isFatal = 1;
264 +    simError();
265 +  }
266  
267    sprintf( checkPointMsg,
268             "Successfully divided the molecules among the processors.\n" );
269    MPIcheckPoint();
270  
271 <  // lets create the identity array
271 >  mpiPlug->myNMol = nmol_local;
272 >  mpiPlug->myNlocal = natoms_local;
273  
274 <  globalIndex = new int[mpiPlug->myNlocal];
275 <  index = mpiPlug->myAtomStart;
276 <  for( i=0; i<mpiPlug->myNlocal; i++){
277 <    globalIndex[i] = index;
278 <    index++;
274 >  globalAtomIndex.resize(mpiPlug->myNlocal);
275 >  local_index = 0;
276 >  for (i = 0; i < mpiPlug->nAtomsGlobal; i++) {
277 >    if (AtomToProcMap[i] == mpiPlug->myNode) {
278 >      globalAtomIndex[local_index] = i;
279 >
280 >      globalToLocalAtom[i] = local_index;
281 >      local_index++;
282 >      
283 >    }
284 >    else
285 >       globalToLocalAtom[i] = -1;
286    }
287  
288 <  return globalIndex;
288 >  globalMolIndex.resize(mpiPlug->myNMol);
289 >  local_index = 0;
290 >  for (i = 0; i < mpiPlug->nMolGlobal; i++) {
291 >    if (MolToProcMap[i] == mpiPlug->myNode) {
292 >      globalMolIndex[local_index] = i;
293 >      globalToLocalMol[i] = local_index;
294 >      local_index++;
295 >    }
296 >    else
297 >      globalToLocalMol[i] = -1;
298 >  }
299 >  
300   }
301  
302  
# Line 194 | Line 305 | void mpiSimulation::mpiRefresh( void ){
305    int isError, i;
306    int *globalIndex = new int[mpiPlug->myNlocal];
307  
308 <  for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex();
308 >  // Fortran indexing needs to be increased by 1 in order to get the 2 languages to
309 >  // not barf
310  
311 +  for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex()+1;
312 +
313    
314    isError = 0;
315    setFsimParallel( mpiPlug, &(entryPlug->n_atoms), globalIndex, &isError );

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