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root/group/trunk/mdtools/mpi_implementation/mpiSimulation.cpp
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Comparing trunk/mdtools/mpi_implementation/mpiSimulation.cpp (file contents):
Revision 195 by chuckv, Thu Dec 5 18:53:40 2002 UTC vs.
Revision 215 by chuckv, Thu Dec 19 21:59:51 2002 UTC

# Line 5 | Line 5 | i#include <cstdlib>
5   #include "mpiSimulation.hpp"
6   #include "simError.h"
7  
8 + mpiSimulation* mpiSim;
9  
9 –
10   mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
11   {
12    entryPlug = the_entryPlug;
13 +  mpiPlug = new MpiSimData;
14    
15 <  numberProcessors = MPI::COMM_WORLD.Get_size();
16 <  myNode = worldRank;
15 >  mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
16 >  mpiPlug->myNode = worldRank;
17    
18 <  // let the simulation know were there.
18 <  entryPlug->mpiSim = this;
18 >
19   }
20  
21  
22   mpiSimulation::~mpiSimulation(){
23    
24 <  // empty for now
24 >  delete mpiPlug;
25 >  // perhaps we should let fortran know the party is over.
26    
27   }
28  
29  
30 < void mpiSimulation::divideLabor(int nComponents, MoleculeStamp** compStamps, int* componentsNmol ){
31 <  
30 > void mpiSimulation::divideLabor( void ){
31 >
32 >  int nComponents;
33 >  MoleculeStamp** compStamps;
34 >  int* componentsNmol;
35 >
36    double numerator;
37    double denominator;
38    double precast;
# Line 35 | Line 40 | void mpiSimulation::divideLabor(int nComponents, Molec
40    int nTarget;
41    int molIndex, atomIndex, compIndex, compStart;
42    int done;
43 <  int nLocal;
43 >  int nLocal, molLocal;
44    int i;
45    int smallDiff, bigDiff;
46  
47    int testSum;
48  
49 +  nComponents = entryPlug->nComponents;
50 +  compStamps = entryPlug->compStamps;
51 +  componentsNmol = entryPlug->componentsNmol;
52 +
53 +  mpiPlug->nAtomsGlobal = entryPlug->n_atoms;
54 +  mpiPlug->nBondsGlobal = entryPlug->n_bonds;
55 +  mpiPlug->nBendsGlobal = entryPlug->n_bends;
56 +  mpiPlug->nTorsionsGlobal = entryPlug->n_torsions;
57 +  mpiPlug->nSRIGlobal = entryPlug->n_SRI;
58 +  mpiPlug->nMolGlobal = entryPlug->n_nmol;
59 +
60    numerator = (double) entryPlug->n_atoms;
61 <  denominator = (double) numberProcessors;
61 >  denominator = (double) mpiPlug->numberProcessors;
62    precast = numerator / denominator;
63    nTarget = (int)( precast + 0.5 );
64    
# Line 50 | Line 66 | void mpiSimulation::divideLabor(int nComponents, Molec
66    atomIndex = 0;
67    compIndex = 0;
68    compStart = 0;
69 <  for( i=0; i<(numberProcessors-1); i++){
69 >  for( i=0; i<(mpiPlug->numberProcessors-1); i++){
70      
71      done = 0;
72      nLocal = 0;
73 +    molLocal = 0;
74  
75 <    if( i == myNode ){
76 <      myMolStart = molIndex;
77 <      myAtomStart = atomIndex;
75 >    if( i == mpiPlug->myNode ){
76 >      mpiPlug->myMolStart = molIndex;
77 >      mpiPlug->myAtomStart = atomIndex;
78      }
79      
80      while( !done ){
# Line 71 | Line 88 | void mpiSimulation::divideLabor(int nComponents, Molec
88        nLocal += compStamps[compIndex]->getNAtoms();
89        atomIndex += compStamps[compIndex]->getNAtoms();
90        molIndex++;
91 +      molLocal++;
92        
93        if ( nLocal == nTarget ) done = 1;
94        
# Line 83 | Line 101 | void mpiSimulation::divideLabor(int nComponents, Molec
101          if( bigDiff < smallDiff ) done = 1;
102          else{
103            molIndex--;
104 +          molLocal--;
105            atomIndex -= compStamps[compIndex]->getNAtoms();
106            nLocal -= compStamps[compIndex]->getNAtoms();
107            done = 1;
# Line 90 | Line 109 | void mpiSimulation::divideLabor(int nComponents, Molec
109        }
110      }
111      
112 <    if( i == myNode ){
113 <      myMolEnd = (molIndex - 1);
114 <      myAtomEnd = (atomIndex - 1);
115 <      myNlocal = nLocal;
112 >    if( i == mpiPlug->myNode ){
113 >      mpiPlug->myMolEnd = (molIndex - 1);
114 >      mpiPlug->myAtomEnd = (atomIndex - 1);
115 >      mpiPlug->myNlocal = nLocal;
116 >      mpiPlug->myMol = molLocal;
117      }
118      
119      numerator = (double)( entryPlug->n_atoms - atomIndex );
120 <    denominator = (double)( numberProcessors - (i+1) );
120 >    denominator = (double)( mpiPlug->numberProcessors - (i+1) );
121      precast = numerator / denominator;
122      nTarget = (int)( precast + 0.5 );
123    }
124    
125 <  if( myNode == numberProcessors-1 ){
126 <      myMolStart = molIndex;
127 <      myAtomStart = atomIndex;
125 >  if( mpiPlug->myNode == mpiPlug->numberProcessors-1 ){
126 >      mpiPlug->myMolStart = molIndex;
127 >      mpiPlug->myAtomStart = atomIndex;
128  
129        nLocal = 0;
130 +      molLocal = 0;
131        while( compIndex < nComponents ){
132          
133          if( (molIndex-compStart) >= componentsNmol[compIndex] ){
# Line 118 | Line 139 | void mpiSimulation::divideLabor(int nComponents, Molec
139          nLocal += compStamps[compIndex]->getNAtoms();
140          atomIndex += compStamps[compIndex]->getNAtoms();
141          molIndex++;
142 +        molLocal++;
143        }
144        
145 <      myMolEnd = (molIndex - 1);
146 <      myAtomEnd = (atomIndex - 1);
147 <      myNlocal = nLocal;  
145 >      mpiPlug->myMolEnd = (molIndex - 1);
146 >      mpiPlug->myAtomEnd = (atomIndex - 1);
147 >      mpiPlug->myNlocal = nLocal;  
148 >      mpiPlug->myMol = molLocal;
149    }
150  
151  
152 <  MPI_Allreduce( &Nlocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
152 >  MPI_Allreduce( &nLocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
153    
154 <  if( myNode == 0 ){
154 >  if( mpiPlug->myNode == 0 ){
155      if( testSum != entryPlug->n_atoms ){
156        sprintf( painCave.errMsg,
157                 "The summ of all nLocals, %d, did not equal the total number of atoms, %d.\n",
# Line 141 | Line 164 | void mpiSimulation::divideLabor(int nComponents, Molec
164    sprintf( checkPointMsg,
165             "Successfully divided the molecules among the processors.\n" );
166    MPIcheckPoint();
167 +
168 +  // lets create the identity array
169   }

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