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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 194 by chuckv, Wed Dec 4 21:19:38 2002 UTC vs.
Revision 196 by chuckv, Thu Dec 5 21:37:51 2002 UTC

# Line 1 | Line 1
1 < #include <cstdlib>
1 > i#include <cstdlib>
2   #include <cstring>
3   #include <mpi.h>
4  
# Line 9 | Line 9 | mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
9  
10   mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
11   {
12 <  entryPlug = the_entryPlug
13 <
12 >  entryPlug = the_entryPlug;
13 >  
14    numberProcessors = MPI::COMM_WORLD.Get_size();
15    myNode = worldRank;
16 <
17 <  // let the simulkation know were there.
16 >  
17 >  // let the simulation know were there.
18    entryPlug->mpiSim = this;
19   }
20  
21  
22   mpiSimulation::~mpiSimulation(){
23 <
23 >  
24    // empty for now
25 <
25 >  
26   }
27  
28  
29 + void mpiSimulation::divideLabor(int nComponents, MoleculeStamp** compStamps, int* componentsNmol ){
30 +  
31 +  double numerator;
32 +  double denominator;
33 +  double precast;
34 +
35 +  int nTarget;
36 +  int molIndex, atomIndex, compIndex, compStart;
37 +  int done;
38 +  int nLocal, molLocal;
39 +  int i;
40 +  int smallDiff, bigDiff;
41 +
42 +  int testSum;
43 +
44 +  numerator = (double) entryPlug->n_atoms;
45 +  denominator = (double) numberProcessors;
46 +  precast = numerator / denominator;
47 +  nTarget = (int)( precast + 0.5 );
48 +  
49 +  molIndex = 0;
50 +  atomIndex = 0;
51 +  compIndex = 0;
52 +  compStart = 0;
53 +  for( i=0; i<(numberProcessors-1); i++){
54 +    
55 +    done = 0;
56 +    nLocal = 0;
57 +    molLocal = 0;
58 +
59 +    if( i == myNode ){
60 +      myMolStart = molIndex;
61 +      myAtomStart = atomIndex;
62 +    }
63 +    
64 +    while( !done ){
65 +      
66 +      if( (molIndex-compStart) >= componentsNmol[compIndex] ){
67 +        compStart = molIndex;
68 +        compIndex++;
69 +        continue;
70 +      }
71 +
72 +      nLocal += compStamps[compIndex]->getNAtoms();
73 +      atomIndex += compStamps[compIndex]->getNAtoms();
74 +      molIndex++;
75 +      molLocal++;
76 +      
77 +      if ( nLocal == nTarget ) done = 1;
78 +      
79 +      else if( nLocal < nTarget ){
80 +        smallDiff = nTarget - nLocal;
81 +      }
82 +      else if( nLocal > nTarget ){
83 +        bigDiff = nLocal - nTarget;
84 +        
85 +        if( bigDiff < smallDiff ) done = 1;
86 +        else{
87 +          molIndex--;
88 +          molLocal--;
89 +          atomIndex -= compStamps[compIndex]->getNAtoms();
90 +          nLocal -= compStamps[compIndex]->getNAtoms();
91 +          done = 1;
92 +        }
93 +      }
94 +    }
95 +    
96 +    if( i == myNode ){
97 +      myMolEnd = (molIndex - 1);
98 +      myAtomEnd = (atomIndex - 1);
99 +      myNlocal = nLocal;
100 +      myMol = molLocal;
101 +    }
102 +    
103 +    numerator = (double)( entryPlug->n_atoms - atomIndex );
104 +    denominator = (double)( numberProcessors - (i+1) );
105 +    precast = numerator / denominator;
106 +    nTarget = (int)( precast + 0.5 );
107 +  }
108 +  
109 +  if( myNode == numberProcessors-1 ){
110 +      myMolStart = molIndex;
111 +      myAtomStart = atomIndex;
112 +
113 +      nLocal = 0;
114 +      molLocal = 0;
115 +      while( compIndex < nComponents ){
116 +        
117 +        if( (molIndex-compStart) >= componentsNmol[compIndex] ){
118 +          compStart = molIndex;
119 +          compIndex++;
120 +          continue;
121 +        }
122 +
123 +        nLocal += compStamps[compIndex]->getNAtoms();
124 +        atomIndex += compStamps[compIndex]->getNAtoms();
125 +        molIndex++;
126 +        molLocal++;
127 +      }
128 +      
129 +      myMolEnd = (molIndex - 1);
130 +      myAtomEnd = (atomIndex - 1);
131 +      myNlocal = nLocal;  
132 +      myMol = molLocal;
133 +  }
134 +
135 +
136 +  MPI_Allreduce( &Nlocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
137 +  
138 +  if( myNode == 0 ){
139 +    if( testSum != entryPlug->n_atoms ){
140 +      sprintf( painCave.errMsg,
141 +               "The summ of all nLocals, %d, did not equal the total number of atoms, %d.\n",
142 +               testSum, entryPlug->n_atoms );
143 +      painCave.isFatal = 1;
144 +      simError();
145 +    }
146 +  }
147 +
148 +  sprintf( checkPointMsg,
149 +           "Successfully divided the molecules among the processors.\n" );
150 +  MPIcheckPoint();
151 +
152 +  // lets create the identity array
153 + }

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