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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 137 by chuckv, Wed Oct 16 20:02:05 2002 UTC vs.
Revision 202 by mmeineke, Tue Dec 10 21:41:26 2002 UTC

# Line 1 | Line 1
1 + i#include <cstdlib>
2 + #include <cstring>
3   #include <mpi.h>
2 – #include <mpiSimulation.hpp>
4  
5 < mpiSimulation::mpiSimulation(void)
6 < {
5 > #include "mpiSimulation.hpp"
6 > #include "simError.h"
7  
7 – //  MPI::Init();
8  
9 +
10 + mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
11 + {
12 +  entryPlug = the_entryPlug;
13 +  
14    numberProcessors = MPI::COMM_WORLD.Get_size();
15 <  myNode = MPI::COMM_WORLD.Get_rank();
16 <  //  MPI::Get_processor_name(processorName,processorNameLen);
15 >  myNode = worldRank;
16 >  
17 >  // let the simulation know were there.
18 >  entryPlug->mpiSim = this;
19   }
20  
21  
22 + mpiSimulation::~mpiSimulation(){
23 +  
24 +  // empty for now
25 +  
26 + }
27 +
28 +
29 + void mpiSimulation::divideLabor( void ){
30 +
31 +  int nComponents;
32 +  MoleculeStamp** compStamps;
33 +  int* componentsNmol;
34 +
35 +  double numerator;
36 +  double denominator;
37 +  double precast;
38 +
39 +  int nTarget;
40 +  int molIndex, atomIndex, compIndex, compStart;
41 +  int done;
42 +  int nLocal, molLocal;
43 +  int i;
44 +  int smallDiff, bigDiff;
45 +
46 +  int testSum;
47 +
48 +  nComponents = entryPlug->nComponents;
49 +  compStamps = entryPlug->compStamps;
50 +  componentsNmol = entryPlug->componentsNmol;
51 +
52 +  simTotAtoms = entryPlug->n_atoms;
53 +  simTotBonds = entryPlug->n_bonds;
54 +  simTotBends = entryPlug->n_bends;
55 +  simTotTorsions = entryPlug->n_torsions;
56 +  simTotSRI = entryPlug->n_SRI;
57 +  simTotNmol = entryPlug->n_nmol;
58 +
59 +  numerator = (double) entryPlug->n_atoms;
60 +  denominator = (double) numberProcessors;
61 +  precast = numerator / denominator;
62 +  nTarget = (int)( precast + 0.5 );
63 +  
64 +  molIndex = 0;
65 +  atomIndex = 0;
66 +  compIndex = 0;
67 +  compStart = 0;
68 +  for( i=0; i<(numberProcessors-1); i++){
69 +    
70 +    done = 0;
71 +    nLocal = 0;
72 +    molLocal = 0;
73 +
74 +    if( i == myNode ){
75 +      myMolStart = molIndex;
76 +      myAtomStart = atomIndex;
77 +    }
78 +    
79 +    while( !done ){
80 +      
81 +      if( (molIndex-compStart) >= componentsNmol[compIndex] ){
82 +        compStart = molIndex;
83 +        compIndex++;
84 +        continue;
85 +      }
86 +
87 +      nLocal += compStamps[compIndex]->getNAtoms();
88 +      atomIndex += compStamps[compIndex]->getNAtoms();
89 +      molIndex++;
90 +      molLocal++;
91 +      
92 +      if ( nLocal == nTarget ) done = 1;
93 +      
94 +      else if( nLocal < nTarget ){
95 +        smallDiff = nTarget - nLocal;
96 +      }
97 +      else if( nLocal > nTarget ){
98 +        bigDiff = nLocal - nTarget;
99 +        
100 +        if( bigDiff < smallDiff ) done = 1;
101 +        else{
102 +          molIndex--;
103 +          molLocal--;
104 +          atomIndex -= compStamps[compIndex]->getNAtoms();
105 +          nLocal -= compStamps[compIndex]->getNAtoms();
106 +          done = 1;
107 +        }
108 +      }
109 +    }
110 +    
111 +    if( i == myNode ){
112 +      myMolEnd = (molIndex - 1);
113 +      myAtomEnd = (atomIndex - 1);
114 +      myNlocal = nLocal;
115 +      myMol = molLocal;
116 +    }
117 +    
118 +    numerator = (double)( entryPlug->n_atoms - atomIndex );
119 +    denominator = (double)( numberProcessors - (i+1) );
120 +    precast = numerator / denominator;
121 +    nTarget = (int)( precast + 0.5 );
122 +  }
123 +  
124 +  if( myNode == numberProcessors-1 ){
125 +      myMolStart = molIndex;
126 +      myAtomStart = atomIndex;
127 +
128 +      nLocal = 0;
129 +      molLocal = 0;
130 +      while( compIndex < nComponents ){
131 +        
132 +        if( (molIndex-compStart) >= componentsNmol[compIndex] ){
133 +          compStart = molIndex;
134 +          compIndex++;
135 +          continue;
136 +        }
137 +
138 +        nLocal += compStamps[compIndex]->getNAtoms();
139 +        atomIndex += compStamps[compIndex]->getNAtoms();
140 +        molIndex++;
141 +        molLocal++;
142 +      }
143 +      
144 +      myMolEnd = (molIndex - 1);
145 +      myAtomEnd = (atomIndex - 1);
146 +      myNlocal = nLocal;  
147 +      myMol = molLocal;
148 +  }
149 +
150 +
151 +  MPI_Allreduce( &Nlocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
152 +  
153 +  if( myNode == 0 ){
154 +    if( testSum != entryPlug->n_atoms ){
155 +      sprintf( painCave.errMsg,
156 +               "The summ of all nLocals, %d, did not equal the total number of atoms, %d.\n",
157 +               testSum, entryPlug->n_atoms );
158 +      painCave.isFatal = 1;
159 +      simError();
160 +    }
161 +  }
162 +
163 +  sprintf( checkPointMsg,
164 +           "Successfully divided the molecules among the processors.\n" );
165 +  MPIcheckPoint();
166 +
167 +  // lets create the identity array
168 + }

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