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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 200 by mmeineke, Mon Dec 9 20:54:42 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 +  numerator = (double) entryPlug->n_atoms;
53 +  denominator = (double) numberProcessors;
54 +  precast = numerator / denominator;
55 +  nTarget = (int)( precast + 0.5 );
56 +  
57 +  molIndex = 0;
58 +  atomIndex = 0;
59 +  compIndex = 0;
60 +  compStart = 0;
61 +  for( i=0; i<(numberProcessors-1); i++){
62 +    
63 +    done = 0;
64 +    nLocal = 0;
65 +    molLocal = 0;
66 +
67 +    if( i == myNode ){
68 +      myMolStart = molIndex;
69 +      myAtomStart = atomIndex;
70 +    }
71 +    
72 +    while( !done ){
73 +      
74 +      if( (molIndex-compStart) >= componentsNmol[compIndex] ){
75 +        compStart = molIndex;
76 +        compIndex++;
77 +        continue;
78 +      }
79 +
80 +      nLocal += compStamps[compIndex]->getNAtoms();
81 +      atomIndex += compStamps[compIndex]->getNAtoms();
82 +      molIndex++;
83 +      molLocal++;
84 +      
85 +      if ( nLocal == nTarget ) done = 1;
86 +      
87 +      else if( nLocal < nTarget ){
88 +        smallDiff = nTarget - nLocal;
89 +      }
90 +      else if( nLocal > nTarget ){
91 +        bigDiff = nLocal - nTarget;
92 +        
93 +        if( bigDiff < smallDiff ) done = 1;
94 +        else{
95 +          molIndex--;
96 +          molLocal--;
97 +          atomIndex -= compStamps[compIndex]->getNAtoms();
98 +          nLocal -= compStamps[compIndex]->getNAtoms();
99 +          done = 1;
100 +        }
101 +      }
102 +    }
103 +    
104 +    if( i == myNode ){
105 +      myMolEnd = (molIndex - 1);
106 +      myAtomEnd = (atomIndex - 1);
107 +      myNlocal = nLocal;
108 +      myMol = molLocal;
109 +    }
110 +    
111 +    numerator = (double)( entryPlug->n_atoms - atomIndex );
112 +    denominator = (double)( numberProcessors - (i+1) );
113 +    precast = numerator / denominator;
114 +    nTarget = (int)( precast + 0.5 );
115 +  }
116 +  
117 +  if( myNode == numberProcessors-1 ){
118 +      myMolStart = molIndex;
119 +      myAtomStart = atomIndex;
120 +
121 +      nLocal = 0;
122 +      molLocal = 0;
123 +      while( compIndex < nComponents ){
124 +        
125 +        if( (molIndex-compStart) >= componentsNmol[compIndex] ){
126 +          compStart = molIndex;
127 +          compIndex++;
128 +          continue;
129 +        }
130 +
131 +        nLocal += compStamps[compIndex]->getNAtoms();
132 +        atomIndex += compStamps[compIndex]->getNAtoms();
133 +        molIndex++;
134 +        molLocal++;
135 +      }
136 +      
137 +      myMolEnd = (molIndex - 1);
138 +      myAtomEnd = (atomIndex - 1);
139 +      myNlocal = nLocal;  
140 +      myMol = molLocal;
141 +  }
142 +
143 +
144 +  MPI_Allreduce( &Nlocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
145 +  
146 +  if( myNode == 0 ){
147 +    if( testSum != entryPlug->n_atoms ){
148 +      sprintf( painCave.errMsg,
149 +               "The summ of all nLocals, %d, did not equal the total number of atoms, %d.\n",
150 +               testSum, entryPlug->n_atoms );
151 +      painCave.isFatal = 1;
152 +      simError();
153 +    }
154 +  }
155 +
156 +  sprintf( checkPointMsg,
157 +           "Successfully divided the molecules among the processors.\n" );
158 +  MPIcheckPoint();
159 +
160 +  // lets create the identity array
161 + }

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