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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 132 by chuckv, Wed Oct 9 22:56:09 2002 UTC vs.
Revision 215 by chuckv, Thu Dec 19 21:59:51 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()
5 > #include "mpiSimulation.hpp"
6 > #include "simError.h"
7 >
8 > mpiSimulation* mpiSim;
9 >
10 > mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
11   {
12 <  int mpi_error;
12 >  entryPlug = the_entryPlug;
13 >  mpiPlug = new MpiSimData;
14 >  
15 >  mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
16 >  mpiPlug->myNode = worldRank;
17 >  
18  
19 <  MPI::Init();
19 > }
20  
21 <  numberProcessors = MPI::Comm::Get_size();
22 <  myNode = MPI::Comm::Get_rank();
23 <  MPI::Get_processor_name(processorName,&processorNameLen);
21 >
22 > mpiSimulation::~mpiSimulation(){
23 >  
24 >  delete mpiPlug;
25 >  // perhaps we should let fortran know the party is over.
26 >  
27   }
28  
29  
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;
39 +
40 +  int nTarget;
41 +  int molIndex, atomIndex, compIndex, compStart;
42 +  int done;
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) mpiPlug->numberProcessors;
62 +  precast = numerator / denominator;
63 +  nTarget = (int)( precast + 0.5 );
64 +  
65 +  molIndex = 0;
66 +  atomIndex = 0;
67 +  compIndex = 0;
68 +  compStart = 0;
69 +  for( i=0; i<(mpiPlug->numberProcessors-1); i++){
70 +    
71 +    done = 0;
72 +    nLocal = 0;
73 +    molLocal = 0;
74 +
75 +    if( i == mpiPlug->myNode ){
76 +      mpiPlug->myMolStart = molIndex;
77 +      mpiPlug->myAtomStart = atomIndex;
78 +    }
79 +    
80 +    while( !done ){
81 +      
82 +      if( (molIndex-compStart) >= componentsNmol[compIndex] ){
83 +        compStart = molIndex;
84 +        compIndex++;
85 +        continue;
86 +      }
87 +
88 +      nLocal += compStamps[compIndex]->getNAtoms();
89 +      atomIndex += compStamps[compIndex]->getNAtoms();
90 +      molIndex++;
91 +      molLocal++;
92 +      
93 +      if ( nLocal == nTarget ) done = 1;
94 +      
95 +      else if( nLocal < nTarget ){
96 +        smallDiff = nTarget - nLocal;
97 +      }
98 +      else if( nLocal > nTarget ){
99 +        bigDiff = nLocal - nTarget;
100 +        
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;
108 +        }
109 +      }
110 +    }
111 +    
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)( mpiPlug->numberProcessors - (i+1) );
121 +    precast = numerator / denominator;
122 +    nTarget = (int)( precast + 0.5 );
123 +  }
124 +  
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] ){
134 +          compStart = molIndex;
135 +          compIndex++;
136 +          continue;
137 +        }
138 +
139 +        nLocal += compStamps[compIndex]->getNAtoms();
140 +        atomIndex += compStamps[compIndex]->getNAtoms();
141 +        molIndex++;
142 +        molLocal++;
143 +      }
144 +      
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 );
153 +  
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",
158 +               testSum, entryPlug->n_atoms );
159 +      painCave.isFatal = 1;
160 +      simError();
161 +    }
162 +  }
163 +
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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