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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 122 by chuckv, Mon Sep 30 19:36:20 2002 UTC vs.
Revision 215 by chuckv, Thu Dec 19 21:59:51 2002 UTC

# Line 1 | Line 1
1 < #include <mpi++.h>
2 < #include <mpiSimulation.hpp>
1 > i#include <cstdlib>
2 > #include <cstring>
3 > #include <mpi.h>
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  
15 – mpiSimulation::mpiInitSimulation(SimInfo* entry_plug)
16 – {
29  
30 <  // need to get nmol here......
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 <  myMolStart = nint(float(node)/numberProcessors*entry_plug->n_mol);
41 <  myMolEnd   = nint(float(node + 1)/numberProcessors*entry_plug->n_mol;);
42 <  nMolLocal  = myMolEnd - myMolStart + 1
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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