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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 134 by chuckv, Fri Oct 11 15:09:09 2002 UTC vs.
Revision 245 by mmeineke, Fri Jan 24 21:25:08 2003 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)
5 > #include "mpiSimulation.hpp"
6 > #include "simError.h"
7 >
8 > extern "C"{
9 >  void wrapsimparallelmod_( void (*wrapFunction)(void (*fSub)( mpiSimData*,
10 >                                                               int*, int*,
11 >                                                               int*)));
12 > }
13 >
14 > void wrapSimParallel((void (*fSub)(mpiSimData*, int*, int*, int*)));
15 >
16 >
17 > mpiSimulation* mpiSim;
18 >
19 > mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
20   {
21 +  entryPlug = the_entryPlug;
22 +  mpiPlug = new MpiSimData;
23 +  
24 +  mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
25 +  mpiPlug->myNode = worldRank;
26 +  
27 +  mpiSim = this;
28 +  wrapMe();
29  
30 <  MPI::Init();
30 > }
31  
32 <  numberProcessors = MPI::COMM_WORLD.Get_size();
33 <  myNode = MPI::COMM_WORLD.Get_rank();
34 <  MPI::Get_processor_name(processorName,processorNameLen);
32 >
33 > mpiSimulation::~mpiSimulation(){
34 >  
35 >  delete mpiPlug;
36 >  // perhaps we should let fortran know the party is over.
37 >  
38   }
39  
40 + void mpiSimulation::wrapMe(){
41  
42 +  wrapsimparallelmod_( wrapSimParallel );
43 + }
44 +
45 +
46 +
47 + void mpiSimulation::divideLabor( void ){
48 +
49 +  int nComponents;
50 +  MoleculeStamp** compStamps;
51 +  int* componentsNmol;
52 +
53 +  double numerator;
54 +  double denominator;
55 +  double precast;
56 +
57 +  int nTarget;
58 +  int molIndex, atomIndex, compIndex, compStart;
59 +  int done;
60 +  int nLocal, molLocal;
61 +  int i;
62 +  int smallDiff, bigDiff;
63 +
64 +  int testSum;
65 +
66 +  nComponents = entryPlug->nComponents;
67 +  compStamps = entryPlug->compStamps;
68 +  componentsNmol = entryPlug->componentsNmol;
69 +
70 +  mpiPlug->nAtomsGlobal = entryPlug->n_atoms;
71 +  mpiPlug->nBondsGlobal = entryPlug->n_bonds;
72 +  mpiPlug->nBendsGlobal = entryPlug->n_bends;
73 +  mpiPlug->nTorsionsGlobal = entryPlug->n_torsions;
74 +  mpiPlug->nSRIGlobal = entryPlug->n_SRI;
75 +  mpiPlug->nMolGlobal = entryPlug->n_nmol;
76 +
77 +  numerator = (double) entryPlug->n_atoms;
78 +  denominator = (double) mpiPlug->numberProcessors;
79 +  precast = numerator / denominator;
80 +  nTarget = (int)( precast + 0.5 );
81 +  
82 +  molIndex = 0;
83 +  atomIndex = 0;
84 +  compIndex = 0;
85 +  compStart = 0;
86 +  for( i=0; i<(mpiPlug->numberProcessors-1); i++){
87 +    
88 +    done = 0;
89 +    nLocal = 0;
90 +    molLocal = 0;
91 +
92 +    if( i == mpiPlug->myNode ){
93 +      mpiPlug->myMolStart = molIndex;
94 +      mpiPlug->myAtomStart = atomIndex;
95 +    }
96 +    
97 +    while( !done ){
98 +      
99 +      if( (molIndex-compStart) >= componentsNmol[compIndex] ){
100 +        compStart = molIndex;
101 +        compIndex++;
102 +        continue;
103 +      }
104 +
105 +      nLocal += compStamps[compIndex]->getNAtoms();
106 +      atomIndex += compStamps[compIndex]->getNAtoms();
107 +      molIndex++;
108 +      molLocal++;
109 +      
110 +      if ( nLocal == nTarget ) done = 1;
111 +      
112 +      else if( nLocal < nTarget ){
113 +        smallDiff = nTarget - nLocal;
114 +      }
115 +      else if( nLocal > nTarget ){
116 +        bigDiff = nLocal - nTarget;
117 +        
118 +        if( bigDiff < smallDiff ) done = 1;
119 +        else{
120 +          molIndex--;
121 +          molLocal--;
122 +          atomIndex -= compStamps[compIndex]->getNAtoms();
123 +          nLocal -= compStamps[compIndex]->getNAtoms();
124 +          done = 1;
125 +        }
126 +      }
127 +    }
128 +    
129 +    if( i == mpiPlug->myNode ){
130 +      mpiPlug->myMolEnd = (molIndex - 1);
131 +      mpiPlug->myAtomEnd = (atomIndex - 1);
132 +      mpiPlug->myNlocal = nLocal;
133 +      mpiPlug->myMol = molLocal;
134 +    }
135 +    
136 +    numerator = (double)( entryPlug->n_atoms - atomIndex );
137 +    denominator = (double)( mpiPlug->numberProcessors - (i+1) );
138 +    precast = numerator / denominator;
139 +    nTarget = (int)( precast + 0.5 );
140 +  }
141 +  
142 +  if( mpiPlug->myNode == mpiPlug->numberProcessors-1 ){
143 +      mpiPlug->myMolStart = molIndex;
144 +      mpiPlug->myAtomStart = atomIndex;
145 +
146 +      nLocal = 0;
147 +      molLocal = 0;
148 +      while( compIndex < nComponents ){
149 +        
150 +        if( (molIndex-compStart) >= componentsNmol[compIndex] ){
151 +          compStart = molIndex;
152 +          compIndex++;
153 +          continue;
154 +        }
155 +
156 +        nLocal += compStamps[compIndex]->getNAtoms();
157 +        atomIndex += compStamps[compIndex]->getNAtoms();
158 +        molIndex++;
159 +        molLocal++;
160 +      }
161 +      
162 +      mpiPlug->myMolEnd = (molIndex - 1);
163 +      mpiPlug->myAtomEnd = (atomIndex - 1);
164 +      mpiPlug->myNlocal = nLocal;  
165 +      mpiPlug->myMol = molLocal;
166 +  }
167 +
168 +
169 +  MPI_Allreduce( &nLocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
170 +  
171 +  if( mpiPlug->myNode == 0 ){
172 +    if( testSum != entryPlug->n_atoms ){
173 +      sprintf( painCave.errMsg,
174 +               "The summ of all nLocals, %d, did not equal the total number of atoms, %d.\n",
175 +               testSum, entryPlug->n_atoms );
176 +      painCave.isFatal = 1;
177 +      simError();
178 +    }
179 +  }
180 +
181 +  sprintf( checkPointMsg,
182 +           "Successfully divided the molecules among the processors.\n" );
183 +  MPIcheckPoint();
184 +
185 +  // lets create the identity array
186 + }
187 +
188 +
189 + void wrapSimParallel((void (*fSub)(mpiSimData*, int*, int*, int*))){
190 +  
191 +  mpiSim->setInternal( fSub );
192 + }

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