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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 252 by chuckv, Tue Jan 28 22:16:55 2003 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 > 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 <  int mpi_error;
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::Get_size();
33 <  myNode = MPI::Comm::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 < mpiSimulation::mpiInitSimulation(SimInfo* entry_plug)
16 < {
40 > void mpiSimulation::wrapMe(){
41  
42 <  // need to get nmol here......
42 >  wrapsimparallelmod_( wrapSimParallel );
43 > }
44  
45  
46  
47 <  myMolStart = nint(float(node)/numberProcessors*entry_plug->n_mol);
48 <  myMolEnd   = nint(float(node + 1)/numberProcessors*entry_plug->n_mol;);
49 <  nMolLocal  = myMolEnd - myMolStart + 1
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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