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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 202 by mmeineke, Tue Dec 10 21:41:26 2002 UTC vs.
Revision 215 by chuckv, Thu Dec 19 21:59:51 2002 UTC

# Line 5 | Line 5 | i#include <cstdlib>
5   #include "mpiSimulation.hpp"
6   #include "simError.h"
7  
8 + mpiSimulation* mpiSim;
9  
9 –
10   mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
11   {
12    entryPlug = the_entryPlug;
13 +  mpiPlug = new MpiSimData;
14    
15 <  numberProcessors = MPI::COMM_WORLD.Get_size();
16 <  myNode = worldRank;
15 >  mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
16 >  mpiPlug->myNode = worldRank;
17    
18 <  // let the simulation know were there.
18 <  entryPlug->mpiSim = this;
18 >
19   }
20  
21  
22   mpiSimulation::~mpiSimulation(){
23    
24 <  // empty for now
24 >  delete mpiPlug;
25 >  // perhaps we should let fortran know the party is over.
26    
27   }
28  
# Line 49 | Line 50 | void mpiSimulation::divideLabor( void ){
50    compStamps = entryPlug->compStamps;
51    componentsNmol = entryPlug->componentsNmol;
52  
53 <  simTotAtoms = entryPlug->n_atoms;
54 <  simTotBonds = entryPlug->n_bonds;
55 <  simTotBends = entryPlug->n_bends;
56 <  simTotTorsions = entryPlug->n_torsions;
57 <  simTotSRI = entryPlug->n_SRI;
58 <  simTotNmol = entryPlug->n_nmol;
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) numberProcessors;
61 >  denominator = (double) mpiPlug->numberProcessors;
62    precast = numerator / denominator;
63    nTarget = (int)( precast + 0.5 );
64    
# Line 65 | Line 66 | void mpiSimulation::divideLabor( void ){
66    atomIndex = 0;
67    compIndex = 0;
68    compStart = 0;
69 <  for( i=0; i<(numberProcessors-1); i++){
69 >  for( i=0; i<(mpiPlug->numberProcessors-1); i++){
70      
71      done = 0;
72      nLocal = 0;
73      molLocal = 0;
74  
75 <    if( i == myNode ){
76 <      myMolStart = molIndex;
77 <      myAtomStart = atomIndex;
75 >    if( i == mpiPlug->myNode ){
76 >      mpiPlug->myMolStart = molIndex;
77 >      mpiPlug->myAtomStart = atomIndex;
78      }
79      
80      while( !done ){
# Line 108 | Line 109 | void mpiSimulation::divideLabor( void ){
109        }
110      }
111      
112 <    if( i == myNode ){
113 <      myMolEnd = (molIndex - 1);
114 <      myAtomEnd = (atomIndex - 1);
115 <      myNlocal = nLocal;
116 <      myMol = molLocal;
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)( numberProcessors - (i+1) );
120 >    denominator = (double)( mpiPlug->numberProcessors - (i+1) );
121      precast = numerator / denominator;
122      nTarget = (int)( precast + 0.5 );
123    }
124    
125 <  if( myNode == numberProcessors-1 ){
126 <      myMolStart = molIndex;
127 <      myAtomStart = atomIndex;
125 >  if( mpiPlug->myNode == mpiPlug->numberProcessors-1 ){
126 >      mpiPlug->myMolStart = molIndex;
127 >      mpiPlug->myAtomStart = atomIndex;
128  
129        nLocal = 0;
130        molLocal = 0;
# Line 141 | Line 142 | void mpiSimulation::divideLabor( void ){
142          molLocal++;
143        }
144        
145 <      myMolEnd = (molIndex - 1);
146 <      myAtomEnd = (atomIndex - 1);
147 <      myNlocal = nLocal;  
148 <      myMol = molLocal;
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 );
152 >  MPI_Allreduce( &nLocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
153    
154 <  if( myNode == 0 ){
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",

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