ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/mdtools/mpi_implementation/mpiSimulation.cpp
(Generate patch)

Comparing trunk/mdtools/mpi_implementation/mpiSimulation.cpp (file contents):
Revision 195 by chuckv, Thu Dec 5 18:53:40 2002 UTC vs.
Revision 252 by chuckv, Tue Jan 28 22:16:55 2003 UTC

# Line 5 | Line 5 | i#include <cstdlib>
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 <  numberProcessors = MPI::COMM_WORLD.Get_size();
25 <  myNode = worldRank;
24 >  mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
25 >  mpiPlug->myNode = worldRank;
26    
27 <  // let the simulation know were there.
28 <  entryPlug->mpiSim = this;
27 >  mpiSim = this;
28 >  wrapMe();
29 >
30   }
31  
32  
33   mpiSimulation::~mpiSimulation(){
34    
35 <  // empty for now
35 >  delete mpiPlug;
36 >  // perhaps we should let fortran know the party is over.
37    
38   }
39  
40 + void mpiSimulation::wrapMe(){
41  
42 < void mpiSimulation::divideLabor(int nComponents, MoleculeStamp** compStamps, int* componentsNmol ){
43 <  
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;
# Line 35 | Line 57 | void mpiSimulation::divideLabor(int nComponents, Molec
57    int nTarget;
58    int molIndex, atomIndex, compIndex, compStart;
59    int done;
60 <  int nLocal;
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) numberProcessors;
78 >  denominator = (double) mpiPlug->numberProcessors;
79    precast = numerator / denominator;
80    nTarget = (int)( precast + 0.5 );
81    
# Line 50 | Line 83 | void mpiSimulation::divideLabor(int nComponents, Molec
83    atomIndex = 0;
84    compIndex = 0;
85    compStart = 0;
86 <  for( i=0; i<(numberProcessors-1); i++){
86 >  for( i=0; i<(mpiPlug->numberProcessors-1); i++){
87      
88      done = 0;
89      nLocal = 0;
90 +    molLocal = 0;
91  
92 <    if( i == myNode ){
93 <      myMolStart = molIndex;
94 <      myAtomStart = atomIndex;
92 >    if( i == mpiPlug->myNode ){
93 >      mpiPlug->myMolStart = molIndex;
94 >      mpiPlug->myAtomStart = atomIndex;
95      }
96      
97      while( !done ){
# Line 71 | Line 105 | void mpiSimulation::divideLabor(int nComponents, Molec
105        nLocal += compStamps[compIndex]->getNAtoms();
106        atomIndex += compStamps[compIndex]->getNAtoms();
107        molIndex++;
108 +      molLocal++;
109        
110        if ( nLocal == nTarget ) done = 1;
111        
# Line 83 | Line 118 | void mpiSimulation::divideLabor(int nComponents, Molec
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;
# Line 90 | Line 126 | void mpiSimulation::divideLabor(int nComponents, Molec
126        }
127      }
128      
129 <    if( i == myNode ){
130 <      myMolEnd = (molIndex - 1);
131 <      myAtomEnd = (atomIndex - 1);
132 <      myNlocal = nLocal;
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)( numberProcessors - (i+1) );
137 >    denominator = (double)( mpiPlug->numberProcessors - (i+1) );
138      precast = numerator / denominator;
139      nTarget = (int)( precast + 0.5 );
140    }
141    
142 <  if( myNode == numberProcessors-1 ){
143 <      myMolStart = molIndex;
144 <      myAtomStart = atomIndex;
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] ){
# Line 118 | Line 156 | void mpiSimulation::divideLabor(int nComponents, Molec
156          nLocal += compStamps[compIndex]->getNAtoms();
157          atomIndex += compStamps[compIndex]->getNAtoms();
158          molIndex++;
159 +        molLocal++;
160        }
161        
162 <      myMolEnd = (molIndex - 1);
163 <      myAtomEnd = (atomIndex - 1);
164 <      myNlocal = nLocal;  
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 );
169 >  MPI_Allreduce( &nLocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
170    
171 <  if( myNode == 0 ){
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",
# Line 141 | Line 181 | void mpiSimulation::divideLabor(int nComponents, Molec
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 + }

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines