OOPSE/libmdtools/mpiSimulation.cpp

#ifdef IS_MPI

#include <cstdlib>
#include <cstring>
#include <mpi.h>
#include <mpi++.h>

#include "mpiSimulation.hpp"
#include "simError.h"
#include "fortranWrappers.hpp"


mpiSimulation* mpiSim;

mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
{
  entryPlug = the_entryPlug;
  mpiPlug = new mpiSimData;
  
  mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
  mpiPlug->myNode = worldRank;
  
  mpiSim = this;
  wrapMeSimParallel( this );
}


mpiSimulation::~mpiSimulation(){
  
  delete mpiPlug;
  // perhaps we should let fortran know the party is over.
  
}


int* mpiSimulation::divideLabor( void ){

  int* globalIndex;

  int nComponents;
  MoleculeStamp** compStamps;
  int* componentsNmol;

  double numerator;
  double denominator;
  double precast;

  int nTarget;
  int molIndex, atomIndex, compIndex, compStart;
  int done;
  int nLocal, molLocal;
  int i, index;
  int smallDiff, bigDiff;

  int testSum;

  nComponents = entryPlug->nComponents;
  compStamps = entryPlug->compStamps;
  componentsNmol = entryPlug->componentsNmol;

  mpiPlug->nAtomsGlobal = entryPlug->n_atoms;
  mpiPlug->nBondsGlobal = entryPlug->n_bonds;
  mpiPlug->nBendsGlobal = entryPlug->n_bends;
  mpiPlug->nTorsionsGlobal = entryPlug->n_torsions;
  mpiPlug->nSRIGlobal = entryPlug->n_SRI;
  mpiPlug->nMolGlobal = entryPlug->n_mol;

  numerator = (double) entryPlug->n_atoms;
  denominator = (double) mpiPlug->numberProcessors;
  precast = numerator / denominator;
  nTarget = (int)( precast + 0.5 );
  
  molIndex = 0;
  atomIndex = 0;
  compIndex = 0;
  compStart = 0;
  for( i=0; i<(mpiPlug->numberProcessors-1); i++){
    
    done = 0;
    nLocal = 0;
    molLocal = 0;

    if( i == mpiPlug->myNode ){
      mpiPlug->myMolStart = molIndex;
      mpiPlug->myAtomStart = atomIndex;
    }
    
    while( !done ){
      
      if( (molIndex-compStart) >= componentsNmol[compIndex] ){
        compStart = molIndex;
        compIndex++;
        continue;
      }

      nLocal += compStamps[compIndex]->getNAtoms();
      atomIndex += compStamps[compIndex]->getNAtoms();
      molIndex++;
      molLocal++;
      
      if ( nLocal == nTarget ) done = 1;
      
      else if( nLocal < nTarget ){
        smallDiff = nTarget - nLocal;
      }
      else if( nLocal > nTarget ){
        bigDiff = nLocal - nTarget;
        
        if( bigDiff < smallDiff ) done = 1;
        else{
          molIndex--;
          molLocal--;
          atomIndex -= compStamps[compIndex]->getNAtoms();
          nLocal -= compStamps[compIndex]->getNAtoms();
          done = 1;
        }
      }
    }
    
    if( i == mpiPlug->myNode ){
      mpiPlug->myMolEnd = (molIndex - 1);
      mpiPlug->myAtomEnd = (atomIndex - 1);
      mpiPlug->myNlocal = nLocal;
      mpiPlug->myMol = molLocal;
    }
    
    numerator = (double)( entryPlug->n_atoms - atomIndex );
    denominator = (double)( mpiPlug->numberProcessors - (i+1) );
    precast = numerator / denominator;
    nTarget = (int)( precast + 0.5 );
  }
  
  if( mpiPlug->myNode == mpiPlug->numberProcessors-1 ){
      mpiPlug->myMolStart = molIndex;
      mpiPlug->myAtomStart = atomIndex;

      nLocal = 0;
      molLocal = 0;
      while( compIndex < nComponents ){
        
        if( (molIndex-compStart) >= componentsNmol[compIndex] ){
          compStart = molIndex;
          compIndex++;
          continue;
        }

        nLocal += compStamps[compIndex]->getNAtoms();
        atomIndex += compStamps[compIndex]->getNAtoms();
        molIndex++;
        molLocal++;
      }
      
      mpiPlug->myMolEnd = (molIndex - 1);
      mpiPlug->myAtomEnd = (atomIndex - 1);
      mpiPlug->myNlocal = nLocal;  
      mpiPlug->myMol = molLocal;
  }


  MPI_Allreduce( &nLocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
  
  if( mpiPlug->myNode == 0 ){
    if( testSum != entryPlug->n_atoms ){
      sprintf( painCave.errMsg,
               "The summ of all nLocals, %d, did not equal the total number of atoms, %d.\n",
               testSum, entryPlug->n_atoms );
      painCave.isFatal = 1;
      simError();
    }
  }

  sprintf( checkPointMsg,
           "Successfully divided the molecules among the processors.\n" );
  MPIcheckPoint();

  // lets create the identity array

  globalIndex = new int[mpiPlug->myNlocal];
  index = mpiPlug->myAtomStart;
  for( i=0; i<mpiPlug->myNlocal; i++){
    globalIndex[i] = index;
    index++;
  }

  return globalIndex;
}


void mpiSimulation::mpiRefresh( void ){

  int isError, i;
  int *globalIndex = new int[mpiPlug->myNlocal];

  for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex();

  
  isError = 0;
  setFsimParallel( mpiPlug, &(entryPlug->n_atoms), globalIndex, &isError );
  if( isError ){

    sprintf( painCave.errMsg,
             "mpiRefresh errror: fortran didn't like something we gave it.\n" );
    painCave.isFatal = 1;
    simError();
  }

  delete[] globalIndex;

  sprintf( checkPointMsg,
           " mpiRefresh successful.\n" );
  MPIcheckPoint();
}
 

#endif // is_mpi
Revision:	377
Committed:	Fri Mar 21 17:42:12 2003 UTC (21 years, 3 months ago) by mmeineke
Original Path:	*branches/mmeineke/OOPSE/libmdtools/mpiSimulation.cpp*
File size:	4823 byte(s)
Log Message:	New OOPSE Tree
#	User	Rev	Content
1	mmeineke	377	#ifdef IS_MPI
2
3			#include <cstdlib>
4			#include <cstring>
5			#include <mpi.h>
6			#include <mpi++.h>
7
8			#include "mpiSimulation.hpp"
9			#include "simError.h"
10			#include "fortranWrappers.hpp"
11
12
13
14
15			mpiSimulation* mpiSim;
16
17			mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
18			{
19			entryPlug = the_entryPlug;
20			mpiPlug = new mpiSimData;
21
22			mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
23			mpiPlug->myNode = worldRank;
24
25			mpiSim = this;
26			wrapMeSimParallel( this );
27			}
28
29
30			mpiSimulation::~mpiSimulation(){
31
32			delete mpiPlug;
33			// perhaps we should let fortran know the party is over.
34
35			}
36
37
38
39			int* mpiSimulation::divideLabor( void ){
40
41			int* globalIndex;
42
43			int nComponents;
44			MoleculeStamp** compStamps;
45			int* componentsNmol;
46
47			double numerator;
48			double denominator;
49			double precast;
50
51			int nTarget;
52			int molIndex, atomIndex, compIndex, compStart;
53			int done;
54			int nLocal, molLocal;
55			int i, index;
56			int smallDiff, bigDiff;
57
58			int testSum;
59
60			nComponents = entryPlug->nComponents;
61			compStamps = entryPlug->compStamps;
62			componentsNmol = entryPlug->componentsNmol;
63
64			mpiPlug->nAtomsGlobal = entryPlug->n_atoms;
65			mpiPlug->nBondsGlobal = entryPlug->n_bonds;
66			mpiPlug->nBendsGlobal = entryPlug->n_bends;
67			mpiPlug->nTorsionsGlobal = entryPlug->n_torsions;
68			mpiPlug->nSRIGlobal = entryPlug->n_SRI;
69			mpiPlug->nMolGlobal = entryPlug->n_mol;
70
71			numerator = (double) entryPlug->n_atoms;
72			denominator = (double) mpiPlug->numberProcessors;
73			precast = numerator / denominator;
74			nTarget = (int)( precast + 0.5 );
75
76			molIndex = 0;
77			atomIndex = 0;
78			compIndex = 0;
79			compStart = 0;
80			for( i=0; i<(mpiPlug->numberProcessors-1); i++){
81
82			done = 0;
83			nLocal = 0;
84			molLocal = 0;
85
86			if( i == mpiPlug->myNode ){
87			mpiPlug->myMolStart = molIndex;
88			mpiPlug->myAtomStart = atomIndex;
89			}
90
91			while( !done ){
92
93			if( (molIndex-compStart) >= componentsNmol[compIndex] ){
94			compStart = molIndex;
95			compIndex++;
96			continue;
97			}
98
99			nLocal += compStamps[compIndex]->getNAtoms();
100			atomIndex += compStamps[compIndex]->getNAtoms();
101			molIndex++;
102			molLocal++;
103
104			if ( nLocal == nTarget ) done = 1;
105
106			else if( nLocal < nTarget ){
107			smallDiff = nTarget - nLocal;
108			}
109			else if( nLocal > nTarget ){
110			bigDiff = nLocal - nTarget;
111
112			if( bigDiff < smallDiff ) done = 1;
113			else{
114			molIndex--;
115			molLocal--;
116			atomIndex -= compStamps[compIndex]->getNAtoms();
117			nLocal -= compStamps[compIndex]->getNAtoms();
118			done = 1;
119			}
120			}
121			}
122
123			if( i == mpiPlug->myNode ){
124			mpiPlug->myMolEnd = (molIndex - 1);
125			mpiPlug->myAtomEnd = (atomIndex - 1);
126			mpiPlug->myNlocal = nLocal;
127			mpiPlug->myMol = molLocal;
128			}
129
130			numerator = (double)( entryPlug->n_atoms - atomIndex );
131			denominator = (double)( mpiPlug->numberProcessors - (i+1) );
132			precast = numerator / denominator;
133			nTarget = (int)( precast + 0.5 );
134			}
135
136			if( mpiPlug->myNode == mpiPlug->numberProcessors-1 ){
137			mpiPlug->myMolStart = molIndex;
138			mpiPlug->myAtomStart = atomIndex;
139
140			nLocal = 0;
141			molLocal = 0;
142			while( compIndex < nComponents ){
143
144			if( (molIndex-compStart) >= componentsNmol[compIndex] ){
145			compStart = molIndex;
146			compIndex++;
147			continue;
148			}
149
150			nLocal += compStamps[compIndex]->getNAtoms();
151			atomIndex += compStamps[compIndex]->getNAtoms();
152			molIndex++;
153			molLocal++;
154			}
155
156			mpiPlug->myMolEnd = (molIndex - 1);
157			mpiPlug->myAtomEnd = (atomIndex - 1);
158			mpiPlug->myNlocal = nLocal;
159			mpiPlug->myMol = molLocal;
160			}
161
162
163			MPI_Allreduce( &nLocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
164
165			if( mpiPlug->myNode == 0 ){
166			if( testSum != entryPlug->n_atoms ){
167			sprintf( painCave.errMsg,
168			"The summ of all nLocals, %d, did not equal the total number of atoms, %d.\n",
169			testSum, entryPlug->n_atoms );
170			painCave.isFatal = 1;
171			simError();
172			}
173			}
174
175			sprintf( checkPointMsg,
176			"Successfully divided the molecules among the processors.\n" );
177			MPIcheckPoint();
178
179			// lets create the identity array
180
181			globalIndex = new int[mpiPlug->myNlocal];
182			index = mpiPlug->myAtomStart;
183			for( i=0; i<mpiPlug->myNlocal; i++){
184			globalIndex[i] = index;
185			index++;
186			}
187
188			return globalIndex;
189			}
190
191
192			void mpiSimulation::mpiRefresh( void ){
193
194			int isError, i;
195			int *globalIndex = new int[mpiPlug->myNlocal];
196
197			for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex();
198
199
200			isError = 0;
201			setFsimParallel( mpiPlug, &(entryPlug->n_atoms), globalIndex, &isError );
202			if( isError ){
203
204			sprintf( painCave.errMsg,
205			"mpiRefresh errror: fortran didn't like something we gave it.\n" );
206			painCave.isFatal = 1;
207			simError();
208			}
209
210			delete[] globalIndex;
211
212			sprintf( checkPointMsg,
213			" mpiRefresh successful.\n" );
214			MPIcheckPoint();
215			}
216
217
218			#endif // is_mpi