mdtools/libmdCode/mpiSimulation.cpp

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

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

extern "C"{
  void wrapsimparallelmod_( void (*wrapFunction)(void (*fSub)( mpiSimData*,
                                                               int*, int*, 
                                                               int*)));
}

void wrapSimParallel(void (*fSub)(mpiSimData*, int*, int*, int*));


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;
  wrapMe();

}


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

void mpiSimulation::wrapMe(){

  wrapsimparallelmod_( wrapSimParallel );
}


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 wrapSimParallel(void (*fSub)(mpiSimData*, int*, int*, int*)){
  
  mpiSim->setInternal( fSub );
}


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();
}
  
Revision:	275
Committed:	Tue Feb 18 21:06:36 2003 UTC (21 years, 6 months ago) by mmeineke
File size:	5132 byte(s)
Log Message:	libmdCode builds.
#	User	Rev	Content
1	mmeineke	274	#include <cstdlib>
2			#include <cstring>
3			#include <mpi.h>
4	mmeineke	275	#include <mpi++.h>
5	mmeineke	274
6			#include "mpiSimulation.hpp"
7			#include "simError.h"
8
9			extern "C"{
10			void wrapsimparallelmod_( void (wrapFunction)(void (fSub)( mpiSimData*,
11			int, int,
12			int*)));
13			}
14
15			void wrapSimParallel(void (fSub)(mpiSimData, int, int, int*));
16
17
18			mpiSimulation* mpiSim;
19
20			mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
21			{
22			entryPlug = the_entryPlug;
23			mpiPlug = new mpiSimData;
24
25			mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
26			mpiPlug->myNode = worldRank;
27
28			mpiSim = this;
29			wrapMe();
30
31			}
32
33
34			mpiSimulation::~mpiSimulation(){
35
36			delete mpiPlug;
37			// perhaps we should let fortran know the party is over.
38
39			}
40
41			void mpiSimulation::wrapMe(){
42
43			wrapsimparallelmod_( wrapSimParallel );
44			}
45
46
47
48			int* mpiSimulation::divideLabor( void ){
49
50			int* globalIndex;
51
52			int nComponents;
53			MoleculeStamp** compStamps;
54			int* componentsNmol;
55
56			double numerator;
57			double denominator;
58			double precast;
59
60			int nTarget;
61			int molIndex, atomIndex, compIndex, compStart;
62			int done;
63			int nLocal, molLocal;
64			int i, index;
65			int smallDiff, bigDiff;
66
67			int testSum;
68
69			nComponents = entryPlug->nComponents;
70			compStamps = entryPlug->compStamps;
71			componentsNmol = entryPlug->componentsNmol;
72
73			mpiPlug->nAtomsGlobal = entryPlug->n_atoms;
74			mpiPlug->nBondsGlobal = entryPlug->n_bonds;
75			mpiPlug->nBendsGlobal = entryPlug->n_bends;
76			mpiPlug->nTorsionsGlobal = entryPlug->n_torsions;
77			mpiPlug->nSRIGlobal = entryPlug->n_SRI;
78			mpiPlug->nMolGlobal = entryPlug->n_mol;
79
80			numerator = (double) entryPlug->n_atoms;
81			denominator = (double) mpiPlug->numberProcessors;
82			precast = numerator / denominator;
83			nTarget = (int)( precast + 0.5 );
84
85			molIndex = 0;
86			atomIndex = 0;
87			compIndex = 0;
88			compStart = 0;
89			for( i=0; i<(mpiPlug->numberProcessors-1); i++){
90
91			done = 0;
92			nLocal = 0;
93			molLocal = 0;
94
95			if( i == mpiPlug->myNode ){
96			mpiPlug->myMolStart = molIndex;
97			mpiPlug->myAtomStart = atomIndex;
98			}
99
100			while( !done ){
101
102			if( (molIndex-compStart) >= componentsNmol[compIndex] ){
103			compStart = molIndex;
104			compIndex++;
105			continue;
106			}
107
108			nLocal += compStamps[compIndex]->getNAtoms();
109			atomIndex += compStamps[compIndex]->getNAtoms();
110			molIndex++;
111			molLocal++;
112
113			if ( nLocal == nTarget ) done = 1;
114
115			else if( nLocal < nTarget ){
116			smallDiff = nTarget - nLocal;
117			}
118			else if( nLocal > nTarget ){
119			bigDiff = nLocal - nTarget;
120
121			if( bigDiff < smallDiff ) done = 1;
122			else{
123			molIndex--;
124			molLocal--;
125			atomIndex -= compStamps[compIndex]->getNAtoms();
126			nLocal -= compStamps[compIndex]->getNAtoms();
127			done = 1;
128			}
129			}
130			}
131
132			if( i == mpiPlug->myNode ){
133			mpiPlug->myMolEnd = (molIndex - 1);
134			mpiPlug->myAtomEnd = (atomIndex - 1);
135			mpiPlug->myNlocal = nLocal;
136			mpiPlug->myMol = molLocal;
137			}
138
139			numerator = (double)( entryPlug->n_atoms - atomIndex );
140			denominator = (double)( mpiPlug->numberProcessors - (i+1) );
141			precast = numerator / denominator;
142			nTarget = (int)( precast + 0.5 );
143			}
144
145			if( mpiPlug->myNode == mpiPlug->numberProcessors-1 ){
146			mpiPlug->myMolStart = molIndex;
147			mpiPlug->myAtomStart = atomIndex;
148
149			nLocal = 0;
150			molLocal = 0;
151			while( compIndex < nComponents ){
152
153			if( (molIndex-compStart) >= componentsNmol[compIndex] ){
154			compStart = molIndex;
155			compIndex++;
156			continue;
157			}
158
159			nLocal += compStamps[compIndex]->getNAtoms();
160			atomIndex += compStamps[compIndex]->getNAtoms();
161			molIndex++;
162			molLocal++;
163			}
164
165			mpiPlug->myMolEnd = (molIndex - 1);
166			mpiPlug->myAtomEnd = (atomIndex - 1);
167			mpiPlug->myNlocal = nLocal;
168			mpiPlug->myMol = molLocal;
169			}
170
171
172			MPI_Allreduce( &nLocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
173
174			if( mpiPlug->myNode == 0 ){
175			if( testSum != entryPlug->n_atoms ){
176			sprintf( painCave.errMsg,
177			"The summ of all nLocals, %d, did not equal the total number of atoms, %d.\n",
178			testSum, entryPlug->n_atoms );
179			painCave.isFatal = 1;
180			simError();
181			}
182			}
183
184			sprintf( checkPointMsg,
185			"Successfully divided the molecules among the processors.\n" );
186			MPIcheckPoint();
187
188			// lets create the identity array
189
190			globalIndex = new int[mpiPlug->myNlocal];
191			index = mpiPlug->myAtomStart;
192			for( i=0; i<mpiPlug->myNlocal; i++){
193			globalIndex[i] = index;
194			index++;
195			}
196
197			return globalIndex;
198			}
199
200
201			void wrapSimParallel(void (fSub)(mpiSimData, int, int, int*)){
202
203			mpiSim->setInternal( fSub );
204			}
205
206
207			void mpiSimulation::mpiRefresh( void ){
208
209			int isError, i;
210			int *globalIndex = new int[mpiPlug->myNlocal];
211
212			for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex();
213
214
215			isError = 0;
216			setFsimParallel( mpiPlug, &(entryPlug->n_atoms), globalIndex, &isError );
217			if( isError ){
218
219			sprintf( painCave.errMsg,
220			"mpiRefresh errror: fortran didn't like something we gave it.\n" );
221			painCave.isFatal = 1;
222			simError();
223			}
224
225			delete[] globalIndex;
226
227			sprintf( checkPointMsg,
228			" mpiRefresh successful.\n" );
229			MPIcheckPoint();
230			}
231