mdtools/libmdCode/mpiSimulation.cpp

#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();
}
  
Revision:	294
Committed:	Thu Mar 6 17:04:09 2003 UTC (21 years, 4 months ago) by mmeineke
File size:	4791 byte(s)
Log Message:	finished conversion of all function wrapping into fortranWrappers.cpp and .hpp respectively
#	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	mmeineke	294	#include <fortranWrappers.hpp>
9	mmeineke	274
10
11
12
13			mpiSimulation* mpiSim;
14
15			mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
16			{
17			entryPlug = the_entryPlug;
18			mpiPlug = new mpiSimData;
19
20			mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
21			mpiPlug->myNode = worldRank;
22
23			mpiSim = this;
24	mmeineke	294	wrapMeSimParallel( this );
25	mmeineke	274	}
26
27
28			mpiSimulation::~mpiSimulation(){
29
30			delete mpiPlug;
31			// perhaps we should let fortran know the party is over.
32
33			}
34
35
36
37			int* mpiSimulation::divideLabor( void ){
38
39			int* globalIndex;
40
41			int nComponents;
42			MoleculeStamp** compStamps;
43			int* componentsNmol;
44
45			double numerator;
46			double denominator;
47			double precast;
48
49			int nTarget;
50			int molIndex, atomIndex, compIndex, compStart;
51			int done;
52			int nLocal, molLocal;
53			int i, index;
54			int smallDiff, bigDiff;
55
56			int testSum;
57
58			nComponents = entryPlug->nComponents;
59			compStamps = entryPlug->compStamps;
60			componentsNmol = entryPlug->componentsNmol;
61
62			mpiPlug->nAtomsGlobal = entryPlug->n_atoms;
63			mpiPlug->nBondsGlobal = entryPlug->n_bonds;
64			mpiPlug->nBendsGlobal = entryPlug->n_bends;
65			mpiPlug->nTorsionsGlobal = entryPlug->n_torsions;
66			mpiPlug->nSRIGlobal = entryPlug->n_SRI;
67			mpiPlug->nMolGlobal = entryPlug->n_mol;
68
69			numerator = (double) entryPlug->n_atoms;
70			denominator = (double) mpiPlug->numberProcessors;
71			precast = numerator / denominator;
72			nTarget = (int)( precast + 0.5 );
73
74			molIndex = 0;
75			atomIndex = 0;
76			compIndex = 0;
77			compStart = 0;
78			for( i=0; i<(mpiPlug->numberProcessors-1); i++){
79
80			done = 0;
81			nLocal = 0;
82			molLocal = 0;
83
84			if( i == mpiPlug->myNode ){
85			mpiPlug->myMolStart = molIndex;
86			mpiPlug->myAtomStart = atomIndex;
87			}
88
89			while( !done ){
90
91			if( (molIndex-compStart) >= componentsNmol[compIndex] ){
92			compStart = molIndex;
93			compIndex++;
94			continue;
95			}
96
97			nLocal += compStamps[compIndex]->getNAtoms();
98			atomIndex += compStamps[compIndex]->getNAtoms();
99			molIndex++;
100			molLocal++;
101
102			if ( nLocal == nTarget ) done = 1;
103
104			else if( nLocal < nTarget ){
105			smallDiff = nTarget - nLocal;
106			}
107			else if( nLocal > nTarget ){
108			bigDiff = nLocal - nTarget;
109
110			if( bigDiff < smallDiff ) done = 1;
111			else{
112			molIndex--;
113			molLocal--;
114			atomIndex -= compStamps[compIndex]->getNAtoms();
115			nLocal -= compStamps[compIndex]->getNAtoms();
116			done = 1;
117			}
118			}
119			}
120
121			if( i == mpiPlug->myNode ){
122			mpiPlug->myMolEnd = (molIndex - 1);
123			mpiPlug->myAtomEnd = (atomIndex - 1);
124			mpiPlug->myNlocal = nLocal;
125			mpiPlug->myMol = molLocal;
126			}
127
128			numerator = (double)( entryPlug->n_atoms - atomIndex );
129			denominator = (double)( mpiPlug->numberProcessors - (i+1) );
130			precast = numerator / denominator;
131			nTarget = (int)( precast + 0.5 );
132			}
133
134			if( mpiPlug->myNode == mpiPlug->numberProcessors-1 ){
135			mpiPlug->myMolStart = molIndex;
136			mpiPlug->myAtomStart = atomIndex;
137
138			nLocal = 0;
139			molLocal = 0;
140			while( compIndex < nComponents ){
141
142			if( (molIndex-compStart) >= componentsNmol[compIndex] ){
143			compStart = molIndex;
144			compIndex++;
145			continue;
146			}
147
148			nLocal += compStamps[compIndex]->getNAtoms();
149			atomIndex += compStamps[compIndex]->getNAtoms();
150			molIndex++;
151			molLocal++;
152			}
153
154			mpiPlug->myMolEnd = (molIndex - 1);
155			mpiPlug->myAtomEnd = (atomIndex - 1);
156			mpiPlug->myNlocal = nLocal;
157			mpiPlug->myMol = molLocal;
158			}
159
160
161			MPI_Allreduce( &nLocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
162
163			if( mpiPlug->myNode == 0 ){
164			if( testSum != entryPlug->n_atoms ){
165			sprintf( painCave.errMsg,
166			"The summ of all nLocals, %d, did not equal the total number of atoms, %d.\n",
167			testSum, entryPlug->n_atoms );
168			painCave.isFatal = 1;
169			simError();
170			}
171			}
172
173			sprintf( checkPointMsg,
174			"Successfully divided the molecules among the processors.\n" );
175			MPIcheckPoint();
176
177			// lets create the identity array
178
179			globalIndex = new int[mpiPlug->myNlocal];
180			index = mpiPlug->myAtomStart;
181			for( i=0; i<mpiPlug->myNlocal; i++){
182			globalIndex[i] = index;
183			index++;
184			}
185
186			return globalIndex;
187			}
188
189
190			void mpiSimulation::mpiRefresh( void ){
191
192			int isError, i;
193			int *globalIndex = new int[mpiPlug->myNlocal];
194
195			for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex();
196
197
198			isError = 0;
199			setFsimParallel( mpiPlug, &(entryPlug->n_atoms), globalIndex, &isError );
200			if( isError ){
201
202			sprintf( painCave.errMsg,
203			"mpiRefresh errror: fortran didn't like something we gave it.\n" );
204			painCave.isFatal = 1;
205			simError();
206			}
207
208			delete[] globalIndex;
209
210			sprintf( checkPointMsg,
211			" mpiRefresh successful.\n" );
212			MPIcheckPoint();
213			}
214