mdtools/mpi_implementation/mpiSimulation.cpp

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

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


mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
{
  entryPlug = the_entryPlug;
  
  numberProcessors = MPI::COMM_WORLD.Get_size();
  myNode = worldRank;
  
  // let the simulation know were there.
  entryPlug->mpiSim = this;
}


mpiSimulation::~mpiSimulation(){
  
  // empty for now
  
}


void mpiSimulation::divideLabor( void ){

  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;
  int smallDiff, bigDiff;

  int testSum;

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

  simTotAtoms = entryPlug->n_atoms;
  simTotBonds = entryPlug->n_bonds;
  simTotBends = entryPlug->n_bends;
  simTotTorsions = entryPlug->n_torsions;
  simTotSRI = entryPlug->n_SRI;
  simTotNmol = entryPlug->n_nmol;

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

    if( i == myNode ){
      myMolStart = molIndex;
      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 == myNode ){
      myMolEnd = (molIndex - 1);
      myAtomEnd = (atomIndex - 1);
      myNlocal = nLocal;
      myMol = molLocal;
    }
    
    numerator = (double)( entryPlug->n_atoms - atomIndex );
    denominator = (double)( numberProcessors - (i+1) );
    precast = numerator / denominator;
    nTarget = (int)( precast + 0.5 );
  }
  
  if( myNode == numberProcessors-1 ){
      myMolStart = molIndex;
      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++;
      }
      
      myMolEnd = (molIndex - 1);
      myAtomEnd = (atomIndex - 1);
      myNlocal = nLocal;  
      myMol = molLocal;
  }


  MPI_Allreduce( &Nlocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
  
  if( 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
}
Revision:	202
Committed:	Tue Dec 10 21:41:26 2002 UTC (22 years, 4 months ago) by mmeineke
File size:	3607 byte(s)
Log Message:	* empty log message *
#	User	Rev	Content
1	chuckv	195	i#include <cstdlib>
2	chuckv	194	#include <cstring>
3	chuckv	132	#include <mpi.h>
4	chuckv	122
5	chuckv	194	#include "mpiSimulation.hpp"
6			#include "simError.h"
7
8
9
10			mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
11	chuckv	122	{
12	chuckv	195	entryPlug = the_entryPlug;
13
14	chuckv	194	numberProcessors = MPI::COMM_WORLD.Get_size();
15			myNode = worldRank;
16	chuckv	195
17			// let the simulation know were there.
18	chuckv	194	entryPlug->mpiSim = this;
19	chuckv	122	}
20
21
22	chuckv	194	mpiSimulation::~mpiSimulation(){
23	chuckv	195
24	chuckv	194	// empty for now
25	chuckv	195
26	chuckv	194	}
27
28
29	mmeineke	200	void mpiSimulation::divideLabor( void ){
30
31			int nComponents;
32			MoleculeStamp** compStamps;
33			int* componentsNmol;
34
35	chuckv	195	double numerator;
36			double denominator;
37			double precast;
38
39			int nTarget;
40			int molIndex, atomIndex, compIndex, compStart;
41			int done;
42	chuckv	196	int nLocal, molLocal;
43	chuckv	195	int i;
44			int smallDiff, bigDiff;
45
46			int testSum;
47
48	mmeineke	200	nComponents = entryPlug->nComponents;
49			compStamps = entryPlug->compStamps;
50			componentsNmol = entryPlug->componentsNmol;
51
52	mmeineke	202	simTotAtoms = entryPlug->n_atoms;
53			simTotBonds = entryPlug->n_bonds;
54			simTotBends = entryPlug->n_bends;
55			simTotTorsions = entryPlug->n_torsions;
56			simTotSRI = entryPlug->n_SRI;
57			simTotNmol = entryPlug->n_nmol;
58
59	chuckv	195	numerator = (double) entryPlug->n_atoms;
60			denominator = (double) numberProcessors;
61			precast = numerator / denominator;
62			nTarget = (int)( precast + 0.5 );
63
64			molIndex = 0;
65			atomIndex = 0;
66			compIndex = 0;
67			compStart = 0;
68			for( i=0; i<(numberProcessors-1); i++){
69
70			done = 0;
71			nLocal = 0;
72	chuckv	196	molLocal = 0;
73	chuckv	195
74			if( i == myNode ){
75			myMolStart = molIndex;
76			myAtomStart = atomIndex;
77			}
78
79			while( !done ){
80
81			if( (molIndex-compStart) >= componentsNmol[compIndex] ){
82			compStart = molIndex;
83			compIndex++;
84			continue;
85			}
86
87			nLocal += compStamps[compIndex]->getNAtoms();
88			atomIndex += compStamps[compIndex]->getNAtoms();
89			molIndex++;
90	chuckv	196	molLocal++;
91	chuckv	195
92			if ( nLocal == nTarget ) done = 1;
93
94			else if( nLocal < nTarget ){
95			smallDiff = nTarget - nLocal;
96			}
97			else if( nLocal > nTarget ){
98			bigDiff = nLocal - nTarget;
99
100			if( bigDiff < smallDiff ) done = 1;
101			else{
102			molIndex--;
103	chuckv	196	molLocal--;
104	chuckv	195	atomIndex -= compStamps[compIndex]->getNAtoms();
105			nLocal -= compStamps[compIndex]->getNAtoms();
106			done = 1;
107			}
108			}
109			}
110
111			if( i == myNode ){
112			myMolEnd = (molIndex - 1);
113			myAtomEnd = (atomIndex - 1);
114			myNlocal = nLocal;
115	chuckv	196	myMol = molLocal;
116	chuckv	195	}
117
118			numerator = (double)( entryPlug->n_atoms - atomIndex );
119			denominator = (double)( numberProcessors - (i+1) );
120			precast = numerator / denominator;
121			nTarget = (int)( precast + 0.5 );
122			}
123
124			if( myNode == numberProcessors-1 ){
125			myMolStart = molIndex;
126			myAtomStart = atomIndex;
127
128			nLocal = 0;
129	chuckv	196	molLocal = 0;
130	chuckv	195	while( compIndex < nComponents ){
131
132			if( (molIndex-compStart) >= componentsNmol[compIndex] ){
133			compStart = molIndex;
134			compIndex++;
135			continue;
136			}
137
138			nLocal += compStamps[compIndex]->getNAtoms();
139			atomIndex += compStamps[compIndex]->getNAtoms();
140			molIndex++;
141	chuckv	196	molLocal++;
142	chuckv	195	}
143
144			myMolEnd = (molIndex - 1);
145			myAtomEnd = (atomIndex - 1);
146	chuckv	196	myNlocal = nLocal;
147			myMol = molLocal;
148	chuckv	195	}
149
150
151			MPI_Allreduce( &Nlocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
152
153			if( myNode == 0 ){
154			if( testSum != entryPlug->n_atoms ){
155			sprintf( painCave.errMsg,
156			"The summ of all nLocals, %d, did not equal the total number of atoms, %d.\n",
157			testSum, entryPlug->n_atoms );
158			painCave.isFatal = 1;
159			simError();
160			}
161			}
162
163			sprintf( checkPointMsg,
164			"Successfully divided the molecules among the processors.\n" );
165			MPIcheckPoint();
166	chuckv	196
167			// lets create the identity array
168	chuckv	195	}