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(int nComponents, MoleculeStamp** compStamps, int* componentsNmol ){
  
  double numerator;
  double denominator;
  double precast;

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

  int testSum;

  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;

    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++;
      
      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--;
          atomIndex -= compStamps[compIndex]->getNAtoms();
          nLocal -= compStamps[compIndex]->getNAtoms();
          done = 1;
        }
      }
    }
    
    if( i == myNode ){
      myMolEnd = (molIndex - 1);
      myAtomEnd = (atomIndex - 1);
      myNlocal = nLocal;
    }
    
    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;
      while( compIndex < nComponents ){
        
        if( (molIndex-compStart) >= componentsNmol[compIndex] ){
          compStart = molIndex;
          compIndex++;
          continue;
        }

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


  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();
}
Revision:	195
Committed:	Thu Dec 5 18:53:40 2002 UTC (22 years, 11 months ago) by chuckv
File size:	3075 byte(s)
Log Message:	Added divideLabor.
#	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	chuckv	195	void mpiSimulation::divideLabor(int nComponents, MoleculeStamp** compStamps, int* componentsNmol ){
30
31			double numerator;
32			double denominator;
33			double precast;
34
35			int nTarget;
36			int molIndex, atomIndex, compIndex, compStart;
37			int done;
38			int nLocal;
39			int i;
40			int smallDiff, bigDiff;
41
42			int testSum;
43
44			numerator = (double) entryPlug->n_atoms;
45			denominator = (double) numberProcessors;
46			precast = numerator / denominator;
47			nTarget = (int)( precast + 0.5 );
48
49			molIndex = 0;
50			atomIndex = 0;
51			compIndex = 0;
52			compStart = 0;
53			for( i=0; i<(numberProcessors-1); i++){
54
55			done = 0;
56			nLocal = 0;
57
58			if( i == myNode ){
59			myMolStart = molIndex;
60			myAtomStart = atomIndex;
61			}
62
63			while( !done ){
64
65			if( (molIndex-compStart) >= componentsNmol[compIndex] ){
66			compStart = molIndex;
67			compIndex++;
68			continue;
69			}
70
71			nLocal += compStamps[compIndex]->getNAtoms();
72			atomIndex += compStamps[compIndex]->getNAtoms();
73			molIndex++;
74
75			if ( nLocal == nTarget ) done = 1;
76
77			else if( nLocal < nTarget ){
78			smallDiff = nTarget - nLocal;
79			}
80			else if( nLocal > nTarget ){
81			bigDiff = nLocal - nTarget;
82
83			if( bigDiff < smallDiff ) done = 1;
84			else{
85			molIndex--;
86			atomIndex -= compStamps[compIndex]->getNAtoms();
87			nLocal -= compStamps[compIndex]->getNAtoms();
88			done = 1;
89			}
90			}
91			}
92
93			if( i == myNode ){
94			myMolEnd = (molIndex - 1);
95			myAtomEnd = (atomIndex - 1);
96			myNlocal = nLocal;
97			}
98
99			numerator = (double)( entryPlug->n_atoms - atomIndex );
100			denominator = (double)( numberProcessors - (i+1) );
101			precast = numerator / denominator;
102			nTarget = (int)( precast + 0.5 );
103			}
104
105			if( myNode == numberProcessors-1 ){
106			myMolStart = molIndex;
107			myAtomStart = atomIndex;
108
109			nLocal = 0;
110			while( compIndex < nComponents ){
111
112			if( (molIndex-compStart) >= componentsNmol[compIndex] ){
113			compStart = molIndex;
114			compIndex++;
115			continue;
116			}
117
118			nLocal += compStamps[compIndex]->getNAtoms();
119			atomIndex += compStamps[compIndex]->getNAtoms();
120			molIndex++;
121			}
122
123			myMolEnd = (molIndex - 1);
124			myAtomEnd = (atomIndex - 1);
125			myNlocal = nLocal;
126			}
127
128
129			MPI_Allreduce( &Nlocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
130
131			if( myNode == 0 ){
132			if( testSum != entryPlug->n_atoms ){
133			sprintf( painCave.errMsg,
134			"The summ of all nLocals, %d, did not equal the total number of atoms, %d.\n",
135			testSum, entryPlug->n_atoms );
136			painCave.isFatal = 1;
137			simError();
138			}
139			}
140
141			sprintf( checkPointMsg,
142			"Successfully divided the molecules among the processors.\n" );
143			MPIcheckPoint();
144			}