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, molLocal;
  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;
    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:	196
Committed:	Thu Dec 5 21:37:51 2002 UTC (22 years, 4 months ago) by chuckv
File size:	3253 byte(s)
Log Message:	Working on the clean removal of key Molecule stamps from the Hash table. stamps will be moved into a persitient linked list.
#	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	chuckv	196	int nLocal, molLocal;
39	chuckv	195	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	chuckv	196	molLocal = 0;
58	chuckv	195
59			if( i == myNode ){
60			myMolStart = molIndex;
61			myAtomStart = atomIndex;
62			}
63
64			while( !done ){
65
66			if( (molIndex-compStart) >= componentsNmol[compIndex] ){
67			compStart = molIndex;
68			compIndex++;
69			continue;
70			}
71
72			nLocal += compStamps[compIndex]->getNAtoms();
73			atomIndex += compStamps[compIndex]->getNAtoms();
74			molIndex++;
75	chuckv	196	molLocal++;
76	chuckv	195
77			if ( nLocal == nTarget ) done = 1;
78
79			else if( nLocal < nTarget ){
80			smallDiff = nTarget - nLocal;
81			}
82			else if( nLocal > nTarget ){
83			bigDiff = nLocal - nTarget;
84
85			if( bigDiff < smallDiff ) done = 1;
86			else{
87			molIndex--;
88	chuckv	196	molLocal--;
89	chuckv	195	atomIndex -= compStamps[compIndex]->getNAtoms();
90			nLocal -= compStamps[compIndex]->getNAtoms();
91			done = 1;
92			}
93			}
94			}
95
96			if( i == myNode ){
97			myMolEnd = (molIndex - 1);
98			myAtomEnd = (atomIndex - 1);
99			myNlocal = nLocal;
100	chuckv	196	myMol = molLocal;
101	chuckv	195	}
102
103			numerator = (double)( entryPlug->n_atoms - atomIndex );
104			denominator = (double)( numberProcessors - (i+1) );
105			precast = numerator / denominator;
106			nTarget = (int)( precast + 0.5 );
107			}
108
109			if( myNode == numberProcessors-1 ){
110			myMolStart = molIndex;
111			myAtomStart = atomIndex;
112
113			nLocal = 0;
114	chuckv	196	molLocal = 0;
115	chuckv	195	while( compIndex < nComponents ){
116
117			if( (molIndex-compStart) >= componentsNmol[compIndex] ){
118			compStart = molIndex;
119			compIndex++;
120			continue;
121			}
122
123			nLocal += compStamps[compIndex]->getNAtoms();
124			atomIndex += compStamps[compIndex]->getNAtoms();
125			molIndex++;
126	chuckv	196	molLocal++;
127	chuckv	195	}
128
129			myMolEnd = (molIndex - 1);
130			myAtomEnd = (atomIndex - 1);
131	chuckv	196	myNlocal = nLocal;
132			myMol = molLocal;
133	chuckv	195	}
134
135
136			MPI_Allreduce( &Nlocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
137
138			if( myNode == 0 ){
139			if( testSum != entryPlug->n_atoms ){
140			sprintf( painCave.errMsg,
141			"The summ of all nLocals, %d, did not equal the total number of atoms, %d.\n",
142			testSum, entryPlug->n_atoms );
143			painCave.isFatal = 1;
144			simError();
145			}
146			}
147
148			sprintf( checkPointMsg,
149			"Successfully divided the molecules among the processors.\n" );
150			MPIcheckPoint();
151	chuckv	196
152			// lets create the identity array
153	chuckv	195	}