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 (21 years, 7 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.
#	Content
1	i#include <cstdlib>
2	#include <cstring>
3	#include <mpi.h>
4
5	#include "mpiSimulation.hpp"
6	#include "simError.h"
7
8
9
10	mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
11	{
12	entryPlug = the_entryPlug;
13
14	numberProcessors = MPI::COMM_WORLD.Get_size();
15	myNode = worldRank;
16
17	// let the simulation know were there.
18	entryPlug->mpiSim = this;
19	}
20
21
22	mpiSimulation::~mpiSimulation(){
23
24	// empty for now
25
26	}
27
28
29	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, molLocal;
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	molLocal = 0;
58
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	molLocal++;
76
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	molLocal--;
89	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	myMol = molLocal;
101	}
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	molLocal = 0;
115	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	molLocal++;
127	}
128
129	myMolEnd = (molIndex - 1);
130	myAtomEnd = (atomIndex - 1);
131	myNlocal = nLocal;
132	myMol = molLocal;
133	}
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
152	// lets create the identity array
153	}