mdtools/mpi_implementation/mpiSimulation.cpp

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

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

mpiSimulation* mpiSim;

mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
{
  entryPlug = the_entryPlug;
  mpiPlug = new MpiSimData;
  
  mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
  mpiPlug->myNode = worldRank;
  

}


mpiSimulation::~mpiSimulation(){
  
  delete mpiPlug;
  // perhaps we should let fortran know the party is over.
  
}


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;

  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_nmol;

  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
}
Revision:	215
Committed:	Thu Dec 19 21:59:51 2002 UTC (21 years, 6 months ago) by chuckv
File size:	3904 byte(s)
Log Message:	+ added lennard-jones force module and corresponding class. + created forceFactory directory.
#	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	chuckv	215	mpiSimulation* mpiSim;
9	chuckv	194
10			mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
11	chuckv	122	{
12	chuckv	195	entryPlug = the_entryPlug;
13	chuckv	215	mpiPlug = new MpiSimData;
14	chuckv	195
15	chuckv	215	mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
16			mpiPlug->myNode = worldRank;
17	chuckv	195
18	chuckv	215
19	chuckv	122	}
20
21
22	chuckv	194	mpiSimulation::~mpiSimulation(){
23	chuckv	195
24	chuckv	215	delete mpiPlug;
25			// perhaps we should let fortran know the party is over.
26	chuckv	195
27	chuckv	194	}
28
29
30	mmeineke	200	void mpiSimulation::divideLabor( void ){
31
32			int nComponents;
33			MoleculeStamp** compStamps;
34			int* componentsNmol;
35
36	chuckv	195	double numerator;
37			double denominator;
38			double precast;
39
40			int nTarget;
41			int molIndex, atomIndex, compIndex, compStart;
42			int done;
43	chuckv	196	int nLocal, molLocal;
44	chuckv	195	int i;
45			int smallDiff, bigDiff;
46
47			int testSum;
48
49	mmeineke	200	nComponents = entryPlug->nComponents;
50			compStamps = entryPlug->compStamps;
51			componentsNmol = entryPlug->componentsNmol;
52
53	chuckv	215	mpiPlug->nAtomsGlobal = entryPlug->n_atoms;
54			mpiPlug->nBondsGlobal = entryPlug->n_bonds;
55			mpiPlug->nBendsGlobal = entryPlug->n_bends;
56			mpiPlug->nTorsionsGlobal = entryPlug->n_torsions;
57			mpiPlug->nSRIGlobal = entryPlug->n_SRI;
58			mpiPlug->nMolGlobal = entryPlug->n_nmol;
59	mmeineke	202
60	chuckv	195	numerator = (double) entryPlug->n_atoms;
61	chuckv	215	denominator = (double) mpiPlug->numberProcessors;
62	chuckv	195	precast = numerator / denominator;
63			nTarget = (int)( precast + 0.5 );
64
65			molIndex = 0;
66			atomIndex = 0;
67			compIndex = 0;
68			compStart = 0;
69	chuckv	215	for( i=0; i<(mpiPlug->numberProcessors-1); i++){
70	chuckv	195
71			done = 0;
72			nLocal = 0;
73	chuckv	196	molLocal = 0;
74	chuckv	195
75	chuckv	215	if( i == mpiPlug->myNode ){
76			mpiPlug->myMolStart = molIndex;
77			mpiPlug->myAtomStart = atomIndex;
78	chuckv	195	}
79
80			while( !done ){
81
82			if( (molIndex-compStart) >= componentsNmol[compIndex] ){
83			compStart = molIndex;
84			compIndex++;
85			continue;
86			}
87
88			nLocal += compStamps[compIndex]->getNAtoms();
89			atomIndex += compStamps[compIndex]->getNAtoms();
90			molIndex++;
91	chuckv	196	molLocal++;
92	chuckv	195
93			if ( nLocal == nTarget ) done = 1;
94
95			else if( nLocal < nTarget ){
96			smallDiff = nTarget - nLocal;
97			}
98			else if( nLocal > nTarget ){
99			bigDiff = nLocal - nTarget;
100
101			if( bigDiff < smallDiff ) done = 1;
102			else{
103			molIndex--;
104	chuckv	196	molLocal--;
105	chuckv	195	atomIndex -= compStamps[compIndex]->getNAtoms();
106			nLocal -= compStamps[compIndex]->getNAtoms();
107			done = 1;
108			}
109			}
110			}
111
112	chuckv	215	if( i == mpiPlug->myNode ){
113			mpiPlug->myMolEnd = (molIndex - 1);
114			mpiPlug->myAtomEnd = (atomIndex - 1);
115			mpiPlug->myNlocal = nLocal;
116			mpiPlug->myMol = molLocal;
117	chuckv	195	}
118
119			numerator = (double)( entryPlug->n_atoms - atomIndex );
120	chuckv	215	denominator = (double)( mpiPlug->numberProcessors - (i+1) );
121	chuckv	195	precast = numerator / denominator;
122			nTarget = (int)( precast + 0.5 );
123			}
124
125	chuckv	215	if( mpiPlug->myNode == mpiPlug->numberProcessors-1 ){
126			mpiPlug->myMolStart = molIndex;
127			mpiPlug->myAtomStart = atomIndex;
128	chuckv	195
129			nLocal = 0;
130	chuckv	196	molLocal = 0;
131	chuckv	195	while( compIndex < nComponents ){
132
133			if( (molIndex-compStart) >= componentsNmol[compIndex] ){
134			compStart = molIndex;
135			compIndex++;
136			continue;
137			}
138
139			nLocal += compStamps[compIndex]->getNAtoms();
140			atomIndex += compStamps[compIndex]->getNAtoms();
141			molIndex++;
142	chuckv	196	molLocal++;
143	chuckv	195	}
144
145	chuckv	215	mpiPlug->myMolEnd = (molIndex - 1);
146			mpiPlug->myAtomEnd = (atomIndex - 1);
147			mpiPlug->myNlocal = nLocal;
148			mpiPlug->myMol = molLocal;
149	chuckv	195	}
150
151
152	chuckv	215	MPI_Allreduce( &nLocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
153	chuckv	195
154	chuckv	215	if( mpiPlug->myNode == 0 ){
155	chuckv	195	if( testSum != entryPlug->n_atoms ){
156			sprintf( painCave.errMsg,
157			"The summ of all nLocals, %d, did not equal the total number of atoms, %d.\n",
158			testSum, entryPlug->n_atoms );
159			painCave.isFatal = 1;
160			simError();
161			}
162			}
163
164			sprintf( checkPointMsg,
165			"Successfully divided the molecules among the processors.\n" );
166			MPIcheckPoint();
167	chuckv	196
168			// lets create the identity array
169	chuckv	195	}