mdtools/mpi_implementation/mpiSimulation.cpp

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

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

extern "C"{
  void wrapsimparallelmod_( void (*wrapFunction)(void (*fSub)( mpiSimData*,
                                                               int*, int*, 
                                                               int*)));
}

void wrapSimParallel((void (*fSub)(mpiSimData*, int*, int*, int*)));


mpiSimulation* mpiSim;

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

}


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

void mpiSimulation::wrapMe(){

  wrapsimparallelmod_( wrapSimParallel );
}


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
}


void wrapSimParallel((void (*fSub)(mpiSimData*, int*, int*, int*))){
  
  mpiSim->setInternal( fSub );
}
Revision:	245
Committed:	Fri Jan 24 21:25:08 2003 UTC (22 years, 9 months ago) by mmeineke
File size:	4329 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	mmeineke	245	extern "C"{
9			void wrapsimparallelmod_( void (wrapFunction)(void (fSub)( mpiSimData*,
10			int, int,
11			int*)));
12			}
13
14			void wrapSimParallel((void (fSub)(mpiSimData, int, int, int*)));
15
16
17	chuckv	215	mpiSimulation* mpiSim;
18	chuckv	194
19			mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
20	chuckv	122	{
21	chuckv	195	entryPlug = the_entryPlug;
22	chuckv	215	mpiPlug = new MpiSimData;
23	chuckv	195
24	chuckv	215	mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
25			mpiPlug->myNode = worldRank;
26	chuckv	195
27	mmeineke	245	mpiSim = this;
28			wrapMe();
29	chuckv	215
30	chuckv	122	}
31
32
33	chuckv	194	mpiSimulation::~mpiSimulation(){
34	chuckv	195
35	chuckv	215	delete mpiPlug;
36			// perhaps we should let fortran know the party is over.
37	chuckv	195
38	chuckv	194	}
39
40	mmeineke	245	void mpiSimulation::wrapMe(){
41	chuckv	194
42	mmeineke	245	wrapsimparallelmod_( wrapSimParallel );
43			}
44
45
46
47	mmeineke	200	void mpiSimulation::divideLabor( void ){
48
49			int nComponents;
50			MoleculeStamp** compStamps;
51			int* componentsNmol;
52
53	chuckv	195	double numerator;
54			double denominator;
55			double precast;
56
57			int nTarget;
58			int molIndex, atomIndex, compIndex, compStart;
59			int done;
60	chuckv	196	int nLocal, molLocal;
61	chuckv	195	int i;
62			int smallDiff, bigDiff;
63
64			int testSum;
65
66	mmeineke	200	nComponents = entryPlug->nComponents;
67			compStamps = entryPlug->compStamps;
68			componentsNmol = entryPlug->componentsNmol;
69
70	chuckv	215	mpiPlug->nAtomsGlobal = entryPlug->n_atoms;
71			mpiPlug->nBondsGlobal = entryPlug->n_bonds;
72			mpiPlug->nBendsGlobal = entryPlug->n_bends;
73			mpiPlug->nTorsionsGlobal = entryPlug->n_torsions;
74			mpiPlug->nSRIGlobal = entryPlug->n_SRI;
75			mpiPlug->nMolGlobal = entryPlug->n_nmol;
76	mmeineke	202
77	chuckv	195	numerator = (double) entryPlug->n_atoms;
78	chuckv	215	denominator = (double) mpiPlug->numberProcessors;
79	chuckv	195	precast = numerator / denominator;
80			nTarget = (int)( precast + 0.5 );
81
82			molIndex = 0;
83			atomIndex = 0;
84			compIndex = 0;
85			compStart = 0;
86	chuckv	215	for( i=0; i<(mpiPlug->numberProcessors-1); i++){
87	chuckv	195
88			done = 0;
89			nLocal = 0;
90	chuckv	196	molLocal = 0;
91	chuckv	195
92	chuckv	215	if( i == mpiPlug->myNode ){
93			mpiPlug->myMolStart = molIndex;
94			mpiPlug->myAtomStart = atomIndex;
95	chuckv	195	}
96
97			while( !done ){
98
99			if( (molIndex-compStart) >= componentsNmol[compIndex] ){
100			compStart = molIndex;
101			compIndex++;
102			continue;
103			}
104
105			nLocal += compStamps[compIndex]->getNAtoms();
106			atomIndex += compStamps[compIndex]->getNAtoms();
107			molIndex++;
108	chuckv	196	molLocal++;
109	chuckv	195
110			if ( nLocal == nTarget ) done = 1;
111
112			else if( nLocal < nTarget ){
113			smallDiff = nTarget - nLocal;
114			}
115			else if( nLocal > nTarget ){
116			bigDiff = nLocal - nTarget;
117
118			if( bigDiff < smallDiff ) done = 1;
119			else{
120			molIndex--;
121	chuckv	196	molLocal--;
122	chuckv	195	atomIndex -= compStamps[compIndex]->getNAtoms();
123			nLocal -= compStamps[compIndex]->getNAtoms();
124			done = 1;
125			}
126			}
127			}
128
129	chuckv	215	if( i == mpiPlug->myNode ){
130			mpiPlug->myMolEnd = (molIndex - 1);
131			mpiPlug->myAtomEnd = (atomIndex - 1);
132			mpiPlug->myNlocal = nLocal;
133			mpiPlug->myMol = molLocal;
134	chuckv	195	}
135
136			numerator = (double)( entryPlug->n_atoms - atomIndex );
137	chuckv	215	denominator = (double)( mpiPlug->numberProcessors - (i+1) );
138	chuckv	195	precast = numerator / denominator;
139			nTarget = (int)( precast + 0.5 );
140			}
141
142	chuckv	215	if( mpiPlug->myNode == mpiPlug->numberProcessors-1 ){
143			mpiPlug->myMolStart = molIndex;
144			mpiPlug->myAtomStart = atomIndex;
145	chuckv	195
146			nLocal = 0;
147	chuckv	196	molLocal = 0;
148	chuckv	195	while( compIndex < nComponents ){
149
150			if( (molIndex-compStart) >= componentsNmol[compIndex] ){
151			compStart = molIndex;
152			compIndex++;
153			continue;
154			}
155
156			nLocal += compStamps[compIndex]->getNAtoms();
157			atomIndex += compStamps[compIndex]->getNAtoms();
158			molIndex++;
159	chuckv	196	molLocal++;
160	chuckv	195	}
161
162	chuckv	215	mpiPlug->myMolEnd = (molIndex - 1);
163			mpiPlug->myAtomEnd = (atomIndex - 1);
164			mpiPlug->myNlocal = nLocal;
165			mpiPlug->myMol = molLocal;
166	chuckv	195	}
167
168
169	chuckv	215	MPI_Allreduce( &nLocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
170	chuckv	195
171	chuckv	215	if( mpiPlug->myNode == 0 ){
172	chuckv	195	if( testSum != entryPlug->n_atoms ){
173			sprintf( painCave.errMsg,
174			"The summ of all nLocals, %d, did not equal the total number of atoms, %d.\n",
175			testSum, entryPlug->n_atoms );
176			painCave.isFatal = 1;
177			simError();
178			}
179			}
180
181			sprintf( checkPointMsg,
182			"Successfully divided the molecules among the processors.\n" );
183			MPIcheckPoint();
184	chuckv	196
185			// lets create the identity array
186	chuckv	195	}
187	mmeineke	245
188
189			void wrapSimParallel((void (fSub)(mpiSimData, int, int, int*))){
190
191			mpiSim->setInternal( fSub );
192			}