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root/group/trunk/OOPSE/libmdtools/mpiSimulation.cpp
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Comparing trunk/OOPSE/libmdtools/mpiSimulation.cpp (file contents):
Revision 434 by chuckv, Fri Mar 28 19:30:59 2003 UTC vs.
Revision 958 by gezelter, Mon Jan 19 16:09:52 2004 UTC

# Line 1 | Line 1
1   #ifdef IS_MPI
2   #include <iostream>
3 < #include <cstdlib>
4 < #include <cstring>
5 < #include <cmath>
3 > #include <stdlib.h>
4 > #include <string.h>
5 > #include <math.h>
6   #include <mpi.h>
7 – #include <mpi++.h>
7  
8   #include "mpiSimulation.hpp"
9   #include "simError.h"
10   #include "fortranWrappers.hpp"
11   #include "randomSPRNG.hpp"
12  
14 – #define BASE_SEED 123456789
15 –
13   mpiSimulation* mpiSim;
14  
15   mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
# Line 20 | Line 17 | mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
17    entryPlug = the_entryPlug;
18    mpiPlug = new mpiSimData;
19    
20 <  mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
20 >  MPI_Comm_size(MPI_COMM_WORLD, &(mpiPlug->numberProcessors) );
21    mpiPlug->myNode = worldRank;
22  
23    MolToProcMap = new int[entryPlug->n_mol];
# Line 60 | Line 57 | int* mpiSimulation::divideLabor( void ){
57    int old_atoms, add_atoms, new_atoms;
58  
59    int nTarget;
60 <  int molIndex, atomIndex, compIndex, compStart;
60 >  int molIndex, atomIndex;
61    int done;
65 –  int nLocal, molLocal;
62    int i, j, loops, which_proc, nmol_local, natoms_local;
63    int nmol_global, natoms_global;
64 <  int local_index, index;
65 <  int smallDiff, bigDiff;
70 <  int baseSeed = BASE_SEED;
64 >  int local_index;
65 >  int baseSeed = entryPlug->getSeed();
66  
72 –  int testSum;
73 –
67    nComponents = entryPlug->nComponents;
68    compStamps = entryPlug->compStamps;
69    componentsNmol = entryPlug->componentsNmol;
# Line 83 | Line 76 | int* mpiSimulation::divideLabor( void ){
76    mpiPlug->nSRIGlobal = entryPlug->n_SRI;
77    mpiPlug->nMolGlobal = entryPlug->n_mol;
78  
79 +  
80    myRandom = new randomSPRNG( baseSeed );
81  
82    a = 3.0 * (double)mpiPlug->nMolGlobal / (double)mpiPlug->nAtomsGlobal;
# Line 133 | Line 127 | int* mpiSimulation::divideLabor( void ){
127          // How many atoms does this processor have?
128          
129          old_atoms = AtomsPerProc[which_proc];
130 <        add_atoms = compStamps[MolComponentType[i]]->getNAtoms();
130 >        add_atoms = compStamps[MolComponentType[i]]->getTotAtoms();
131          new_atoms = old_atoms + add_atoms;
132  
133          // If we've been through this loop too many times, we need
# Line 203 | Line 197 | int* mpiSimulation::divideLabor( void ){
197  
198      // Spray out this nonsense to all other processors:
199  
200 <    MPI::COMM_WORLD.Bcast(MolToProcMap, mpiPlug->nMolGlobal,
201 <                          MPI_INT, 0);
200 >    MPI_Bcast(MolToProcMap, mpiPlug->nMolGlobal,
201 >              MPI_INT, 0, MPI_COMM_WORLD);
202  
203 <    MPI::COMM_WORLD.Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
204 <                          MPI_INT, 0);
203 >    MPI_Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
204 >              MPI_INT, 0, MPI_COMM_WORLD);
205  
206 <    MPI::COMM_WORLD.Bcast(MolComponentType, mpiPlug->nMolGlobal,
207 <                          MPI_INT, 0);
206 >    MPI_Bcast(MolComponentType, mpiPlug->nMolGlobal,
207 >              MPI_INT, 0, MPI_COMM_WORLD);
208  
209 <    MPI::COMM_WORLD.Bcast(AtomsPerProc, mpiPlug->numberProcessors,
210 <                          MPI_INT, 0);    
209 >    MPI_Bcast(AtomsPerProc, mpiPlug->numberProcessors,
210 >              MPI_INT, 0, MPI_COMM_WORLD);    
211    } else {
212  
213      // Listen to your marching orders from processor 0:
214      
215 <    MPI::COMM_WORLD.Bcast(MolToProcMap, mpiPlug->nMolGlobal,
216 <                          MPI_INT, 0);
215 >    MPI_Bcast(MolToProcMap, mpiPlug->nMolGlobal,
216 >              MPI_INT, 0, MPI_COMM_WORLD);
217      
218 <    MPI::COMM_WORLD.Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
219 <                          MPI_INT, 0);
218 >    MPI_Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
219 >              MPI_INT, 0, MPI_COMM_WORLD);
220  
221 <    MPI::COMM_WORLD.Bcast(MolComponentType, mpiPlug->nMolGlobal,
222 <                          MPI_INT, 0);
221 >    MPI_Bcast(MolComponentType, mpiPlug->nMolGlobal,
222 >              MPI_INT, 0, MPI_COMM_WORLD);
223      
224 <    MPI::COMM_WORLD.Bcast(AtomsPerProc, mpiPlug->numberProcessors,
225 <                          MPI_INT, 0);
224 >    MPI_Bcast(AtomsPerProc, mpiPlug->numberProcessors,
225 >              MPI_INT, 0, MPI_COMM_WORLD);
226  
227  
228    }
# Line 250 | Line 244 | int* mpiSimulation::divideLabor( void ){
244      }
245    }
246  
247 <  MPI::COMM_WORLD.Allreduce(&nmol_local,&nmol_global,1,MPI_INT,MPI_SUM);
248 <  MPI::COMM_WORLD.Allreduce(&natoms_local,&natoms_global,1,MPI_INT,MPI_SUM);
247 >  MPI_Allreduce(&nmol_local,&nmol_global,1,MPI_INT,MPI_SUM,
248 >                MPI_COMM_WORLD);
249 >  MPI_Allreduce(&natoms_local,&natoms_global,1,MPI_INT,
250 >                MPI_SUM, MPI_COMM_WORLD);
251    
252    if( nmol_global != entryPlug->n_mol ){
253      sprintf( painCave.errMsg,
# Line 296 | Line 292 | void mpiSimulation::mpiRefresh( void ){
292    int isError, i;
293    int *globalIndex = new int[mpiPlug->myNlocal];
294  
295 <  for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex();
295 >  // Fortran indexing needs to be increased by 1 in order to get the 2 languages to
296 >  // not barf
297  
298 +  for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex()+1;
299 +
300    
301    isError = 0;
302    setFsimParallel( mpiPlug, &(entryPlug->n_atoms), globalIndex, &isError );

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