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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 708 by tim, Wed Aug 20 22:23:34 2003 UTC

# Line 4 | Line 4
4   #include <cstring>
5   #include <cmath>
6   #include <mpi.h>
7 – #include <mpi++.h>
7  
8   #include "mpiSimulation.hpp"
9   #include "simError.h"
# Line 20 | Line 19 | mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
19    entryPlug = the_entryPlug;
20    mpiPlug = new mpiSimData;
21    
22 <  mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
22 >  MPI_Comm_size(MPI_COMM_WORLD, &(mpiPlug->numberProcessors) );
23    mpiPlug->myNode = worldRank;
24  
25    MolToProcMap = new int[entryPlug->n_mol];
# Line 67 | Line 66 | int* mpiSimulation::divideLabor( void ){
66    int nmol_global, natoms_global;
67    int local_index, index;
68    int smallDiff, bigDiff;
69 <  int baseSeed = BASE_SEED;
69 >  int baseSeed = entryPlug->getSeed();
70  
71    int testSum;
72  
# Line 83 | Line 82 | int* mpiSimulation::divideLabor( void ){
82    mpiPlug->nSRIGlobal = entryPlug->n_SRI;
83    mpiPlug->nMolGlobal = entryPlug->n_mol;
84  
85 +  
86    myRandom = new randomSPRNG( baseSeed );
87  
88    a = 3.0 * (double)mpiPlug->nMolGlobal / (double)mpiPlug->nAtomsGlobal;
# Line 203 | Line 203 | int* mpiSimulation::divideLabor( void ){
203  
204      // Spray out this nonsense to all other processors:
205  
206 <    MPI::COMM_WORLD.Bcast(MolToProcMap, mpiPlug->nMolGlobal,
207 <                          MPI_INT, 0);
206 >    MPI_Bcast(MolToProcMap, mpiPlug->nMolGlobal,
207 >              MPI_INT, 0, MPI_COMM_WORLD);
208  
209 <    MPI::COMM_WORLD.Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
210 <                          MPI_INT, 0);
209 >    MPI_Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
210 >              MPI_INT, 0, MPI_COMM_WORLD);
211  
212 <    MPI::COMM_WORLD.Bcast(MolComponentType, mpiPlug->nMolGlobal,
213 <                          MPI_INT, 0);
212 >    MPI_Bcast(MolComponentType, mpiPlug->nMolGlobal,
213 >              MPI_INT, 0, MPI_COMM_WORLD);
214  
215 <    MPI::COMM_WORLD.Bcast(AtomsPerProc, mpiPlug->numberProcessors,
216 <                          MPI_INT, 0);    
215 >    MPI_Bcast(AtomsPerProc, mpiPlug->numberProcessors,
216 >              MPI_INT, 0, MPI_COMM_WORLD);    
217    } else {
218  
219      // Listen to your marching orders from processor 0:
220      
221 <    MPI::COMM_WORLD.Bcast(MolToProcMap, mpiPlug->nMolGlobal,
222 <                          MPI_INT, 0);
223 <    
224 <    MPI::COMM_WORLD.Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
225 <                          MPI_INT, 0);
221 >    MPI_Bcast(MolToProcMap, mpiPlug->nMolGlobal,
222 >              MPI_INT, 0, MPI_COMM_WORLD);
223 >    
224 >    MPI_Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
225 >              MPI_INT, 0, MPI_COMM_WORLD);
226  
227 <    MPI::COMM_WORLD.Bcast(MolComponentType, mpiPlug->nMolGlobal,
228 <                          MPI_INT, 0);
227 >    MPI_Bcast(MolComponentType, mpiPlug->nMolGlobal,
228 >              MPI_INT, 0, MPI_COMM_WORLD);
229      
230 <    MPI::COMM_WORLD.Bcast(AtomsPerProc, mpiPlug->numberProcessors,
231 <                          MPI_INT, 0);
230 >    MPI_Bcast(AtomsPerProc, mpiPlug->numberProcessors,
231 >              MPI_INT, 0, MPI_COMM_WORLD);
232  
233  
234    }
# Line 250 | Line 250 | int* mpiSimulation::divideLabor( void ){
250      }
251    }
252  
253 <  MPI::COMM_WORLD.Allreduce(&nmol_local,&nmol_global,1,MPI_INT,MPI_SUM);
254 <  MPI::COMM_WORLD.Allreduce(&natoms_local,&natoms_global,1,MPI_INT,MPI_SUM);
253 >  MPI_Allreduce(&nmol_local,&nmol_global,1,MPI_INT,MPI_SUM,
254 >                MPI_COMM_WORLD);
255 >  MPI_Allreduce(&natoms_local,&natoms_global,1,MPI_INT,
256 >                MPI_SUM, MPI_COMM_WORLD);
257    
258    if( nmol_global != entryPlug->n_mol ){
259      sprintf( painCave.errMsg,
# Line 296 | Line 298 | void mpiSimulation::mpiRefresh( void ){
298    int isError, i;
299    int *globalIndex = new int[mpiPlug->myNlocal];
300  
301 <  for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex();
301 >  // Fortran indexing needs to be increased by 1 in order to get the 2 languages to
302 >  // not barf
303  
304 +  for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex()+1;
305 +
306    
307    isError = 0;
308    setFsimParallel( mpiPlug, &(entryPlug->n_atoms), globalIndex, &isError );

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