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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 447 by mmeineke, Thu Apr 3 20:21:54 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 203 | Line 202 | int* mpiSimulation::divideLabor( void ){
202  
203      // Spray out this nonsense to all other processors:
204  
205 <    MPI::COMM_WORLD.Bcast(MolToProcMap, mpiPlug->nMolGlobal,
206 <                          MPI_INT, 0);
205 >    MPI_Bcast(MolToProcMap, mpiPlug->nMolGlobal,
206 >              MPI_INT, 0, MPI_COMM_WORLD);
207  
208 <    MPI::COMM_WORLD.Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
209 <                          MPI_INT, 0);
208 >    MPI_Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
209 >              MPI_INT, 0, MPI_COMM_WORLD);
210  
211 <    MPI::COMM_WORLD.Bcast(MolComponentType, mpiPlug->nMolGlobal,
212 <                          MPI_INT, 0);
211 >    MPI_Bcast(MolComponentType, mpiPlug->nMolGlobal,
212 >              MPI_INT, 0, MPI_COMM_WORLD);
213  
214 <    MPI::COMM_WORLD.Bcast(AtomsPerProc, mpiPlug->numberProcessors,
215 <                          MPI_INT, 0);    
214 >    MPI_Bcast(AtomsPerProc, mpiPlug->numberProcessors,
215 >              MPI_INT, 0, MPI_COMM_WORLD);    
216    } else {
217  
218      // Listen to your marching orders from processor 0:
219      
220 <    MPI::COMM_WORLD.Bcast(MolToProcMap, mpiPlug->nMolGlobal,
221 <                          MPI_INT, 0);
222 <    
223 <    MPI::COMM_WORLD.Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
224 <                          MPI_INT, 0);
220 >    MPI_Bcast(MolToProcMap, mpiPlug->nMolGlobal,
221 >              MPI_INT, 0, MPI_COMM_WORLD);
222 >    
223 >    MPI_Bcast(AtomToProcMap, mpiPlug->nAtomsGlobal,
224 >              MPI_INT, 0, MPI_COMM_WORLD);
225  
226 <    MPI::COMM_WORLD.Bcast(MolComponentType, mpiPlug->nMolGlobal,
227 <                          MPI_INT, 0);
226 >    MPI_Bcast(MolComponentType, mpiPlug->nMolGlobal,
227 >              MPI_INT, 0, MPI_COMM_WORLD);
228      
229 <    MPI::COMM_WORLD.Bcast(AtomsPerProc, mpiPlug->numberProcessors,
230 <                          MPI_INT, 0);
229 >    MPI_Bcast(AtomsPerProc, mpiPlug->numberProcessors,
230 >              MPI_INT, 0, MPI_COMM_WORLD);
231  
232  
233    }
# Line 250 | Line 249 | int* mpiSimulation::divideLabor( void ){
249      }
250    }
251  
252 <  MPI::COMM_WORLD.Allreduce(&nmol_local,&nmol_global,1,MPI_INT,MPI_SUM);
253 <  MPI::COMM_WORLD.Allreduce(&natoms_local,&natoms_global,1,MPI_INT,MPI_SUM);
252 >  MPI_Allreduce(&nmol_local,&nmol_global,1,MPI_INT,MPI_SUM,
253 >                MPI_COMM_WORLD);
254 >  MPI_Allreduce(&natoms_local,&natoms_global,1,MPI_INT,
255 >                MPI_SUM, MPI_COMM_WORLD);
256    
257    if( nmol_global != entryPlug->n_mol ){
258      sprintf( painCave.errMsg,
# Line 296 | Line 297 | void mpiSimulation::mpiRefresh( void ){
297    int isError, i;
298    int *globalIndex = new int[mpiPlug->myNlocal];
299  
300 <  for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex();
300 >  // Fortran indexing needs to be increased by 1 in order to get the 2 languages to
301 >  // not barf
302  
303 +  for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex()+1;
304 +
305    
306    isError = 0;
307    setFsimParallel( mpiPlug, &(entryPlug->n_atoms), globalIndex, &isError );

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