[ViewVC] Diff of: group/trunk/mdtools/mpi_implementation/mpiSimulation.cpp

Comparing trunk/mdtools/mpi_implementation/mpiSimulation.cpp (file contents):
Revision 194 by chuckv, Wed Dec 4 21:19:38 2002 UTC vs.
Revision 253 by chuckv, Thu Jan 30 15:20:21 2003 UTC

+#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
->
+  entryPlug = the_entryPlug;
->
+  mpiPlug = new mpiSimData;
->
->
+  mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
->
+  mpiPlug->myNode = worldRank;
->
->
+  mpiSim = this;
->
+  wrapMe();
-–
+  numberProcessors = MPI::COMM_WORLD.Get_size();
-–
+  myNode = worldRank;
-–
-–
+  // let the simulkation know were there.
-–
+  entryPlug->mpiSim = this;
+mpiSimulation::~mpiSimulation(){
-+
-+
+  delete mpiPlug;
-+
+  // perhaps we should let fortran know the party is over.
-+
-+
+}
-<
+  // empty for now
->
+void mpiSimulation::wrapMe(){
-+
+  wrapsimparallelmod_( wrapSimParallel );
-+
-+
+int* mpiSimulation::divideLabor( void ){
-+
-+
+  int* globalIndex;
-+
-+
+  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, index;
-+
+  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_mol;
-+
-+
+  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
-+
-+
+  globalIndex = new int[mpiPlug->myNlocal];
-+
+  index = mpiPlug->myAtomStart;
-+
+  for( i=0; i<mpiPlug->myNlocal; i++){
-+
+    globalIndex[i] = index;
-+
+    index++;
-+
+  }
-+
-+
+  return globalIndex;
-+
+}
-+
-+
-+
+void wrapSimParallel(void (*fSub)(mpiSimData*, int*, int*, int*)){
-+
-+
+  mpiSim->setInternal( fSub );
-+
+}
-+
-+
-+
+void mpiSimulation::mpiRefresh( void ){
-+
-+
+  int isError, i;
-+
+  int *globalIndex = new int[mpiPlug->myNlocal];
-+
-+
+  for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex();
-+
-+
-+
+  isError = 0;
-+
+  setFsimParallel( mpiPlug, &(entryPlug->n_atoms), globalIndex, &isError );
-+
+  if( isError ){
-+
-+
+    sprintf( painCave.errMsg,
-+
+             "mpiRefresh errror: fortran didn't like something we gave it.\n" );
-+
+    painCave.isFatal = 1;
-+
+    simError();
-+
+  }
-+
-+
+  delete[] globalIndex;
-+
-+
+  sprintf( checkPointMsg,
-+
+           " mpiRefresh successful.\n" );
-+
+  MPIcheckPoint();
-+
+}
-+

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+Removed lines
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+Added lines
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+Changed lines
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Comparing trunk/mdtools/mpi_implementation/mpiSimulation.cpp (file contents): Revision 194 by chuckv, Wed Dec 4 21:19:38 2002 UTC vs. Revision 253 by chuckv, Thu Jan 30 15:20:21 2003 UTC

Diff Legend

Comparing trunk/mdtools/mpi_implementation/mpiSimulation.cpp (file contents):
Revision 194 by chuckv, Wed Dec 4 21:19:38 2002 UTC vs.
Revision 253 by chuckv, Thu Jan 30 15:20:21 2003 UTC