| 5 |
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#include "mpiSimulation.hpp" |
| 6 |
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#include "simError.h" |
| 7 |
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|
| 8 |
+ |
extern "C"{ |
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void wrapsimparallelmod_( void (*wrapFunction)(void (*fSub)( mpiSimData*, |
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int*, int*, |
| 11 |
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int*))); |
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} |
| 13 |
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|
| 14 |
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void wrapSimParallel((void (*fSub)(mpiSimData*, int*, int*, int*))); |
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|
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|
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mpiSimulation* mpiSim; |
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|
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mpiSimulation::mpiSimulation(SimInfo* the_entryPlug) |
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{ |
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entryPlug = the_entryPlug; |
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mpiPlug = new MpiSimData; |
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|
| 24 |
< |
numberProcessors = MPI::COMM_WORLD.Get_size(); |
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< |
myNode = worldRank; |
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> |
mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size(); |
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> |
mpiPlug->myNode = worldRank; |
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|
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< |
// let the simulation know were there. |
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< |
entryPlug->mpiSim = this; |
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> |
mpiSim = this; |
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> |
wrapMe(); |
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> |
|
| 30 |
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} |
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|
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mpiSimulation::~mpiSimulation(){ |
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|
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< |
// empty for now |
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> |
delete mpiPlug; |
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> |
// perhaps we should let fortran know the party is over. |
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|
| 38 |
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} |
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|
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void mpiSimulation::wrapMe(){ |
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|
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wrapsimparallelmod_( wrapSimParallel ); |
| 43 |
+ |
} |
| 44 |
+ |
|
| 45 |
+ |
|
| 46 |
+ |
|
| 47 |
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void mpiSimulation::divideLabor( void ){ |
| 48 |
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|
| 49 |
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int nComponents; |
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compStamps = entryPlug->compStamps; |
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componentsNmol = entryPlug->componentsNmol; |
| 69 |
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|
| 70 |
+ |
mpiPlug->nAtomsGlobal = entryPlug->n_atoms; |
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mpiPlug->nBondsGlobal = entryPlug->n_bonds; |
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mpiPlug->nBendsGlobal = entryPlug->n_bends; |
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mpiPlug->nTorsionsGlobal = entryPlug->n_torsions; |
| 74 |
+ |
mpiPlug->nSRIGlobal = entryPlug->n_SRI; |
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+ |
mpiPlug->nMolGlobal = entryPlug->n_nmol; |
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+ |
|
| 77 |
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numerator = (double) entryPlug->n_atoms; |
| 78 |
< |
denominator = (double) numberProcessors; |
| 78 |
> |
denominator = (double) mpiPlug->numberProcessors; |
| 79 |
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precast = numerator / denominator; |
| 80 |
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nTarget = (int)( precast + 0.5 ); |
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|
| 83 |
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atomIndex = 0; |
| 84 |
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compIndex = 0; |
| 85 |
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compStart = 0; |
| 86 |
< |
for( i=0; i<(numberProcessors-1); i++){ |
| 86 |
> |
for( i=0; i<(mpiPlug->numberProcessors-1); i++){ |
| 87 |
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|
| 88 |
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done = 0; |
| 89 |
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nLocal = 0; |
| 90 |
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molLocal = 0; |
| 91 |
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|
| 92 |
< |
if( i == myNode ){ |
| 93 |
< |
myMolStart = molIndex; |
| 94 |
< |
myAtomStart = atomIndex; |
| 92 |
> |
if( i == mpiPlug->myNode ){ |
| 93 |
> |
mpiPlug->myMolStart = molIndex; |
| 94 |
> |
mpiPlug->myAtomStart = atomIndex; |
| 95 |
|
} |
| 96 |
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|
| 97 |
|
while( !done ){ |
| 126 |
|
} |
| 127 |
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} |
| 128 |
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|
| 129 |
< |
if( i == myNode ){ |
| 130 |
< |
myMolEnd = (molIndex - 1); |
| 131 |
< |
myAtomEnd = (atomIndex - 1); |
| 132 |
< |
myNlocal = nLocal; |
| 133 |
< |
myMol = molLocal; |
| 129 |
> |
if( i == mpiPlug->myNode ){ |
| 130 |
> |
mpiPlug->myMolEnd = (molIndex - 1); |
| 131 |
> |
mpiPlug->myAtomEnd = (atomIndex - 1); |
| 132 |
> |
mpiPlug->myNlocal = nLocal; |
| 133 |
> |
mpiPlug->myMol = molLocal; |
| 134 |
|
} |
| 135 |
|
|
| 136 |
|
numerator = (double)( entryPlug->n_atoms - atomIndex ); |
| 137 |
< |
denominator = (double)( numberProcessors - (i+1) ); |
| 137 |
> |
denominator = (double)( mpiPlug->numberProcessors - (i+1) ); |
| 138 |
|
precast = numerator / denominator; |
| 139 |
|
nTarget = (int)( precast + 0.5 ); |
| 140 |
|
} |
| 141 |
|
|
| 142 |
< |
if( myNode == numberProcessors-1 ){ |
| 143 |
< |
myMolStart = molIndex; |
| 144 |
< |
myAtomStart = atomIndex; |
| 142 |
> |
if( mpiPlug->myNode == mpiPlug->numberProcessors-1 ){ |
| 143 |
> |
mpiPlug->myMolStart = molIndex; |
| 144 |
> |
mpiPlug->myAtomStart = atomIndex; |
| 145 |
|
|
| 146 |
|
nLocal = 0; |
| 147 |
|
molLocal = 0; |
| 159 |
|
molLocal++; |
| 160 |
|
} |
| 161 |
|
|
| 162 |
< |
myMolEnd = (molIndex - 1); |
| 163 |
< |
myAtomEnd = (atomIndex - 1); |
| 164 |
< |
myNlocal = nLocal; |
| 165 |
< |
myMol = molLocal; |
| 162 |
> |
mpiPlug->myMolEnd = (molIndex - 1); |
| 163 |
> |
mpiPlug->myAtomEnd = (atomIndex - 1); |
| 164 |
> |
mpiPlug->myNlocal = nLocal; |
| 165 |
> |
mpiPlug->myMol = molLocal; |
| 166 |
|
} |
| 167 |
|
|
| 168 |
|
|
| 169 |
< |
MPI_Allreduce( &Nlocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD ); |
| 169 |
> |
MPI_Allreduce( &nLocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD ); |
| 170 |
|
|
| 171 |
< |
if( myNode == 0 ){ |
| 171 |
> |
if( mpiPlug->myNode == 0 ){ |
| 172 |
|
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", |
| 184 |
|
|
| 185 |
|
// lets create the identity array |
| 186 |
|
} |
| 187 |
+ |
|
| 188 |
+ |
|
| 189 |
+ |
void wrapSimParallel((void (*fSub)(mpiSimData*, int*, int*, int*))){ |
| 190 |
+ |
|
| 191 |
+ |
mpiSim->setInternal( fSub ); |
| 192 |
+ |
} |
