| 1 |
i#include <cstdlib> |
| 2 |
#include <cstring> |
| 3 |
#include <mpi.h> |
| 4 |
|
| 5 |
#include "mpiSimulation.hpp" |
| 6 |
#include "simError.h" |
| 7 |
|
| 8 |
extern "C"{ |
| 9 |
void wrapsimparallelmod_( void (*wrapFunction)(void (*fSub)( mpiSimData*, |
| 10 |
int*, int*, |
| 11 |
int*))); |
| 12 |
} |
| 13 |
|
| 14 |
void wrapSimParallel((void (*fSub)(mpiSimData*, int*, int*, int*))); |
| 15 |
|
| 16 |
|
| 17 |
mpiSimulation* mpiSim; |
| 18 |
|
| 19 |
mpiSimulation::mpiSimulation(SimInfo* the_entryPlug) |
| 20 |
{ |
| 21 |
entryPlug = the_entryPlug; |
| 22 |
mpiPlug = new MpiSimData; |
| 23 |
|
| 24 |
mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size(); |
| 25 |
mpiPlug->myNode = worldRank; |
| 26 |
|
| 27 |
mpiSim = this; |
| 28 |
wrapMe(); |
| 29 |
|
| 30 |
} |
| 31 |
|
| 32 |
|
| 33 |
mpiSimulation::~mpiSimulation(){ |
| 34 |
|
| 35 |
delete mpiPlug; |
| 36 |
// perhaps we should let fortran know the party is over. |
| 37 |
|
| 38 |
} |
| 39 |
|
| 40 |
void mpiSimulation::wrapMe(){ |
| 41 |
|
| 42 |
wrapsimparallelmod_( wrapSimParallel ); |
| 43 |
} |
| 44 |
|
| 45 |
|
| 46 |
|
| 47 |
void mpiSimulation::divideLabor( void ){ |
| 48 |
|
| 49 |
int nComponents; |
| 50 |
MoleculeStamp** compStamps; |
| 51 |
int* componentsNmol; |
| 52 |
|
| 53 |
double numerator; |
| 54 |
double denominator; |
| 55 |
double precast; |
| 56 |
|
| 57 |
int nTarget; |
| 58 |
int molIndex, atomIndex, compIndex, compStart; |
| 59 |
int done; |
| 60 |
int nLocal, molLocal; |
| 61 |
int i; |
| 62 |
int smallDiff, bigDiff; |
| 63 |
|
| 64 |
int testSum; |
| 65 |
|
| 66 |
nComponents = entryPlug->nComponents; |
| 67 |
compStamps = entryPlug->compStamps; |
| 68 |
componentsNmol = entryPlug->componentsNmol; |
| 69 |
|
| 70 |
mpiPlug->nAtomsGlobal = entryPlug->n_atoms; |
| 71 |
mpiPlug->nBondsGlobal = entryPlug->n_bonds; |
| 72 |
mpiPlug->nBendsGlobal = entryPlug->n_bends; |
| 73 |
mpiPlug->nTorsionsGlobal = entryPlug->n_torsions; |
| 74 |
mpiPlug->nSRIGlobal = entryPlug->n_SRI; |
| 75 |
mpiPlug->nMolGlobal = entryPlug->n_nmol; |
| 76 |
|
| 77 |
numerator = (double) entryPlug->n_atoms; |
| 78 |
denominator = (double) mpiPlug->numberProcessors; |
| 79 |
precast = numerator / denominator; |
| 80 |
nTarget = (int)( precast + 0.5 ); |
| 81 |
|
| 82 |
molIndex = 0; |
| 83 |
atomIndex = 0; |
| 84 |
compIndex = 0; |
| 85 |
compStart = 0; |
| 86 |
for( i=0; i<(mpiPlug->numberProcessors-1); i++){ |
| 87 |
|
| 88 |
done = 0; |
| 89 |
nLocal = 0; |
| 90 |
molLocal = 0; |
| 91 |
|
| 92 |
if( i == mpiPlug->myNode ){ |
| 93 |
mpiPlug->myMolStart = molIndex; |
| 94 |
mpiPlug->myAtomStart = atomIndex; |
| 95 |
} |
| 96 |
|
| 97 |
while( !done ){ |
| 98 |
|
| 99 |
if( (molIndex-compStart) >= componentsNmol[compIndex] ){ |
| 100 |
compStart = molIndex; |
| 101 |
compIndex++; |
| 102 |
continue; |
| 103 |
} |
| 104 |
|
| 105 |
nLocal += compStamps[compIndex]->getNAtoms(); |
| 106 |
atomIndex += compStamps[compIndex]->getNAtoms(); |
| 107 |
molIndex++; |
| 108 |
molLocal++; |
| 109 |
|
| 110 |
if ( nLocal == nTarget ) done = 1; |
| 111 |
|
| 112 |
else if( nLocal < nTarget ){ |
| 113 |
smallDiff = nTarget - nLocal; |
| 114 |
} |
| 115 |
else if( nLocal > nTarget ){ |
| 116 |
bigDiff = nLocal - nTarget; |
| 117 |
|
| 118 |
if( bigDiff < smallDiff ) done = 1; |
| 119 |
else{ |
| 120 |
molIndex--; |
| 121 |
molLocal--; |
| 122 |
atomIndex -= compStamps[compIndex]->getNAtoms(); |
| 123 |
nLocal -= compStamps[compIndex]->getNAtoms(); |
| 124 |
done = 1; |
| 125 |
} |
| 126 |
} |
| 127 |
} |
| 128 |
|
| 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)( mpiPlug->numberProcessors - (i+1) ); |
| 138 |
precast = numerator / denominator; |
| 139 |
nTarget = (int)( precast + 0.5 ); |
| 140 |
} |
| 141 |
|
| 142 |
if( mpiPlug->myNode == mpiPlug->numberProcessors-1 ){ |
| 143 |
mpiPlug->myMolStart = molIndex; |
| 144 |
mpiPlug->myAtomStart = atomIndex; |
| 145 |
|
| 146 |
nLocal = 0; |
| 147 |
molLocal = 0; |
| 148 |
while( compIndex < nComponents ){ |
| 149 |
|
| 150 |
if( (molIndex-compStart) >= componentsNmol[compIndex] ){ |
| 151 |
compStart = molIndex; |
| 152 |
compIndex++; |
| 153 |
continue; |
| 154 |
} |
| 155 |
|
| 156 |
nLocal += compStamps[compIndex]->getNAtoms(); |
| 157 |
atomIndex += compStamps[compIndex]->getNAtoms(); |
| 158 |
molIndex++; |
| 159 |
molLocal++; |
| 160 |
} |
| 161 |
|
| 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 ); |
| 170 |
|
| 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", |
| 175 |
testSum, entryPlug->n_atoms ); |
| 176 |
painCave.isFatal = 1; |
| 177 |
simError(); |
| 178 |
} |
| 179 |
} |
| 180 |
|
| 181 |
sprintf( checkPointMsg, |
| 182 |
"Successfully divided the molecules among the processors.\n" ); |
| 183 |
MPIcheckPoint(); |
| 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 |
} |
