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#include "utils/OOPSEConstant.hpp" |
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#include "utils/StringUtils.hpp" |
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|
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+ |
#ifdef IS_MPI |
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#include <mpi.h> |
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#define TAKE_THIS_TAG_REAL 2 |
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#endif //is_mpi |
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|
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namespace oopse { |
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|
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ThermoIntegrationForceManager::ThermoIntegrationForceManager(SimInfo* info): |
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currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
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simParam = info_->getSimParams(); |
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|
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if (simParam->haveThermIntLambda()){ |
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tIntLambda_ = simParam->getThermIntLambda(); |
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if (simParam->haveThermodynamicIntegrationLambda()){ |
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tIntLambda_ = simParam->getThermodynamicIntegrationLambda(); |
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} |
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else{ |
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tIntLambda_ = 1.0; |
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sprintf(painCave.errMsg, |
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"ThermoIntegration error: the transformation parameter (lambda) was\n" |
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"\tnot specified. OOPSE will use a default value of %f. To set\n" |
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"\tlambda, use the thermodynamicIntegrationLambda variable.\n", |
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"ThermoIntegration error: the transformation parameter\n" |
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"\t(lambda) was not specified. OOPSE will use a default\n" |
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"\tvalue of %f. To set lambda, use the \n" |
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"\tthermodynamicIntegrationLambda variable.\n", |
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tIntLambda_); |
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painCave.isFatal = 0; |
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simError(); |
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} |
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|
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< |
if (simParam->haveThermIntK()){ |
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< |
tIntK_ = simParam->getThermIntK(); |
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> |
if (simParam->haveThermodynamicIntegrationK()){ |
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> |
tIntK_ = simParam->getThermodynamicIntegrationK(); |
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} |
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else{ |
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tIntK_ = 1.0; |
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sprintf(painCave.errMsg, |
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"ThermoIntegration Warning: the tranformation parameter exponent\n" |
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"\t(k) was not specified. OOPSE will use a default value of %f.\n" |
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"\tTo set k, use the thermodynamicIntegrationK variable.\n", |
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> |
"ThermoIntegration Warning: the tranformation parameter\n" |
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> |
"\texponent (k) was not specified. OOPSE will use a default\n" |
| 86 |
> |
"\tvalue of %f. To set k, use the thermodynamicIntegrationK\n" |
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> |
"\tvariable.\n", |
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tIntK_); |
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painCave.isFatal = 0; |
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simError(); |
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tempTau = curSnapshot->statData.getTau(); |
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tempTau *= factor_; |
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curSnapshot->statData.setTau(tempTau); |
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< |
|
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< |
// do crystal restraint forces for thermodynamic integration |
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> |
#ifndef IS_MPI |
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> |
// do the single processor crystal restraint forces for |
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> |
// thermodynamic integration |
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if (simParam->getUseSolidThermInt()) { |
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|
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lrPot_ += restraint_->Calc_Restraint_Forces(); |
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vHarm_ = restraint_->getVharm(); |
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curSnapshot->statData[Stats::VHARM] = vHarm_; |
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} |
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< |
|
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> |
#else |
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> |
double tempLRPot = 0.0; |
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> |
double tempVHarm = 0.0; |
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> |
MPI_Status ierr; |
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> |
int nproc; |
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> |
MPI_Comm_size(MPI_COMM_WORLD, &nproc); |
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> |
vHarm_ = 0.0; |
| 172 |
> |
|
| 173 |
> |
// do the MPI crystal restraint forces for each processor |
| 174 |
> |
if (simParam->getUseSolidThermInt()) { |
| 175 |
> |
tempLRPot = restraint_->Calc_Restraint_Forces(); |
| 176 |
> |
tempVHarm = restraint_->getVharm(); |
| 177 |
> |
} |
| 178 |
> |
|
| 179 |
> |
// master receives and accumulates the restraint info |
| 180 |
> |
if (worldRank == 0) { |
| 181 |
> |
for(int i = 0 ; i < nproc; ++i) { |
| 182 |
> |
if (i == worldRank) { |
| 183 |
> |
lrPot_ += tempLRPot; |
| 184 |
> |
vHarm_ += tempVHarm; |
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> |
} else { |
| 186 |
> |
MPI_Recv(&tempLRPot, 1, MPI_REALTYPE, i, |
| 187 |
> |
TAKE_THIS_TAG_REAL, MPI_COMM_WORLD, &ierr); |
| 188 |
> |
MPI_Recv(&tempVHarm, 1, MPI_REALTYPE, i, |
| 189 |
> |
TAKE_THIS_TAG_REAL, MPI_COMM_WORLD, &ierr); |
| 190 |
> |
lrPot_ += tempLRPot; |
| 191 |
> |
vHarm_ += tempVHarm; |
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> |
} |
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> |
} |
| 194 |
> |
|
| 195 |
> |
// give the final values to stats |
| 196 |
> |
curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; |
| 197 |
> |
curSnapshot->statData[Stats::VHARM] = vHarm_; |
| 198 |
> |
|
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> |
} else { |
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> |
// pack up and send the appropriate info to the master node |
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> |
for(int j = 1; j < nproc; ++j) { |
| 202 |
> |
if (worldRank == j) { |
| 203 |
> |
|
| 204 |
> |
MPI_Send(&tempLRPot, 1, MPI_REALTYPE, 0, |
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> |
TAKE_THIS_TAG_REAL, MPI_COMM_WORLD); |
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> |
MPI_Send(&tempVHarm, 1, MPI_REALTYPE, 0, |
| 207 |
> |
TAKE_THIS_TAG_REAL, MPI_COMM_WORLD); |
| 208 |
> |
} |
| 209 |
> |
} |
| 210 |
> |
} |
| 211 |
> |
#endif //is_mpi |
| 212 |
|
} |
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|
|
| 214 |
|
} |
