| 48 |
|
#include "utils/OOPSEConstant.hpp" |
| 49 |
|
#include "utils/StringUtils.hpp" |
| 50 |
|
|
| 51 |
+ |
#ifdef IS_MPI |
| 52 |
+ |
#include <mpi.h> |
| 53 |
+ |
#define TAKE_THIS_TAG_REAL 2 |
| 54 |
+ |
#endif //is_mpi |
| 55 |
+ |
|
| 56 |
|
namespace oopse { |
| 57 |
|
|
| 58 |
|
ThermoIntegrationForceManager::ThermoIntegrationForceManager(SimInfo* info): |
| 66 |
|
else{ |
| 67 |
|
tIntLambda_ = 1.0; |
| 68 |
|
sprintf(painCave.errMsg, |
| 69 |
< |
"ThermoIntegration error: the transformation parameter (lambda) was\n" |
| 70 |
< |
"\tnot specified. OOPSE will use a default value of %f. To set\n" |
| 71 |
< |
"\tlambda, use the thermodynamicIntegrationLambda variable.\n", |
| 69 |
> |
"ThermoIntegration error: the transformation parameter\n" |
| 70 |
> |
"\t(lambda) was not specified. OOPSE will use a default\n" |
| 71 |
> |
"\tvalue of %f. To set lambda, use the \n" |
| 72 |
> |
"\tthermodynamicIntegrationLambda variable.\n", |
| 73 |
|
tIntLambda_); |
| 74 |
|
painCave.isFatal = 0; |
| 75 |
|
simError(); |
| 81 |
|
else{ |
| 82 |
|
tIntK_ = 1.0; |
| 83 |
|
sprintf(painCave.errMsg, |
| 84 |
< |
"ThermoIntegration Warning: the tranformation parameter exponent\n" |
| 85 |
< |
"\t(k) was not specified. OOPSE will use a default value of %f.\n" |
| 86 |
< |
"\tTo set k, use the thermodynamicIntegrationK variable.\n", |
| 84 |
> |
"ThermoIntegration Warning: the tranformation parameter\n" |
| 85 |
> |
"\texponent (k) was not specified. OOPSE will use a default\n" |
| 86 |
> |
"\tvalue of %f. To set k, use the thermodynamicIntegrationK\n" |
| 87 |
> |
"\tvariable.\n", |
| 88 |
|
tIntK_); |
| 89 |
|
painCave.isFatal = 0; |
| 90 |
|
simError(); |
| 151 |
|
tempTau = curSnapshot->statData.getTau(); |
| 152 |
|
tempTau *= factor_; |
| 153 |
|
curSnapshot->statData.setTau(tempTau); |
| 154 |
< |
|
| 155 |
< |
// do crystal restraint forces for thermodynamic integration |
| 154 |
> |
#ifndef IS_MPI |
| 155 |
> |
// do the single processor crystal restraint forces for |
| 156 |
> |
// thermodynamic integration |
| 157 |
|
if (simParam->getUseSolidThermInt()) { |
| 158 |
|
|
| 159 |
|
lrPot_ += restraint_->Calc_Restraint_Forces(); |
| 162 |
|
vHarm_ = restraint_->getVharm(); |
| 163 |
|
curSnapshot->statData[Stats::VHARM] = vHarm_; |
| 164 |
|
} |
| 165 |
< |
|
| 165 |
> |
#else |
| 166 |
> |
double tempLRPot = 0.0; |
| 167 |
> |
double tempVHarm = 0.0; |
| 168 |
> |
MPI_Status ierr; |
| 169 |
> |
int nproc; |
| 170 |
> |
MPI_Comm_size(MPI_COMM_WORLD, &nproc); |
| 171 |
> |
|
| 172 |
> |
// do the MPI crystal restraint forces for each processor |
| 173 |
> |
if (simParam->getUseSolidThermInt()) { |
| 174 |
> |
tempLRPot = restraint_->Calc_Restraint_Forces(); |
| 175 |
> |
tempVHarm = restraint_->getVharm(); |
| 176 |
> |
} |
| 177 |
> |
|
| 178 |
> |
// master receives and accumulates the restraint info |
| 179 |
> |
if (worldRank == 0) { |
| 180 |
> |
for(int i = 0 ; i < nproc; ++i) { |
| 181 |
> |
if (i == worldRank) { |
| 182 |
> |
lrPot_ += tempLRPot; |
| 183 |
> |
vHarm_ += tempVHarm; |
| 184 |
> |
} else { |
| 185 |
> |
MPI_Recv(&tempLRPot, 1, MPI_REALTYPE, i, |
| 186 |
> |
TAKE_THIS_TAG_REAL, MPI_COMM_WORLD, &ierr); |
| 187 |
> |
MPI_Recv(&tempVHarm, 1, MPI_REALTYPE, i, |
| 188 |
> |
TAKE_THIS_TAG_REAL, MPI_COMM_WORLD, &ierr); |
| 189 |
> |
lrPot_ += tempLRPot; |
| 190 |
> |
vHarm_ += tempVHarm; |
| 191 |
> |
} |
| 192 |
> |
} |
| 193 |
> |
|
| 194 |
> |
// give the final values to stats |
| 195 |
> |
curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; |
| 196 |
> |
curSnapshot->statData[Stats::VHARM] = vHarm_; |
| 197 |
> |
|
| 198 |
> |
} else { |
| 199 |
> |
// pack up and send the appropriate info to the master node |
| 200 |
> |
for(int j = 1; j < nproc; ++j) { |
| 201 |
> |
if (worldRank == j) { |
| 202 |
> |
|
| 203 |
> |
MPI_Send(&tempLRPot, 1, MPI_REALTYPE, 0, |
| 204 |
> |
TAKE_THIS_TAG_REAL, MPI_COMM_WORLD); |
| 205 |
> |
MPI_Send(&tempVHarm, 1, MPI_REALTYPE, 0, |
| 206 |
> |
TAKE_THIS_TAG_REAL, MPI_COMM_WORLD); |
| 207 |
> |
} |
| 208 |
> |
} |
| 209 |
> |
} |
| 210 |
> |
#endif //is_mpi |
| 211 |
|
} |
| 212 |
|
|
| 213 |
|
} |
