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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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ThermoIntegrationForceManager::ThermoIntegrationForceManager(SimInfo* info): |
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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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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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|
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// do the MPI crystal restraint forces for each processor |
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if (simParam->getUseSolidThermInt()) { |
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tempLRPot = restraint_->Calc_Restraint_Forces(); |
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tempVHarm = restraint_->getVharm(); |
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} |
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|
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// master receives and accumulates the restraint info |
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if (worldRank == 0) { |
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for(int i = 0 ; i < nproc; ++i) { |
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if (i == worldRank) { |
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lrPot_ += tempLRPot; |
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vHarm_ += tempVHarm; |
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} else { |
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MPI_Recv(&tempLRPot, 1, MPI_REALTYPE, i, |
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TAKE_THIS_TAG_REAL, MPI_COMM_WORLD, &ierr); |
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MPI_Recv(&tempVHarm, 1, MPI_REALTYPE, i, |
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TAKE_THIS_TAG_REAL, MPI_COMM_WORLD, &ierr); |
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lrPot_ += tempLRPot; |
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vHarm_ += tempVHarm; |
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} |
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} |
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|
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// give the final values to stats |
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curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; |
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curSnapshot->statData[Stats::VHARM] = vHarm_; |
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|
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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) { |
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if (worldRank == j) { |
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|
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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, |
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TAKE_THIS_TAG_REAL, MPI_COMM_WORLD); |
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} |
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} |
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} |
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#endif //is_mpi |
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} |
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} |
