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#include "parallel/Communicator.hpp" |
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#include "math/SquareMatrix3.hpp" |
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using namespace std; |
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namespace OpenMD { |
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void ForceDecomposition::distributeInitialData() { |
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#ifdef IS_MPI |
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Snapshot* snap = sman_->getCurrentSnapshot(); |
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int nAtoms = snap->getNumberOfAtoms(); |
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int nGroups = snap->getNumberOfCutoffGroups(); |
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int nAtoms; |
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int nGroups; |
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AtomCommRealI = new Communicator<Row,RealType>(nAtoms); |
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AtomCommVectorI = new Communicator<Row,Vector3d>(nAtoms); |
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AtomCommMatrixI = new Communicator<Row,Mat3x3d>(nAtoms); |
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cgCommVectorI = new Communicator<Row,Vector3d>(nGroups); |
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cgCommVectorJ = new Communicator<Column,Vector3d>(nGroups); |
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// more to come |
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int nInRow = AtomCommRealI.getSize(); |
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int nInCol = AtomCommRealJ.getSize(); |
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vector<vector<RealType> > pot_row(LR_POT_TYPES, |
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vector<RealType> (nInRow, 0.0)); |
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vector<vector<RealType> > pot_col(LR_POT_TYPES, |
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vector<RealType> (nInCol, 0.0)); |
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vector<vector<RealType> > pot_local(LR_POT_TYPES, |
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vector<RealType> (nAtoms, 0.0)); |
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#endif |
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} |
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Snapshot* snap = sman_->getCurrentSnapshot(); |
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if (snap->atomData.getStorageLayout() & DataStorage::dslDensity) { |
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AtomCommRealI->scatter(snap->atomIData.density, |
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snap->atomData.density); |
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std::vector<RealType> rho_tmp; |
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int n = snap->getNumberOfAtoms(); |
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rho_tmp.reserve( n ); |
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int n = snap->atomData.density.size(); |
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std::vector<RealType> rho_tmp(n, 0.0); |
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AtomCommRealJ->scatter(snap->atomJData.density, rho_tmp); |
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for (int i = 0; i < n; i++) |
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snap->atomData.density[i] += rho_tmp[i]; |
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void ForceDecomposition::collectData() { |
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#ifdef IS_MPI |
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Snapshot* snap = sman_->getCurrentSnapshot(); |
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int n = snap->getNumberOfAtoms(); |
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std::vector<Vector3d> frc_tmp; |
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frc_tmp.reserve( n ); |
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int n = snap->atomData.force.size(); |
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std::vector<Vector3d> frc_tmp(n, 0.0); |
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AtomCommVectorI->scatter(snap->atomIData.force, frc_tmp); |
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for (int i = 0; i < n; i++) |
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for (int i = 0; i < n; i++) { |
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snap->atomData.force[i] += frc_tmp[i]; |
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frc_tmp[i] = 0.0; |
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} |
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AtomCommVectorJ->scatter(snap->atomJData.force, frc_tmp); |
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for (int i = 0; i < n; i++) |
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if (snap->atomData.getStorageLayout() & DataStorage::dslTorque) { |
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std::vector<Vector3d> trq_tmp; |
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trq_tmp.reserve( n ); |
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int nt = snap->atomData.force.size(); |
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std::vector<Vector3d> trq_tmp(nt, 0.0); |
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AtomCommVectorI->scatter(snap->atomIData.torque, trq_tmp); |
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for (int i = 0; i < n; i++) |
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for (int i = 0; i < n; i++) { |
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snap->atomData.torque[i] += trq_tmp[i]; |
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trq_tmp[i] = 0.0; |
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} |
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AtomCommVectorJ->scatter(snap->atomJData.torque, trq_tmp); |
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for (int i = 0; i < n; i++) |
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snap->atomData.torque[i] += trq_tmp[i]; |
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} |
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// Still need pot! |
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vector<vector<RealType> > pot_temp(LR_POT_TYPES, |
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vector<RealType> (nAtoms, 0.0)); |
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for (int i = 0; i < LR_POT_TYPES; i++) { |
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AtomCommRealI->scatter(pot_row[i], pot_temp[i]); |
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for (int ii = 0; ii < pot_temp[i].size(); ii++ ) { |
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pot_local[i] += pot_temp[i][ii]; |
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} |
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} |
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#endif |
