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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
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*/ |
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#include "parallel/ForceDecomposition.hpp" |
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#include "math/SquareMatrix3.hpp" |
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#include "nonbonded/NonBondedInteraction.hpp" |
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#include "brains/SnapshotManager.hpp" |
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|
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using namespace std; |
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namespace OpenMD { |
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|
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/** |
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* distributeInitialData is essentially a copy of the older fortran |
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* SimulationSetup |
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*/ |
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|
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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 nLocal = snap->getNumberOfAtoms(); |
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int nGroups = snap->getNumberOfCutoffGroups(); |
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|
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AtomCommIntI = new Communicator<Row,int>(nLocal); |
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AtomCommRealI = new Communicator<Row,RealType>(nLocal); |
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AtomCommVectorI = new Communicator<Row,Vector3d>(nLocal); |
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AtomCommMatrixI = new Communicator<Row,Mat3x3d>(nLocal); |
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|
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AtomCommIntJ = new Communicator<Column,int>(nLocal); |
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AtomCommRealJ = new Communicator<Column,RealType>(nLocal); |
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AtomCommVectorJ = new Communicator<Column,Vector3d>(nLocal); |
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AtomCommMatrixJ = new Communicator<Column,Mat3x3d>(nLocal); |
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|
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cgCommIntI = new Communicator<Row,int>(nGroups); |
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cgCommVectorI = new Communicator<Row,Vector3d>(nGroups); |
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cgCommIntJ = new Communicator<Column,int>(nGroups); |
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cgCommVectorJ = new Communicator<Column,Vector3d>(nGroups); |
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|
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int nAtomsInRow = AtomCommIntI->getSize(); |
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int nAtomsInCol = AtomCommIntJ->getSize(); |
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int nGroupsInRow = cgCommIntI->getSize(); |
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int nGroupsInCol = cgCommIntJ->getSize(); |
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|
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vector<vector<RealType> > pot_row(N_INTERACTION_FAMILIES, |
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vector<RealType> (nAtomsInRow, 0.0)); |
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vector<vector<RealType> > pot_col(N_INTERACTION_FAMILIES, |
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vector<RealType> (nAtomsInCol, 0.0)); |
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|
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vector<RealType> pot_local(N_INTERACTION_FAMILIES, 0.0); |
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|
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// gather the information for atomtype IDs (atids): |
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AtomCommIntI->gather(info_->getIdentArray(), identsRow); |
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AtomCommIntJ->gather(info_->getIdentArray(), identsCol); |
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|
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AtomLocalToGlobal = info_->getLocalToGlobalAtomIndex(); |
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AtomCommIntI->gather(AtomLocalToGlobal, AtomRowToGlobal); |
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AtomCommIntJ->gather(AtomLocalToGlobal, AtomColToGlobal); |
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|
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cgLocalToGlobal = info_->getLocalToGlobalCutoffGroupIndex(); |
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cgCommIntI->gather(cgLocalToGlobal, cgRowToGlobal); |
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cgCommIntJ->gather(cgLocalToGlobal, cgColToGlobal); |
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|
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|
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|
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|
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|
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|
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// still need: |
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// topoDist |
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// exclude |
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#endif |
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} |
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|
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|
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|
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void ForceDecomposition::distributeData() { |
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#ifdef IS_MPI |
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Snapshot* snap = sman_->getCurrentSnapshot(); |
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|
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// gather up the atomic positions |
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AtomCommVectorI->gather(snap->atomData.position, |
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snap->atomIData.position); |
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AtomCommVectorJ->gather(snap->atomData.position, |
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snap->atomJData.position); |
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|
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// gather up the cutoff group positions |
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cgCommVectorI->gather(snap->cgData.position, |
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snap->cgIData.position); |
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cgCommVectorJ->gather(snap->cgData.position, |
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snap->cgJData.position); |
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|
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// if needed, gather the atomic rotation matrices |
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if (snap->atomData.getStorageLayout() & DataStorage::dslAmat) { |
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AtomCommMatrixI->gather(snap->atomData.aMat, |
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snap->atomIData.aMat); |
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AtomCommMatrixJ->gather(snap->atomData.aMat, |
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snap->atomJData.aMat); |
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} |
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|
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// if needed, gather the atomic eletrostatic frames |
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if (snap->atomData.getStorageLayout() & DataStorage::dslElectroFrame) { |
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AtomCommMatrixI->gather(snap->atomData.electroFrame, |
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snap->atomIData.electroFrame); |
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AtomCommMatrixJ->gather(snap->atomData.electroFrame, |
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snap->atomJData.electroFrame); |
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} |
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#endif |
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} |
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|
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void ForceDecomposition::collectIntermediateData() { |
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#ifdef IS_MPI |
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Snapshot* snap = sman_->getCurrentSnapshot(); |
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|
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if (snap->atomData.getStorageLayout() & DataStorage::dslDensity) { |
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|
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AtomCommRealI->scatter(snap->atomIData.density, |
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snap->atomData.density); |
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|
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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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} |
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#endif |
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} |
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|
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void ForceDecomposition::distributeIntermediateData() { |
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#ifdef IS_MPI |
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Snapshot* snap = sman_->getCurrentSnapshot(); |
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if (snap->atomData.getStorageLayout() & DataStorage::dslFunctional) { |
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AtomCommRealI->gather(snap->atomData.functional, |
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snap->atomIData.functional); |
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AtomCommRealJ->gather(snap->atomData.functional, |
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snap->atomJData.functional); |
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} |
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|
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if (snap->atomData.getStorageLayout() & DataStorage::dslFunctionalDerivative) { |
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AtomCommRealI->gather(snap->atomData.functionalDerivative, |
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snap->atomIData.functionalDerivative); |
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AtomCommRealJ->gather(snap->atomData.functionalDerivative, |
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snap->atomJData.functionalDerivative); |
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} |
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#endif |
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} |
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|
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|
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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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|
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int n = snap->atomData.force.size(); |
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vector<Vector3d> frc_tmp(n, V3Zero); |
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|
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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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snap->atomData.force[i] += frc_tmp[i]; |
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frc_tmp[i] = 0.0; |
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} |
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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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snap->atomData.force[i] += frc_tmp[i]; |
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|
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|
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if (snap->atomData.getStorageLayout() & DataStorage::dslTorque) { |
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|
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int nt = snap->atomData.force.size(); |
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vector<Vector3d> trq_tmp(nt, V3Zero); |
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|
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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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snap->atomData.torque[i] += trq_tmp[i]; |
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trq_tmp[i] = 0.0; |
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} |
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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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|
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int nLocal = snap->getNumberOfAtoms(); |
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|
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vector<vector<RealType> > pot_temp(N_INTERACTION_FAMILIES, |
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vector<RealType> (nLocal, 0.0)); |
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|
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for (int i = 0; i < N_INTERACTION_FAMILIES; 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 |
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} |
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|
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} //end namespace OpenMD |
