# | Line 42 | Line 42 | |
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42 | #include "parallel/Communicator.hpp" | |
43 | #include "math/SquareMatrix3.hpp" | |
44 | ||
45 | + | using namespace std; |
46 | namespace OpenMD { | |
47 | ||
48 | void ForceDecomposition::distributeInitialData() { | |
49 | #ifdef IS_MPI | |
50 | + | Snapshot* snap = sman_->getCurrentSnapshot(); |
51 | + | int nAtoms = snap->getNumberOfAtoms(); |
52 | + | int nGroups = snap->getNumberOfCutoffGroups(); |
53 | ||
50 | – | int nAtoms; |
51 | – | int nGroups; |
52 | – | |
54 | AtomCommRealI = new Communicator<Row,RealType>(nAtoms); | |
55 | AtomCommVectorI = new Communicator<Row,Vector3d>(nAtoms); | |
56 | AtomCommMatrixI = new Communicator<Row,Mat3x3d>(nAtoms); | |
# | Line 60 | Line 61 | namespace OpenMD { | |
61 | ||
62 | cgCommVectorI = new Communicator<Row,Vector3d>(nGroups); | |
63 | cgCommVectorJ = new Communicator<Column,Vector3d>(nGroups); | |
64 | < | // more to come |
64 | > | |
65 | > | int nInRow = AtomCommRealI.getSize(); |
66 | > | int nInCol = AtomCommRealJ.getSize(); |
67 | > | |
68 | > | vector<vector<RealType> > pot_row(LR_POT_TYPES, |
69 | > | vector<RealType> (nInRow, 0.0)); |
70 | > | vector<vector<RealType> > pot_col(LR_POT_TYPES, |
71 | > | vector<RealType> (nInCol, 0.0)); |
72 | > | |
73 | > | vector<vector<RealType> > pot_local(LR_POT_TYPES, |
74 | > | vector<RealType> (nAtoms, 0.0)); |
75 | > | |
76 | #endif | |
77 | } | |
78 | ||
# | Line 105 | Line 117 | namespace OpenMD { | |
117 | Snapshot* snap = sman_->getCurrentSnapshot(); | |
118 | ||
119 | if (snap->atomData.getStorageLayout() & DataStorage::dslDensity) { | |
120 | + | |
121 | AtomCommRealI->scatter(snap->atomIData.density, | |
122 | snap->atomData.density); | |
123 | < | std::vector<RealType> rho_tmp; |
124 | < | int n = snap->getNumberOfAtoms(); |
125 | < | rho_tmp.reserve( n ); |
123 | > | |
124 | > | int n = snap->atomData.density.size(); |
125 | > | std::vector<RealType> rho_tmp(n, 0.0); |
126 | AtomCommRealJ->scatter(snap->atomJData.density, rho_tmp); | |
127 | for (int i = 0; i < n; i++) | |
128 | snap->atomData.density[i] += rho_tmp[i]; | |
# | Line 140 | Line 153 | namespace OpenMD { | |
153 | void ForceDecomposition::collectData() { | |
154 | #ifdef IS_MPI | |
155 | Snapshot* snap = sman_->getCurrentSnapshot(); | |
143 | – | int n = snap->getNumberOfAtoms(); |
144 | – | |
145 | – | std::vector<Vector3d> frc_tmp; |
146 | – | frc_tmp.reserve( n ); |
156 | ||
157 | + | int n = snap->atomData.force.size(); |
158 | + | std::vector<Vector3d> frc_tmp(n, 0.0); |
159 | + | |
160 | AtomCommVectorI->scatter(snap->atomIData.force, frc_tmp); | |
161 | < | for (int i = 0; i < n; i++) |
161 | > | for (int i = 0; i < n; i++) { |
162 | snap->atomData.force[i] += frc_tmp[i]; | |
163 | + | frc_tmp[i] = 0.0; |
164 | + | } |
165 | ||
166 | AtomCommVectorJ->scatter(snap->atomJData.force, frc_tmp); | |
167 | for (int i = 0; i < n; i++) | |
# | Line 155 | Line 169 | namespace OpenMD { | |
169 | ||
170 | ||
171 | if (snap->atomData.getStorageLayout() & DataStorage::dslTorque) { | |
172 | < | std::vector<Vector3d> trq_tmp; |
173 | < | trq_tmp.reserve( n ); |
174 | < | |
172 | > | |
173 | > | int nt = snap->atomData.force.size(); |
174 | > | std::vector<Vector3d> trq_tmp(nt, 0.0); |
175 | > | |
176 | AtomCommVectorI->scatter(snap->atomIData.torque, trq_tmp); | |
177 | < | for (int i = 0; i < n; i++) |
177 | > | for (int i = 0; i < n; i++) { |
178 | snap->atomData.torque[i] += trq_tmp[i]; | |
179 | + | trq_tmp[i] = 0.0; |
180 | + | } |
181 | ||
182 | AtomCommVectorJ->scatter(snap->atomJData.torque, trq_tmp); | |
183 | for (int i = 0; i < n; i++) | |
184 | snap->atomData.torque[i] += trq_tmp[i]; | |
185 | } | |
186 | ||
170 | – | // Still need pot! |
187 | ||
188 | + | vector<vector<RealType> > pot_temp(LR_POT_TYPES, |
189 | + | vector<RealType> (nAtoms, 0.0)); |
190 | + | |
191 | + | for (int i = 0; i < LR_POT_TYPES; i++) { |
192 | + | AtomCommRealI->scatter(pot_row[i], pot_temp[i]); |
193 | + | for (int ii = 0; ii < pot_temp[i].size(); ii++ ) { |
194 | + | pot_local[i] += pot_temp[i][ii]; |
195 | + | } |
196 | + | } |
197 | + | |
198 | ||
199 | ||
200 | #endif |
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