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root/OpenMD/trunk/src/parallel/ForceDecomposition.cpp
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branches/development/src/parallel/ForceDecomposition.cpp (file contents), Revision 1761 by gezelter, Fri Jun 22 20:01:37 2012 UTC vs.
trunk/src/parallel/ForceDecomposition.cpp (file contents), Revision 1971 by gezelter, Fri Feb 28 13:25:13 2014 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42 < #include "parallel/ForceDecomposition.hpp"
43 < #include "math/Vector3.hpp"
42 >
43   #ifdef IS_MPI
44   #include <mpi.h>
45   #endif
46  
47 + #include "parallel/ForceDecomposition.hpp"
48 + #include "math/Vector3.hpp"
49 +
50   using namespace std;
51   namespace OpenMD {
52  
# Line 55 | Line 57 | namespace OpenMD {
57      ff_ = info_->getForceField();
58      userChoseCutoff_ = false;
59  
60 +    usePeriodicBoundaryConditions_ = info->getSimParams()->getUsePeriodicBoundaryConditions();
61 +
62      Globals* simParams_ = info_->getSimParams();    
63      if (simParams_->havePrintHeatFlux()) {
64        if (simParams_->getPrintHeatFlux()) {
# Line 96 | Line 100 | namespace OpenMD {
100  
101    void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) {
102  
103 <    sdat.atype = atypesLocal[atom1];
103 >    //sdat.atype = atypesLocal[atom1];
104 >    sdat.atid = idents[atom1];
105  
106      sdat.pot = &embeddingPot;
107      sdat.excludedPot = &excludedSelfPot;
108  
109 <    if (storageLayout_ & DataStorage::dslElectroFrame) {
110 <      sdat.eFrame = &(snap_->atomData.electroFrame[atom1]);
109 >    if (storageLayout_ & DataStorage::dslDipole) {
110 >      sdat.dipole = &(snap_->atomData.dipole[atom1]);
111      }
112 <    
112 >
113 >    if (storageLayout_ & DataStorage::dslQuadrupole) {
114 >      sdat.quadrupole = &(snap_->atomData.quadrupole[atom1]);
115 >    }
116 >
117      if (storageLayout_ & DataStorage::dslTorque) {
118        sdat.t = &(snap_->atomData.torque[atom1]);
119      }
# Line 134 | Line 143 | namespace OpenMD {
143      }
144      
145      if (storageLayout_ & DataStorage::dslFlucQForce) {
146 <      sdat.dVdFQ = &(snap_->atomData.flucQFrc[atom1]);
146 >      sdat.flucQfrc = &(snap_->atomData.flucQFrc[atom1]);
147      }
148    }
149  
# Line 159 | Line 168 | namespace OpenMD {
168      }
169  
170   #ifdef IS_MPI
171 <    MPI::COMM_WORLD.Allreduce(&dispmax, &dispmax, 1, MPI::REALTYPE, MPI::MAX);
171 >    MPI_Allreduce(MPI_IN_PLACE, &dispmax, 1, MPI_REALTYPE, MPI_MAX,
172 >                  MPI_COMM_WORLD);
173   #endif
174  
175      // a conservative test of list skin crossings

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