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root/OpenMD/trunk/src/parallel/ForceMatrixDecomposition.cpp
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Comparing branches/development/src/parallel/ForceMatrixDecomposition.cpp (file contents):
Revision 1616 by gezelter, Tue Aug 30 15:45:35 2011 UTC vs.
Revision 1668 by gezelter, Fri Jan 6 19:03:05 2012 UTC

# Line 36 | Line 36
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).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
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/ForceMatrixDecomposition.hpp"
43   #include "math/SquareMatrix3.hpp"
# Line 1000 | Line 1001 | namespace OpenMD {
1001    
1002    void ForceMatrixDecomposition::unpackInteractionData(InteractionData &idat, int atom1, int atom2) {    
1003   #ifdef IS_MPI
1004 <    pot_row[atom1] += 0.5 *  *(idat.pot);
1005 <    pot_col[atom2] += 0.5 *  *(idat.pot);
1004 >    pot_row[atom1] += RealType(0.5) *  *(idat.pot);
1005 >    pot_col[atom2] += RealType(0.5) *  *(idat.pot);
1006  
1007      atomRowData.force[atom1] += *(idat.f1);
1008      atomColData.force[atom2] -= *(idat.f1);

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