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root/OpenMD/branches/development/src/minimizers/Minimizer.cpp

Comparing:
trunk/src/minimizers/Minimizer.cpp (file contents), Revision 1422 by gezelter, Tue Mar 30 15:04:45 2010 UTC vs.
branches/development/src/minimizers/Minimizer.cpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 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
43		#include <cmath>
#	Line 45 | Line 46
46		#include "io/StatWriter.hpp"
47		#include "minimizers/Minimizer.hpp"
48		#include "primitives/Molecule.hpp"
49	+	#ifdef IS_MPI
50	+	#include <mpi.h>
51	+	#endif
52		namespace OpenMD {
53		RealType dotProduct(const std::vector<RealType>& v1, const std::vector<RealType>& v2) {
54		if (v1.size() != v2.size()) {
#	Line 902 | Line 906 | namespace OpenMD {
906
907
908		RealType Minimizer::calcPotential() {
909	<	forceMan->calcForces(true, false);
909	>	forceMan->calcForces();
910
911		Snapshot* curSnapshot = info->getSnapshotManager()->getCurrentSnapshot();
912		RealType potential_local = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] +

Comparing:
trunk/src/minimizers/Minimizer.cpp (property svn:keywords), Revision 1422 by gezelter, Tue Mar 30 15:04:45 2010 UTC vs.
branches/development/src/minimizers/Minimizer.cpp (property svn:keywords), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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