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

Comparing:
trunk/src/minimizers/Minimizer.cpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/minimizers/Minimizer.cpp (file contents), Revision 1627 by gezelter, Tue Sep 13 22:05:04 2011 UTC

#	Line 45 | Line 45
45		#include "io/StatWriter.hpp"
46		#include "minimizers/Minimizer.hpp"
47		#include "primitives/Molecule.hpp"
48	+	#ifdef IS_MPI
49	+	#include <mpi.h>
50	+	#endif
51		namespace OpenMD {
52		RealType dotProduct(const std::vector<RealType>& v1, const std::vector<RealType>& v2) {
53		if (v1.size() != v2.size()) {
#	Line 829 | Line 832 | namespace OpenMD {
832		int convgStatus;
833		int stepStatus;
834		int maxIter;
835	<	int writeFrq;
835	>	int writeFreq;
836		int nextWriteIter;
837		Snapshot* curSnapshot =info->getSnapshotManager()->getCurrentSnapshot();
838		DumpWriter dumpWriter(info);
#	Line 840 | Line 843 | namespace OpenMD {
843
844		init();
845
846	<	writeFrq = paramSet->getWriteFrq();
846	>	writeFreq = paramSet->getWriteFreq();
847
848	<	nextWriteIter = writeFrq;
848	>	nextWriteIter = writeFreq;
849
850		maxIter = paramSet->getMaxIteration();
851
#	Line 870 | Line 873 | namespace OpenMD {
873		curSnapshot->increaseTime(1);
874
875		if (curIter == nextWriteIter) {
876	<	nextWriteIter += writeFrq;
876	>	nextWriteIter += writeFreq;
877		calcF();
878		dumpWriter.writeDumpAndEor();
879		statWriter.writeStat(curSnapshot->statData);
#	Line 902 | Line 905 | namespace OpenMD {
905
906
907		RealType Minimizer::calcPotential() {
908	<	forceMan->calcForces(true, false);
908	>	forceMan->calcForces();
909
910		Snapshot* curSnapshot = info->getSnapshotManager()->getCurrentSnapshot();
911		RealType potential_local = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] +

Comparing:
trunk/src/minimizers/Minimizer.cpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/minimizers/Minimizer.cpp (property svn:keywords), Revision 1627 by gezelter, Tue Sep 13 22:05:04 2011 UTC

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

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