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root/OpenMD/branches/development/src/minimizers/Minimizer.cpp
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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 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 829 | Line 833 | namespace OpenMD {
833      int convgStatus;
834      int stepStatus;
835      int maxIter;
836 <    int writeFrq;
836 >    int writeFreq;
837      int nextWriteIter;
838      Snapshot* curSnapshot =info->getSnapshotManager()->getCurrentSnapshot();
839      DumpWriter dumpWriter(info);    
# Line 840 | Line 844 | namespace OpenMD {
844  
845      init();
846  
847 <    writeFrq = paramSet->getWriteFrq();
847 >    writeFreq = paramSet->getWriteFreq();
848  
849 <    nextWriteIter = writeFrq;
849 >    nextWriteIter = writeFreq;
850  
851      maxIter = paramSet->getMaxIteration();
852  
# Line 870 | Line 874 | namespace OpenMD {
874        curSnapshot->increaseTime(1);    
875          
876        if (curIter == nextWriteIter) {
877 <        nextWriteIter += writeFrq;
877 >        nextWriteIter += writeFreq;
878          calcF();
879          dumpWriter.writeDumpAndEor();
880          statWriter.writeStat(curSnapshot->statData);
# 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 1390 by gezelter, Wed Nov 25 20:02:06 2009 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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