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Comparing:
trunk/src/minimizers/SDMinimizer.cpp (file contents), Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
branches/development/src/minimizers/SDMinimizer.cpp (file contents), Revision 1668 by gezelter, Fri Jan 6 19:03:05 2012 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 6 | Line 6
6   * redistribute this software in source and binary code form, provided
7   * that the following conditions are met:
8   *
9 < * 1. Acknowledgement of the program authors must be made in any
10 < *    publication of scientific results based in part on use of the
11 < *    program.  An acceptable form of acknowledgement is citation of
12 < *    the article in which the program was described (Matthew
13 < *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 < *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 < *    Parallel Simulation Engine for Molecular Dynamics,"
16 < *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 < *
18 < * 2. Redistributions of source code must retain the above copyright
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
12 > * 2. Redistributions in binary form must reproduce the above copyright
13   *    notice, this list of conditions and the following disclaimer in the
14   *    documentation and/or other materials provided with the
15   *    distribution.
# Line 37 | Line 28
28   * arising out of the use of or inability to use software, even if the
29   * University of Notre Dame has been advised of the possibility of
30   * such damages.
31 + *
32 + * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33 + * research, please cite the appropriate papers when you publish your
34 + * work.  Good starting points are:
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).          
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 "minimizers/SDMinimizer.hpp"
44   #include "utils/Utility.hpp"
45 + #ifdef IS_MPI
46 + #include <mpi.h>
47 + #endif
48  
49 < namespace oopse {
50 < SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
49 >
50 > namespace OpenMD {
51 >  SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
52      direction.resize(ndim);
53      stepSize = paramSet->getStepSize();
54 < }
54 >  }
55  
56 < void SDMinimizer::init() {
56 >  void SDMinimizer::init() {
57      calcG();
58  
59      for(int i = 0; i < direction.size(); i++) {
60 <        direction[i] = -curG[i];
60 >      direction[i] = -curG[i];
61      }
62 < }
62 >  }
63  
64 < int SDMinimizer::step() {
65 <  int lsStatus;
64 >  int SDMinimizer::step() {
65 >    int lsStatus;
66  
67      prevF = curF;
68  
# Line 65 | Line 70 | int SDMinimizer::step() {
70      lsStatus = doLineSearch(direction, stepSize);
71  
72      if (lsStatus < 0)
73 <        return -1;
73 >      return -1;
74      else
75 <        return 1;
76 < }
75 >      return 1;
76 >  }
77  
78 < void SDMinimizer::prepareStep() {
78 >  void SDMinimizer::prepareStep() {
79      for(int i = 0; i < direction.size(); i++) {
80 <        direction[i] = -curG[i];
80 >      direction[i] = -curG[i];
81      }
82 < }
82 >  }
83  
84 < int SDMinimizer::checkConvg() {
85 <  double fTol;
86 <  double relativeFTol; // relative tolerance
87 <  double deltaF;
88 <  double gTol;
89 <  double relativeGTol;
90 <  double gnorm;
84 >  int SDMinimizer::checkConvg() {
85 >    RealType fTol;
86 >    RealType relativeFTol; // relative tolerance
87 >    RealType deltaF;
88 >    RealType gTol;
89 >    RealType relativeGTol;
90 >    RealType gnorm;
91  
92      // test function tolerance test
93      fTol = paramSet->getFTol();
94 <    relativeFTol = fTol * std::max(1.0, fabs(curF)); // relative tolerance
94 >    relativeFTol = fTol * std::max(RealType(1.0), fabs(curF)); // relative tolerance
95      deltaF = prevF - curF;
96  
97      if (fabs(deltaF) <= relativeFTol) {
98 <        if (bVerbose) {
99 <            std::cout << "function value tolerance test passed" << std::endl;
100 <            std::cout << "ftol = " << fTol << "\tdeltaf = " << deltaF << std::endl;
101 <        }
98 >      if (bVerbose) {
99 >        std::cout << "function value tolerance test passed" << std::endl;
100 >        std::cout << "ftol = " << fTol << "\tdeltaf = " << deltaF << std::endl;
101 >      }
102  
103 <        return CONVG_FTOL;
103 >      return CONVG_FTOL;
104      }
105  
106      //gradient tolerance test
107      gTol = paramSet->getGTol();
108 <    relativeGTol = gTol * std::max(1.0, fabs(curF));
108 >    relativeGTol = gTol * std::max(RealType(1.0), fabs(curF));
109  
110   #ifndef IS_MPI
111  
# Line 108 | Line 113 | int SDMinimizer::checkConvg() {
113  
114   #else
115  
116 <  double localDP;
117 <  double globalDP;
116 >    RealType localDP;
117 >    RealType globalDP;
118  
119      localDP = dotProduct(curG, curG);
120 <    MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
120 >    MPI_Allreduce(&localDP, &globalDP, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
121      gnorm = sqrt(globalDP);
122  
123   #endif
124  
125      if (gnorm <= relativeGTol) {
126 <        std::cout << "gradient tolerance test" << std::endl;
127 <        std::cout << "gnorm = " << gnorm << "\trelativeGTol = " << relativeGTol
128 <            << std::endl;
129 <        return CONVG_GTOL;
126 >      std::cout << "gradient tolerance test" << std::endl;
127 >      std::cout << "gnorm = " << gnorm << "\trelativeGTol = " << relativeGTol
128 >                << std::endl;
129 >      return CONVG_GTOL;
130      }
131  
132      //absolute gradient tolerance test
133  
134      if (gnorm <= gTol) {
135 <        std::cout << "absolute gradient tolerance test" << std::endl;
136 <        std::cout << "gnorm = " << gnorm << "\tgTol = " << gTol << std::endl;
137 <        return CONVG_ABSGTOL;
135 >      std::cout << "absolute gradient tolerance test" << std::endl;
136 >      std::cout << "gnorm = " << gnorm << "\tgTol = " << gTol << std::endl;
137 >      return CONVG_ABSGTOL;
138      }
139  
140      return CONVG_UNCONVG;
141 < }
141 >  }
142  
143   }

Comparing:
trunk/src/minimizers/SDMinimizer.cpp (property svn:keywords), Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
branches/development/src/minimizers/SDMinimizer.cpp (property svn:keywords), Revision 1668 by gezelter, Fri Jan 6 19:03:05 2012 UTC

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