ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/minimizers/CGFamilyMinimizer.cpp
(Generate patch)

Comparing trunk/src/minimizers/CGFamilyMinimizer.cpp (file contents):
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 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]  Vardeman & Gezelter, in progress (2009).                        
40   */
41  
42   #include <cmath>
# Line 45 | Line 45
45   #include "primitives/Molecule.hpp"
46   #include "utils/Utility.hpp"
47  
48 < namespace oopse {
48 > namespace OpenMD {
49  
50 < CGFamilyMinimizer::CGFamilyMinimizer(SimInfo *info) : Minimizer(info){
50 >  CGFamilyMinimizer::CGFamilyMinimizer(SimInfo *info) : Minimizer(info){
51      prevG.resize(ndim);
52      prevX.resize(ndim);
53      direction.resize(ndim);
54  
55      stepSize = paramSet->getStepSize();
56 < }
56 >  }
57  
58 < int CGFamilyMinimizer::checkConvg(){
59 <  double fTol;
60 <  double relativeFTol;  // relative tolerance
61 <  double deltaF;
62 <  double gTol;
63 <  double relativeGTol;
64 <  double gnorm;
58 >  int CGFamilyMinimizer::checkConvg(){
59 >    RealType fTol;
60 >    RealType relativeFTol;  // relative tolerance
61 >    RealType deltaF;
62 >    RealType gTol;
63 >    RealType relativeGTol;
64 >    RealType gnorm;
65    
66  
67 <  // test function tolerance test
68 <  fTol =paramSet->getFTol();
69 <  relativeFTol = fTol * std::max(1.0,fabs(curF));  // relative tolerance
70 <  deltaF = prevF - curF;
67 >    // test function tolerance test
68 >    fTol =paramSet->getFTol();
69 >    relativeFTol = fTol * std::max(1.0,fabs(curF));  // relative tolerance
70 >    deltaF = prevF - curF;
71    
72 <  if (fabs(deltaF) <= relativeFTol) {
72 >    if (fabs(deltaF) <= relativeFTol) {
73  
74 <    if (bVerbose){
75 <      std::cout << "function value tolerance test passed" << std::endl;
76 <      std::cout << "ftol = " << fTol
77 <             << "\tdeltaf = " << deltaF<< std::endl;
74 >      if (bVerbose){
75 >        std::cout << "function value tolerance test passed" << std::endl;
76 >        std::cout << "ftol = " << fTol
77 >                  << "\tdeltaf = " << deltaF<< std::endl;
78 >      }
79 >      return CONVG_FTOL;
80      }
79 –    return CONVG_FTOL;
80 –  }
81    
82 < //gradient tolerance test
83 <  gTol = paramSet->getGTol();
84 <  relativeGTol = gTol * std::max(1.0,fabs(curF));
82 >    //gradient tolerance test
83 >    gTol = paramSet->getGTol();
84 >    relativeGTol = gTol * std::max(1.0,fabs(curF));
85  
86   #ifndef IS_MPI
87 <  gnorm = sqrt(dotProduct(curG, curG));
87 >    gnorm = sqrt(dotProduct(curG, curG));
88   #else
89 <  double localDP;
90 <  double globalDP;
89 >    RealType localDP;
90 >    RealType globalDP;
91  
92 <  localDP = dotProduct(curG, curG);
93 <  MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);  
94 <  gnorm  = sqrt(globalDP);
92 >    localDP = dotProduct(curG, curG);
93 >    MPI_Allreduce(&localDP, &globalDP, 1, MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);  
94 >    gnorm  = sqrt(globalDP);
95   #endif
96  
97 <  if (gnorm <= relativeGTol) {
97 >    if (gnorm <= relativeGTol) {
98        std::cout << "gradient tolerance test" << std::endl;
99        std::cout << "gnorm = " << gnorm
100 <             << "\trelativeGTol = " << relativeGTol<< std::endl;
101 <    return CONVG_GTOL;
102 <  }
100 >                << "\trelativeGTol = " << relativeGTol<< std::endl;
101 >      return CONVG_GTOL;
102 >    }
103    
104 <  //absolute gradient tolerance test
104 >    //absolute gradient tolerance test
105  
106 <  if (gnorm <= gTol) {
106 >    if (gnorm <= gTol) {
107        std::cout << "absolute gradient tolerance test" << std::endl;
108        std::cout << "gnorm = " << gnorm
109 <             << "\tgTol = " << gTol<< std::endl;
110 <    return CONVG_ABSGTOL;
109 >                << "\tgTol = " << gTol<< std::endl;
110 >      return CONVG_ABSGTOL;
111 >    }
112 >
113 >    // did not converge yet
114 >    return CONVG_UNCONVG;
115    }
116  
113 –  // did not converge yet
114 –  return CONVG_UNCONVG;
117   }
116 –
117 – }

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines