src/minimizers/CGFamilyMinimizer.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#include <cmath>

#include "minimizers/CGFamilyMinimizer.hpp"
#include "primitives/Molecule.hpp"
#include "utils/Utility.hpp"

namespace OpenMD {

  CGFamilyMinimizer::CGFamilyMinimizer(SimInfo *info) : Minimizer(info){
    prevG.resize(ndim);
    prevX.resize(ndim);
    direction.resize(ndim);

    stepSize = paramSet->getStepSize();
  }

  int CGFamilyMinimizer::checkConvg(){
    RealType fTol;
    RealType relativeFTol;  // relative tolerance
    RealType deltaF;
    RealType gTol;
    RealType relativeGTol;
    RealType gnorm;
  

    // test function tolerance test
    fTol =paramSet->getFTol();
    relativeFTol = fTol * std::max(1.0,fabs(curF));  // relative tolerance
    deltaF = prevF - curF;
  
    if (fabs(deltaF) <= relativeFTol) {

      if (bVerbose){
        std::cout << "function value tolerance test passed" << std::endl;
        std::cout << "ftol = " << fTol
                  << "\tdeltaf = " << deltaF<< std::endl;
      }
      return CONVG_FTOL;
    }
  
    //gradient tolerance test
    gTol = paramSet->getGTol();
    relativeGTol = gTol * std::max(1.0,fabs(curF));

#ifndef IS_MPI
    gnorm = sqrt(dotProduct(curG, curG));
#else
    RealType localDP;
    RealType globalDP;

    localDP = dotProduct(curG, curG);
    MPI_Allreduce(&localDP, &globalDP, 1, MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);  
    gnorm  = sqrt(globalDP);
#endif

    if (gnorm <= relativeGTol) {
      std::cout << "gradient tolerance test" << std::endl;
      std::cout << "gnorm = " << gnorm
                << "\trelativeGTol = " << relativeGTol<< std::endl;
      return CONVG_GTOL;
    }
  
    //absolute gradient tolerance test

    if (gnorm <= gTol) {
      std::cout << "absolute gradient tolerance test" << std::endl;
      std::cout << "gnorm = " << gnorm
                << "\tgTol = " << gTol<< std::endl;
      return CONVG_ABSGTOL;
    }

    // did not converge yet
    return CONVG_UNCONVG;
  }

}
Revision:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File size:	3984 byte(s)
Log Message:	Creating busticated version of OpenMD
#	Content
1	/*
2	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	*
4	* The University of Notre Dame grants you ("Licensee") a
5	* non-exclusive, royalty free, license to use, modify and
6	* redistribute this software in source and binary code form, provided
7	* that the following conditions are met:
8	*
9	* 1. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
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.
16	*
17	* This software is provided "AS IS," without a warranty of any
18	* kind. All express or implied conditions, representations and
19	* warranties, including any implied warranty of merchantability,
20	* fitness for a particular purpose or non-infringement, are hereby
21	* excluded. The University of Notre Dame and its licensors shall not
22	* be liable for any damages suffered by licensee as a result of
23	* using, modifying or distributing the software or its
24	* derivatives. In no event will the University of Notre Dame or its
25	* licensors be liable for any lost revenue, profit or data, or for
26	* direct, indirect, special, consequential, incidental or punitive
27	* damages, however caused and regardless of the theory of liability,
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>
43
44	#include "minimizers/CGFamilyMinimizer.hpp"
45	#include "primitives/Molecule.hpp"
46	#include "utils/Utility.hpp"
47
48	namespace OpenMD {
49
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	}
57
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;
71
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;
78	}
79	return CONVG_FTOL;
80	}
81
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));
88	#else
89	RealType localDP;
90	RealType globalDP;
91
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) {
98	std::cout << "gradient tolerance test" << std::endl;
99	std::cout << "gnorm = " << gnorm
100	<< "\trelativeGTol = " << relativeGTol<< std::endl;
101	return CONVG_GTOL;
102	}
103
104	//absolute gradient tolerance test
105
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;
111	}
112
113	// did not converge yet
114	return CONVG_UNCONVG;
115	}
116
117	}