src/minimizers/SDMinimizer.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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#include "minimizers/SDMinimizer.hpp"
#include "utils/Utility.hpp"
#ifdef IS_MPI
#include <mpi.h>
#endif


namespace OpenMD {
  SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
    direction.resize(ndim);
    stepSize = paramSet->getStepSize();
  }

  void SDMinimizer::init() {
    calcG();

    for(int i = 0; i < direction.size(); i++) {
      direction[i] = -curG[i];
    }
  }

  int SDMinimizer::step() {
    int lsStatus;

    prevF = curF;

    //optimize along the search direction and reset minimum point value
    lsStatus = doLineSearch(direction, stepSize);

    if (lsStatus < 0)
      return -1;
    else
      return 1;
  }

  void SDMinimizer::prepareStep() {
    for(int i = 0; i < direction.size(); i++) {
      direction[i] = -curG[i];
    }
  }

  int SDMinimizer::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;
    }

    return CONVG_UNCONVG;
  }

}
Revision:	1665
Committed:	Tue Nov 22 20:38:56 2011 UTC (13 years, 5 months ago) by gezelter
File size:	4445 byte(s)
Log Message:	updated copyright notices
#	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] 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
50	namespace OpenMD {
51	SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
52	direction.resize(ndim);
53	stepSize = paramSet->getStepSize();
54	}
55
56	void SDMinimizer::init() {
57	calcG();
58
59	for(int i = 0; i < direction.size(); i++) {
60	direction[i] = -curG[i];
61	}
62	}
63
64	int SDMinimizer::step() {
65	int lsStatus;
66
67	prevF = curF;
68
69	//optimize along the search direction and reset minimum point value
70	lsStatus = doLineSearch(direction, stepSize);
71
72	if (lsStatus < 0)
73	return -1;
74	else
75	return 1;
76	}
77
78	void SDMinimizer::prepareStep() {
79	for(int i = 0; i < direction.size(); i++) {
80	direction[i] = -curG[i];
81	}
82	}
83
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
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	}
102
103	return CONVG_FTOL;
104	}
105
106	//gradient tolerance test
107	gTol = paramSet->getGTol();
108	relativeGTol = gTol * std::max(1.0, fabs(curF));
109
110	#ifndef IS_MPI
111
112	gnorm = sqrt(dotProduct(curG, curG));
113
114	#else
115
116	RealType localDP;
117	RealType globalDP;
118
119	localDP = dotProduct(curG, curG);
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;
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;
138	}
139
140	return CONVG_UNCONVG;
141	}
142
143	}