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]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#include "minimizers/SDMinimizer.hpp"
#include "utils/Utility.hpp"

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:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File size:	4340 byte(s)
Log Message:	Creating busticated version of OpenMD
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* 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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* 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	gezelter	1390	*
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	gezelter	246	*/
41
42			#include "minimizers/SDMinimizer.hpp"
43	tim	3	#include "utils/Utility.hpp"
44	gezelter	2
45	gezelter	1390	namespace OpenMD {
46	gezelter	507	SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
47	gezelter	246	direction.resize(ndim);
48			stepSize = paramSet->getStepSize();
49	gezelter	507	}
50	gezelter	2
51	gezelter	507	void SDMinimizer::init() {
52	gezelter	246	calcG();
53
54			for(int i = 0; i < direction.size(); i++) {
55	gezelter	507	direction[i] = -curG[i];
56	gezelter	246	}
57	gezelter	507	}
58	gezelter	2
59	gezelter	507	int SDMinimizer::step() {
60			int lsStatus;
61	gezelter	2
62	gezelter	246	prevF = curF;
63	gezelter	2
64	gezelter	246	//optimize along the search direction and reset minimum point value
65	gezelter	2	lsStatus = doLineSearch(direction, stepSize);
66
67	gezelter	246	if (lsStatus < 0)
68	gezelter	507	return -1;
69	gezelter	246	else
70	gezelter	507	return 1;
71			}
72	gezelter	2
73	gezelter	507	void SDMinimizer::prepareStep() {
74	gezelter	246	for(int i = 0; i < direction.size(); i++) {
75	gezelter	507	direction[i] = -curG[i];
76	gezelter	246	}
77	gezelter	507	}
78	gezelter	246
79	gezelter	507	int SDMinimizer::checkConvg() {
80	tim	963	RealType fTol;
81			RealType relativeFTol; // relative tolerance
82			RealType deltaF;
83			RealType gTol;
84			RealType relativeGTol;
85			RealType gnorm;
86	gezelter	2
87	gezelter	246	// test function tolerance test
88			fTol = paramSet->getFTol();
89			relativeFTol = fTol * std::max(1.0, fabs(curF)); // relative tolerance
90			deltaF = prevF - curF;
91	gezelter	2
92	gezelter	246	if (fabs(deltaF) <= relativeFTol) {
93	gezelter	507	if (bVerbose) {
94			std::cout << "function value tolerance test passed" << std::endl;
95			std::cout << "ftol = " << fTol << "\tdeltaf = " << deltaF << std::endl;
96			}
97	gezelter	246
98	gezelter	507	return CONVG_FTOL;
99	gezelter	2	}
100
101	gezelter	246	//gradient tolerance test
102			gTol = paramSet->getGTol();
103			relativeGTol = gTol * std::max(1.0, fabs(curF));
104
105	gezelter	2	#ifndef IS_MPI
106	gezelter	246
107			gnorm = sqrt(dotProduct(curG, curG));
108
109	gezelter	2	#else
110	gezelter	246
111	tim	963	RealType localDP;
112			RealType globalDP;
113	gezelter	2
114	gezelter	246	localDP = dotProduct(curG, curG);
115	tim	963	MPI_Allreduce(&localDP, &globalDP, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
116	gezelter	246	gnorm = sqrt(globalDP);
117
118	gezelter	2	#endif
119
120	gezelter	246	if (gnorm <= relativeGTol) {
121	gezelter	507	std::cout << "gradient tolerance test" << std::endl;
122			std::cout << "gnorm = " << gnorm << "\trelativeGTol = " << relativeGTol
123			<< std::endl;
124			return CONVG_GTOL;
125	gezelter	246	}
126	gezelter	2
127	gezelter	246	//absolute gradient tolerance test
128	gezelter	2
129	gezelter	246	if (gnorm <= gTol) {
130	gezelter	507	std::cout << "absolute gradient tolerance test" << std::endl;
131			std::cout << "gnorm = " << gnorm << "\tgTol = " << gTol << std::endl;
132			return CONVG_ABSGTOL;
133	gezelter	246	}
134
135			return CONVG_UNCONVG;
136	gezelter	507	}
137	gezelter	2
138	gezelter	246	}