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"
#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:	1627
Committed:	Tue Sep 13 22:05:04 2011 UTC (13 years, 7 months ago) by gezelter
File size:	4379 byte(s)
Log Message:	Splitting out ifstrstream into a header and an implementation. This means that much of the code that depends on it can be compiled only once and the parallel I/O is concentrated into a few files. To do this, a number of files that relied on basic_ifstrstream to load the mpi header had to be modified to manage their own headers.
#	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	1627	#ifdef IS_MPI
45			#include <mpi.h>
46			#endif
47	gezelter	2
48	gezelter	1627
49	gezelter	1390	namespace OpenMD {
50	gezelter	507	SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
51	gezelter	246	direction.resize(ndim);
52			stepSize = paramSet->getStepSize();
53	gezelter	507	}
54	gezelter	2
55	gezelter	507	void SDMinimizer::init() {
56	gezelter	246	calcG();
57
58			for(int i = 0; i < direction.size(); i++) {
59	gezelter	507	direction[i] = -curG[i];
60	gezelter	246	}
61	gezelter	507	}
62	gezelter	2
63	gezelter	507	int SDMinimizer::step() {
64			int lsStatus;
65	gezelter	2
66	gezelter	246	prevF = curF;
67	gezelter	2
68	gezelter	246	//optimize along the search direction and reset minimum point value
69	gezelter	2	lsStatus = doLineSearch(direction, stepSize);
70
71	gezelter	246	if (lsStatus < 0)
72	gezelter	507	return -1;
73	gezelter	246	else
74	gezelter	507	return 1;
75			}
76	gezelter	2
77	gezelter	507	void SDMinimizer::prepareStep() {
78	gezelter	246	for(int i = 0; i < direction.size(); i++) {
79	gezelter	507	direction[i] = -curG[i];
80	gezelter	246	}
81	gezelter	507	}
82	gezelter	246
83	gezelter	507	int SDMinimizer::checkConvg() {
84	tim	963	RealType fTol;
85			RealType relativeFTol; // relative tolerance
86			RealType deltaF;
87			RealType gTol;
88			RealType relativeGTol;
89			RealType gnorm;
90	gezelter	2
91	gezelter	246	// test function tolerance test
92			fTol = paramSet->getFTol();
93			relativeFTol = fTol * std::max(1.0, fabs(curF)); // relative tolerance
94			deltaF = prevF - curF;
95	gezelter	2
96	gezelter	246	if (fabs(deltaF) <= relativeFTol) {
97	gezelter	507	if (bVerbose) {
98			std::cout << "function value tolerance test passed" << std::endl;
99			std::cout << "ftol = " << fTol << "\tdeltaf = " << deltaF << std::endl;
100			}
101	gezelter	246
102	gezelter	507	return CONVG_FTOL;
103	gezelter	2	}
104
105	gezelter	246	//gradient tolerance test
106			gTol = paramSet->getGTol();
107			relativeGTol = gTol * std::max(1.0, fabs(curF));
108
109	gezelter	2	#ifndef IS_MPI
110	gezelter	246
111			gnorm = sqrt(dotProduct(curG, curG));
112
113	gezelter	2	#else
114	gezelter	246
115	tim	963	RealType localDP;
116			RealType globalDP;
117	gezelter	2
118	gezelter	246	localDP = dotProduct(curG, curG);
119	tim	963	MPI_Allreduce(&localDP, &globalDP, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
120	gezelter	246	gnorm = sqrt(globalDP);
121
122	gezelter	2	#endif
123
124	gezelter	246	if (gnorm <= relativeGTol) {
125	gezelter	507	std::cout << "gradient tolerance test" << std::endl;
126			std::cout << "gnorm = " << gnorm << "\trelativeGTol = " << relativeGTol
127			<< std::endl;
128			return CONVG_GTOL;
129	gezelter	246	}
130	gezelter	2
131	gezelter	246	//absolute gradient tolerance test
132	gezelter	2
133	gezelter	246	if (gnorm <= gTol) {
134	gezelter	507	std::cout << "absolute gradient tolerance test" << std::endl;
135			std::cout << "gnorm = " << gnorm << "\tgTol = " << gTol << std::endl;
136			return CONVG_ABSGTOL;
137	gezelter	246	}
138
139			return CONVG_UNCONVG;
140	gezelter	507	}
141	gezelter	2
142	gezelter	246	}