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Comparing trunk/src/minimizers/SDMinimizer.cpp (file contents):
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 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 "minimizers/SDMinimizer.hpp"
43		#include "utils/Utility.hpp"
44
45	<	namespace oopse {
46	<	SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
45	>	namespace OpenMD {
46	>	SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
47		direction.resize(ndim);
48		stepSize = paramSet->getStepSize();
49	<	}
49	>	}
50
51	<	void SDMinimizer::init() {
51	>	void SDMinimizer::init() {
52		calcG();
53
54		for(int i = 0; i < direction.size(); i++) {
55	<	direction[i] = -curG[i];
55	>	direction[i] = -curG[i];
56		}
57	<	}
57	>	}
58
59	<	int SDMinimizer::step() {
60	<	int lsStatus;
59	>	int SDMinimizer::step() {
60	>	int lsStatus;
61
62		prevF = curF;
63
#	Line 65 | Line 65 | int SDMinimizer::step() {
65		lsStatus = doLineSearch(direction, stepSize);
66
67		if (lsStatus < 0)
68	<	return -1;
68	>	return -1;
69		else
70	<	return 1;
71	<	}
70	>	return 1;
71	>	}
72
73	<	void SDMinimizer::prepareStep() {
73	>	void SDMinimizer::prepareStep() {
74		for(int i = 0; i < direction.size(); i++) {
75	<	direction[i] = -curG[i];
75	>	direction[i] = -curG[i];
76		}
77	<	}
77	>	}
78
79	<	int SDMinimizer::checkConvg() {
80	<	double fTol;
81	<	double relativeFTol; // relative tolerance
82	<	double deltaF;
83	<	double gTol;
84	<	double relativeGTol;
85	<	double gnorm;
79	>	int SDMinimizer::checkConvg() {
80	>	RealType fTol;
81	>	RealType relativeFTol; // relative tolerance
82	>	RealType deltaF;
83	>	RealType gTol;
84	>	RealType relativeGTol;
85	>	RealType gnorm;
86
87		// test function tolerance test
88		fTol = paramSet->getFTol();
#	Line 90 | Line 90 | int SDMinimizer::checkConvg() {
90		deltaF = prevF - curF;
91
92		if (fabs(deltaF) <= relativeFTol) {
93	<	if (bVerbose) {
94	<	std::cout << "function value tolerance test passed" << std::endl;
95	<	std::cout << "ftol = " << fTol << "\tdeltaf = " << deltaF << std::endl;
96	<	}
93	>	if (bVerbose) {
94	>	std::cout << "function value tolerance test passed" << std::endl;
95	>	std::cout << "ftol = " << fTol << "\tdeltaf = " << deltaF << std::endl;
96	>	}
97
98	<	return CONVG_FTOL;
98	>	return CONVG_FTOL;
99		}
100
101		//gradient tolerance test
#	Line 108 | Line 108 | int SDMinimizer::checkConvg() {
108
109		#else
110
111	<	double localDP;
112	<	double globalDP;
111	>	RealType localDP;
112	>	RealType globalDP;
113
114		localDP = dotProduct(curG, curG);
115	<	MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
115	>	MPI_Allreduce(&localDP, &globalDP, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
116		gnorm = sqrt(globalDP);
117
118		#endif
119
120		if (gnorm <= relativeGTol) {
121	<	std::cout << "gradient tolerance test" << std::endl;
122	<	std::cout << "gnorm = " << gnorm << "\trelativeGTol = " << relativeGTol
123	<	<< std::endl;
124	<	return CONVG_GTOL;
121	>	std::cout << "gradient tolerance test" << std::endl;
122	>	std::cout << "gnorm = " << gnorm << "\trelativeGTol = " << relativeGTol
123	>	<< std::endl;
124	>	return CONVG_GTOL;
125		}
126
127		//absolute gradient tolerance test
128
129		if (gnorm <= gTol) {
130	<	std::cout << "absolute gradient tolerance test" << std::endl;
131	<	std::cout << "gnorm = " << gnorm << "\tgTol = " << gTol << std::endl;
132	<	return CONVG_ABSGTOL;
130	>	std::cout << "absolute gradient tolerance test" << std::endl;
131	>	std::cout << "gnorm = " << gnorm << "\tgTol = " << gTol << std::endl;
132	>	return CONVG_ABSGTOL;
133		}
134
135		return CONVG_UNCONVG;
136	<	}
136	>	}
137
138		}

Comparing trunk/src/minimizers/SDMinimizer.cpp (property svn:keywords):
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

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