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root/OpenMD/branches/development/src/minimizers/SDMinimizer.cpp

Comparing:
trunk/src/minimizers/SDMinimizer.cpp (file contents), Revision 2 by gezelter, Fri Sep 24 04:16:43 2004 UTC vs.
branches/development/src/minimizers/SDMinimizer.cpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

#	Line 1 | Line 1
1	<	#include "OOPSEMinimizer.hpp"
2	<	#include "Utility.hpp"
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
4	–	SDMinimizer::SDMinimizer(SimInfo *theInfo, ForceFields* the_ff ,
5	–	MinimizerParameterSet * param)
6	–	:OOPSEMinimizer(theInfo, the_ff, param){
49
50	<	direction.resize(ndim);
51	<	stepSize = paramSet->getStepSize();
52	<	}
50	>	namespace OpenMD {
51	>	SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
52	>	direction.resize(ndim);
53	>	stepSize = paramSet->getStepSize();
54	>	}
55
56	<	void SDMinimizer::init(){
56	>	void SDMinimizer::init() {
57	>	calcG();
58
59	<	calcG();
60	<
61	<	for(int i = 0; i < direction.size(); i++){
62	<	direction[i] = -curG[i];
18	<	}
19	<	}
59	>	for(int i = 0; i < direction.size(); i++) {
60	>	direction[i] = -curG[i];
61	>	}
62	>	}
63
64	<	int SDMinimizer::step(){
65	<	int lsStatus;
23	<
24	<	prevF = curF;
25	<
26	<	//optimize along the search direction and reset minimum point value
27	<	lsStatus = doLineSearch(direction, stepSize);
64	>	int SDMinimizer::step() {
65	>	int lsStatus;
66
67	<	if (lsStatus < 0)
30	<	return -1;
31	<	else
32	<	return 1;
33	<	}
67	>	prevF = curF;
68
69	<	void SDMinimizer::prepareStep(){
70	<
37	<	for(int i = 0; i < direction.size(); i++){
38	<	direction[i] = -curG[i];
39	<	}
40	<	}
41	<	int SDMinimizer::checkConvg(){
42	<	double fTol;
43	<	double relativeFTol;  // relative tolerance
44	<	double deltaF;
45	<	double gTol;
46	<	double relativeGTol;
47	<	double gnorm;
48	<
69	>	//optimize along the search direction and reset minimum point value
70	>	lsStatus = doLineSearch(direction, stepSize);
71
72	<	// test function tolerance test
73	<	fTol =paramSet->getFTol();
74	<	relativeFTol = fTol * std::max(1.0,fabs(curF));  // relative tolerance
75	<	deltaF = prevF - curF;
76	<
55	<	if (fabs(deltaF) <= relativeFTol) {
72	>	if (lsStatus < 0)
73	>	return -1;
74	>	else
75	>	return 1;
76	>	}
77
78	<	if (bVerbose){
79	<	cout << "function value tolerance test passed" << endl;
80	<	cout << "ftol = " << fTol
60	<	<< "\tdeltaf = " << deltaF<< endl;
78	>	void SDMinimizer::prepareStep() {
79	>	for(int i = 0; i < direction.size(); i++) {
80	>	direction[i] = -curG[i];
81		}
62	–	return CONVG_FTOL;
82		}
64	–
65	–	//gradient tolerance test
66	–	gTol = paramSet->getGTol();
67	–	relativeGTol = gTol * std::max(1.0,fabs(curF));
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	<	gnorm = sqrt(dotProduct(curG, curG));
111	>
112	>	gnorm = sqrt(dotProduct(curG, curG));
113	>
114		#else
72	–	double localDP;
73	–	double globalDP;
115
116	<	localDP = dotProduct(curG, curG);
117	<	MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
118	<	gnorm  = sqrt(globalDP);
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	<	cout << "gradient tolerance test" << endl;
127	<	cout << "gnorm = " << gnorm
128	<	<< "\trelativeGTol = " << relativeGTol<< endl;
129	<	return CONVG_GTOL;
130	<	}
86	<
87	<	//absolute gradient tolerance test
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	<	if (gnorm <= gTol) {
133	<	cout << "absolute gradient tolerance test" << endl;
134	<	cout << "gnorm = " << gnorm
135	<	<< "\tgTol = " << gTol<< endl;
136	<	return CONVG_ABSGTOL;
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
96	–	return CONVG_UNCONVG;
143		}
98	–

Comparing:
trunk/src/minimizers/SDMinimizer.cpp (property svn:keywords), Revision 2 by gezelter, Fri Sep 24 04:16:43 2004 UTC vs.
branches/development/src/minimizers/SDMinimizer.cpp (property svn:keywords), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

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