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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 1627 by gezelter, Tue Sep 13 22:05:04 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]  Vardeman & Gezelter, in progress (2009).
40	>	*/
41	>
42	>	#include "minimizers/SDMinimizer.hpp"
43	>	#include "utils/Utility.hpp"
44	>	#ifdef IS_MPI
45	>	#include <mpi.h>
46	>	#endif
47
4	–	SDMinimizer::SDMinimizer(SimInfo *theInfo, ForceFields* the_ff ,
5	–	MinimizerParameterSet * param)
6	–	:OOPSEMinimizer(theInfo, the_ff, param){
48
49	<	direction.resize(ndim);
50	<	stepSize = paramSet->getStepSize();
51	<	}
49	>	namespace OpenMD {
50	>	SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) {
51	>	direction.resize(ndim);
52	>	stepSize = paramSet->getStepSize();
53	>	}
54
55	<	void SDMinimizer::init(){
55	>	void SDMinimizer::init() {
56	>	calcG();
57
58	<	calcG();
59	<
60	<	for(int i = 0; i < direction.size(); i++){
61	<	direction[i] = -curG[i];
18	<	}
19	<	}
58	>	for(int i = 0; i < direction.size(); i++) {
59	>	direction[i] = -curG[i];
60	>	}
61	>	}
62
63	<	int SDMinimizer::step(){
64	<	int lsStatus;
23	<
24	<	prevF = curF;
25	<
26	<	//optimize along the search direction and reset minimum point value
27	<	lsStatus = doLineSearch(direction, stepSize);
63	>	int SDMinimizer::step() {
64	>	int lsStatus;
65
66	<	if (lsStatus < 0)
30	<	return -1;
31	<	else
32	<	return 1;
33	<	}
66	>	prevF = curF;
67
68	<	void SDMinimizer::prepareStep(){
69	<
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	<
68	>	//optimize along the search direction and reset minimum point value
69	>	lsStatus = doLineSearch(direction, stepSize);
70
71	<	// test function tolerance test
72	<	fTol =paramSet->getFTol();
73	<	relativeFTol = fTol * std::max(1.0,fabs(curF));  // relative tolerance
74	<	deltaF = prevF - curF;
75	<
55	<	if (fabs(deltaF) <= relativeFTol) {
71	>	if (lsStatus < 0)
72	>	return -1;
73	>	else
74	>	return 1;
75	>	}
76
77	<	if (bVerbose){
78	<	cout << "function value tolerance test passed" << endl;
79	<	cout << "ftol = " << fTol
60	<	<< "\tdeltaf = " << deltaF<< endl;
77	>	void SDMinimizer::prepareStep() {
78	>	for(int i = 0; i < direction.size(); i++) {
79	>	direction[i] = -curG[i];
80		}
62	–	return CONVG_FTOL;
81		}
64	–
65	–	//gradient tolerance test
66	–	gTol = paramSet->getGTol();
67	–	relativeGTol = gTol * std::max(1.0,fabs(curF));
82
83	+	int SDMinimizer::checkConvg() {
84	+	RealType fTol;
85	+	RealType relativeFTol; // relative tolerance
86	+	RealType deltaF;
87	+	RealType gTol;
88	+	RealType relativeGTol;
89	+	RealType gnorm;
90	+
91	+	// test function tolerance test
92	+	fTol = paramSet->getFTol();
93	+	relativeFTol = fTol * std::max(1.0, fabs(curF)); // relative tolerance
94	+	deltaF = prevF - curF;
95	+
96	+	if (fabs(deltaF) <= relativeFTol) {
97	+	if (bVerbose) {
98	+	std::cout << "function value tolerance test passed" << std::endl;
99	+	std::cout << "ftol = " << fTol << "\tdeltaf = " << deltaF << std::endl;
100	+	}
101	+
102	+	return CONVG_FTOL;
103	+	}
104	+
105	+	//gradient tolerance test
106	+	gTol = paramSet->getGTol();
107	+	relativeGTol = gTol * std::max(1.0, fabs(curF));
108	+
109		#ifndef IS_MPI
110	<	gnorm = sqrt(dotProduct(curG, curG));
110	>
111	>	gnorm = sqrt(dotProduct(curG, curG));
112	>
113		#else
72	–	double localDP;
73	–	double globalDP;
114
115	<	localDP = dotProduct(curG, curG);
116	<	MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
117	<	gnorm  = sqrt(globalDP);
115	>	RealType localDP;
116	>	RealType globalDP;
117	>
118	>	localDP = dotProduct(curG, curG);
119	>	MPI_Allreduce(&localDP, &globalDP, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
120	>	gnorm = sqrt(globalDP);
121	>
122		#endif
123
124	<	if (gnorm <= relativeGTol) {
125	<	cout << "gradient tolerance test" << endl;
126	<	cout << "gnorm = " << gnorm
127	<	<< "\trelativeGTol = " << relativeGTol<< endl;
128	<	return CONVG_GTOL;
129	<	}
86	<
87	<	//absolute gradient tolerance test
124	>	if (gnorm <= relativeGTol) {
125	>	std::cout << "gradient tolerance test" << std::endl;
126	>	std::cout << "gnorm = " << gnorm << "\trelativeGTol = " << relativeGTol
127	>	<< std::endl;
128	>	return CONVG_GTOL;
129	>	}
130
131	<	if (gnorm <= gTol) {
132	<	cout << "absolute gradient tolerance test" << endl;
133	<	cout << "gnorm = " << gnorm
134	<	<< "\tgTol = " << gTol<< endl;
135	<	return CONVG_ABSGTOL;
131	>	//absolute gradient tolerance test
132	>
133	>	if (gnorm <= gTol) {
134	>	std::cout << "absolute gradient tolerance test" << std::endl;
135	>	std::cout << "gnorm = " << gnorm << "\tgTol = " << gTol << std::endl;
136	>	return CONVG_ABSGTOL;
137	>	}
138	>
139	>	return CONVG_UNCONVG;
140		}
141
96	–	return CONVG_UNCONVG;
142		}
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 1627 by gezelter, Tue Sep 13 22:05:04 2011 UTC

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