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/* |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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#include <cmath> |
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#include "minimizers/CGFamilyMinimizer.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "utils/Utility.hpp" |
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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif |
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|
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namespace oopse { |
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namespace OpenMD { |
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|
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CGFamilyMinimizer::CGFamilyMinimizer(SimInfo *info) : Minimizer(info){ |
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CGFamilyMinimizer::CGFamilyMinimizer(SimInfo *info) : Minimizer(info){ |
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prevG.resize(ndim); |
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prevX.resize(ndim); |
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direction.resize(ndim); |
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|
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stepSize = paramSet->getStepSize(); |
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} |
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} |
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int CGFamilyMinimizer::checkConvg(){ |
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double fTol; |
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double relativeFTol; // relative tolerance |
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double deltaF; |
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double gTol; |
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double relativeGTol; |
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double gnorm; |
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|
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int CGFamilyMinimizer::checkConvg(){ |
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RealType fTol; |
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RealType relativeFTol; // relative tolerance |
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RealType deltaF; |
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RealType gTol; |
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RealType relativeGTol; |
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RealType gnorm; |
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|
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// test function tolerance test |
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fTol =paramSet->getFTol(); |
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relativeFTol = fTol * std::max(1.0,fabs(curF)); // relative tolerance |
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deltaF = prevF - curF; |
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// test function tolerance test |
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fTol =paramSet->getFTol(); |
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|
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relativeFTol = fTol * std::max(RealType(1.0), fabs(curF)); // relative tolerance |
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|
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deltaF = prevF - curF; |
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|
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if (fabs(deltaF) <= relativeFTol) { |
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if (fabs(deltaF) <= relativeFTol) { |
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|
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if (bVerbose){ |
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std::cout << "function value tolerance test passed" << std::endl; |
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std::cout << "ftol = " << fTol |
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<< "\tdeltaf = " << deltaF<< std::endl; |
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if (bVerbose){ |
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std::cout << "function value tolerance test passed" << std::endl; |
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std::cout << "ftol = " << fTol |
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<< "\tdeltaf = " << deltaF<< std::endl; |
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} |
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return CONVG_FTOL; |
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} |
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return CONVG_FTOL; |
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} |
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//gradient tolerance test |
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gTol = paramSet->getGTol(); |
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relativeGTol = gTol * std::max(1.0,fabs(curF)); |
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//gradient tolerance test |
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gTol = paramSet->getGTol(); |
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relativeGTol = gTol * std::max(RealType(1.0), fabs(curF)); |
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#ifndef IS_MPI |
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gnorm = sqrt(dotProduct(curG, curG)); |
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gnorm = sqrt(dotProduct(curG, curG)); |
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#else |
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double localDP; |
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double globalDP; |
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RealType localDP; |
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RealType globalDP; |
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|
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localDP = dotProduct(curG, curG); |
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MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
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gnorm = sqrt(globalDP); |
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localDP = dotProduct(curG, curG); |
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MPI_Allreduce(&localDP, &globalDP, 1, MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD); |
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gnorm = sqrt(globalDP); |
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#endif |
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if (gnorm <= relativeGTol) { |
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if (gnorm <= relativeGTol) { |
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std::cout << "gradient tolerance test" << std::endl; |
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std::cout << "gnorm = " << gnorm |
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<< "\trelativeGTol = " << relativeGTol<< std::endl; |
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return CONVG_GTOL; |
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} |
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<< "\trelativeGTol = " << relativeGTol<< std::endl; |
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return CONVG_GTOL; |
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} |
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//absolute gradient tolerance test |
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//absolute gradient tolerance test |
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if (gnorm <= gTol) { |
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if (gnorm <= gTol) { |
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std::cout << "absolute gradient tolerance test" << std::endl; |
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std::cout << "gnorm = " << gnorm |
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<< "\tgTol = " << gTol<< std::endl; |
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return CONVG_ABSGTOL; |
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<< "\tgTol = " << gTol<< std::endl; |
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return CONVG_ABSGTOL; |
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} |
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|
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// did not converge yet |
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return CONVG_UNCONVG; |
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} |
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// did not converge yet |
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return CONVG_UNCONVG; |
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} |
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|
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} |
