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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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* |
| 9 |
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* 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 |
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* 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 |
< |
* |
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< |
* 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 |
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* notice, this list of conditions and the following disclaimer in the |
| 14 |
|
* documentation and/or other materials provided with the |
| 15 |
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* distribution. |
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* arising out of the use of or inability to use software, even if the |
| 29 |
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* University of Notre Dame has been advised of the possibility of |
| 30 |
|
* such damages. |
| 31 |
+ |
* |
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+ |
* 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). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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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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prevG.resize(ndim); |
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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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> |
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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> |
|
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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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|
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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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> |
relativeGTol = gTol * std::max(RealType(1.0), fabs(curF)); |
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|
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#ifndef IS_MPI |
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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); |
| 98 |
> |
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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|
