| 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. |
| 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/PRCG.hpp" |
| 43 |
< |
namespace oopse { |
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> |
namespace OpenMD { |
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|
|
| 45 |
|
void PRCGMinimizer::init(){ |
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|
|
| 69 |
|
} |
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|
|
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|
void PRCGMinimizer::prepareStep(){ |
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< |
std::vector<double> deltaGrad; |
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< |
double beta; |
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> |
std::vector<RealType> deltaGrad; |
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> |
RealType beta; |
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|
size_t i; |
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|
|
| 76 |
|
deltaGrad.resize(ndim); |
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|
#ifndef IS_MPI |
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|
beta = dotProduct(deltaGrad, curG) / dotProduct(prevG, prevG); |
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|
#else |
| 86 |
< |
double localDP1; |
| 87 |
< |
double localDP2; |
| 88 |
< |
double globalDP1; |
| 89 |
< |
double globalDP2; |
| 86 |
> |
RealType localDP1; |
| 87 |
> |
RealType localDP2; |
| 88 |
> |
RealType globalDP1; |
| 89 |
> |
RealType globalDP2; |
| 90 |
|
|
| 91 |
|
localDP1 = dotProduct(deltaGrad, curG); |
| 92 |
|
localDP2 = dotProduct(prevG, prevG); |
| 93 |
|
|
| 94 |
< |
MPI_Allreduce(&localDP1, &globalDP1, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
| 95 |
< |
MPI_Allreduce(&localDP2, &globalDP2, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
| 94 |
> |
MPI_Allreduce(&localDP1, &globalDP1, 1, MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD); |
| 95 |
> |
MPI_Allreduce(&localDP2, &globalDP2, 1, MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD); |
| 96 |
|
|
| 97 |
|
beta = globalDP1 / globalDP2; |
| 98 |
|
#endif |
