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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
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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] Vardeman & Gezelter, in progress (2009). |
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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*/ |
42 |
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|
43 |
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#include "minimizers/SDMinimizer.hpp" |
44 |
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#include "utils/Utility.hpp" |
45 |
+ |
#ifdef IS_MPI |
46 |
+ |
#include <mpi.h> |
47 |
+ |
#endif |
48 |
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|
49 |
+ |
|
50 |
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namespace OpenMD { |
51 |
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SDMinimizer::SDMinimizer(SimInfo* info) : Minimizer(info) { |
52 |
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direction.resize(ndim); |