| 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). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
+ |
#ifdef IS_MPI |
| 44 |
+ |
#include <mpi.h> |
| 45 |
+ |
#endif |
| 46 |
|
#include <cmath> |
| 47 |
|
#include "constraints/ZconstraintForceManager.hpp" |
| 48 |
|
#include "integrators/Integrator.hpp" |
| 49 |
|
#include "utils/simError.h" |
| 50 |
|
#include "utils/PhysicalConstants.hpp" |
| 51 |
|
#include "utils/StringUtils.hpp" |
| 49 |
– |
#ifdef IS_MPI |
| 50 |
– |
#include <mpi.h> |
| 51 |
– |
#endif |
| 52 |
|
|
| 53 |
|
namespace OpenMD { |
| 54 |
|
ZconstraintForceManager::ZconstraintForceManager(SimInfo* info): ForceManager(info), infiniteTime(1e31) { |
