| 45 |
|
#include "utils/simError.h" |
| 46 |
|
#include "utils/PhysicalConstants.hpp" |
| 47 |
|
#include "utils/StringUtils.hpp" |
| 48 |
+ |
#ifdef IS_MPI |
| 49 |
+ |
#include <mpi.h> |
| 50 |
+ |
#endif |
| 51 |
+ |
|
| 52 |
|
namespace OpenMD { |
| 53 |
|
ZconstraintForceManager::ZconstraintForceManager(SimInfo* info): ForceManager(info), infiniteTime(1e31) { |
| 54 |
|
currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 244 |
|
currZconsTime_ = currSnapshot_->getTime(); |
| 245 |
|
} |
| 246 |
|
|
| 247 |
< |
void ZconstraintForceManager::calcForces(bool needPotential, bool needStress){ |
| 248 |
< |
ForceManager::calcForces(needPotential, needStress); |
| 247 |
> |
void ZconstraintForceManager::calcForces(){ |
| 248 |
> |
ForceManager::calcForces(); |
| 249 |
|
|
| 250 |
|
if (usingZconsGap_){ |
| 251 |
|
updateZPos(); |