Gromacs
2020-beta1
|
#include <gromacs/mdtypes/simulation_workload.h>
Data structure that describes work that can change per-step.
Note that the contents of an object of this type has a lifetime of a single step and it is expected to be set at the beginning each step.
The initial set of flags map the legacy force flags to boolean flags; these have the role of directing per-step compute tasks undertaken by a PP rank.
Public Attributes | |
bool | stateChanged = false |
Whether the state has changed, always set unless TPI is used. | |
bool | haveDynamicBox = false |
Whether the box might have changed. | |
bool | doNeighborSearch = false |
Whether neighbor searching needs to be done this step. | |
bool | computeVirial = false |
Whether virial needs to be computed this step. | |
bool | computeEnergy = false |
Whether energies need to be computed this step this step. | |
bool | computeForces = false |
Whether (any) forces need to be computed this step, not only energies. | |
bool | computeNonbondedForces = false |
Whether nonbonded forces need to be computed this step. | |
bool | computeListedForces = false |
Whether listed forces need to be computed this step. | |
bool | computeDhdl = false |
Whether this step DHDL needs to be computed. | |