Gromacs
2020.5
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#include <gromacs/mdtypes/simulation_workload.h>
Describes work done on this domain that may change per-step.
This work description is based on the SimulationWorkload in the context of the current particle interactions assigned to this domain as well as other factors that may change during the lifetime of a domain.
Note that the contents of an object of this type is valid for 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. | |
bool | useGpuXBufferOps = false |
Whether coordinate buffer ops are done on the GPU this step. More... | |
bool | useGpuFBufferOps = false |
Whether force buffer ops are done on the GPU this step. | |
bool | useGpuPmeFReduction = false |
Whether PME forces are reduced with other contributions on the GPU this step. | |
bool gmx::StepWorkload::useGpuXBufferOps = false |
Whether coordinate buffer ops are done on the GPU this step.