*/
class StepWorkload
{
- public:
- //! Whether the state has changed, always set unless TPI is used.
- bool stateChanged = false;
- //! Whether the box might have changed
- bool haveDynamicBox = false;
- //! Whether neighbor searching needs to be done this step
- bool doNeighborSearch = false;
- //! Whether virial needs to be computed this step
- bool computeVirial = false;
- //! Whether energies need to be computed this step this step
- bool computeEnergy = false;
- //! Whether (any) forces need to be computed this step, not only energies
- bool computeForces = false;
- //! Whether nonbonded forces need to be computed this step
- bool computeNonbondedForces = false;
- //! Whether listed forces need to be computed this step
- bool computeListedForces = false;
- //! Whether this step DHDL needs to be computed
- bool computeDhdl = false;
- /*! \brief Whether coordinate buffer ops are done on the GPU this step
- * \note This technically belongs to DomainLifetimeWorkload but due
- * to needing the flag before DomainLifetimeWorkload is built we keep
- * it here for now.
- */
- bool useGpuXBufferOps = false;
- //! Whether force buffer ops are done on the GPU this step
- bool useGpuFBufferOps = false;
- //! Whether PME forces are reduced with other contributions on the GPU this step
- bool useGpuPmeFReduction = false; // TODO: add this flag to the internal PME GPU data structures too
+public:
+ //! Whether the state has changed, always set unless TPI is used.
+ bool stateChanged = false;
+ //! Whether the box might have changed
+ bool haveDynamicBox = false;
+ //! Whether neighbor searching needs to be done this step
+ bool doNeighborSearch = false;
+ //! Whether virial needs to be computed this step
+ bool computeVirial = false;
+ //! Whether energies need to be computed this step this step
+ bool computeEnergy = false;
+ //! Whether (any) forces need to be computed this step, not only energies
+ bool computeForces = false;
+ //! Whether nonbonded forces need to be computed this step
+ bool computeNonbondedForces = false;
+ //! Whether listed forces need to be computed this step
+ bool computeListedForces = false;
+ //! Whether this step DHDL needs to be computed
+ bool computeDhdl = false;
+ /*! \brief Whether coordinate buffer ops are done on the GPU this step
+ * \note This technically belongs to DomainLifetimeWorkload but due
+ * to needing the flag before DomainLifetimeWorkload is built we keep
+ * it here for now.
+ */
+ bool useGpuXBufferOps = false;
+ //! Whether force buffer ops are done on the GPU this step
+ bool useGpuFBufferOps = false;
+ //! Whether PME forces are reduced with other contributions on the GPU this step
+ bool useGpuPmeFReduction = false; // TODO: add this flag to the internal PME GPU data structures too
};
/*! \libinternal
*/
class DomainLifetimeWorkload
{
- public:
- //! Whether the current nstlist step-range has bonded work to run on a GPU.
- bool haveGpuBondedWork = false;
- //! Whether the current nstlist step-range has bonded work to run on he CPU.
- bool haveCpuBondedWork = false;
- //! Whether the current nstlist step-range has restraints work to run on he CPU.
- bool haveRestraintsWork = false;
- //! Whether the current nstlist step-range has listed forces work to run on he CPU.
- // Note: currently this is haveCpuBondedWork | haveRestraintsWork
- bool haveCpuListedForceWork = false;
- //! Whether the current nstlist step-range has special forces on the CPU.
- bool haveSpecialForces = false;
- //! Whether there are currently any local forces to be computed on the CPU
- bool haveCpuLocalForceWork = false;
+public:
+ //! Whether the current nstlist step-range has bonded work to run on a GPU.
+ bool haveGpuBondedWork = false;
+ //! Whether the current nstlist step-range has bonded work to run on he CPU.
+ bool haveCpuBondedWork = false;
+ //! Whether the current nstlist step-range has restraints work to run on he CPU.
+ bool haveRestraintsWork = false;
+ //! Whether the current nstlist step-range has listed forces work to run on he CPU.
+ // Note: currently this is haveCpuBondedWork | haveRestraintsWork
+ bool haveCpuListedForceWork = false;
+ //! Whether the current nstlist step-range has special forces on the CPU.
+ bool haveSpecialForces = false;
+ //! Whether there are currently any local forces to be computed on the CPU
+ bool haveCpuLocalForceWork = false;
- //! Whether the current nstlist step-range Free energy work on the CPU.
- bool haveFreeEnergyWork = false;
+ //! Whether the current nstlist step-range Free energy work on the CPU.
+ bool haveFreeEnergyWork = false;
};
/*! \libinternal
*/
class SimulationWorkload
{
- public:
- //! If we have calculation of short range nonbondeds on CPU
- bool useCpuNonbonded = false;
- //! If we have calculation of short range nonbondeds on GPU
- bool useGpuNonbonded = false;
- //! If we have calculation of long range PME in GPU
- bool useCpuPme = false;
- //! If we have calculation of long range PME in GPU
- bool useGpuPme = false;
- //! If PME FFT solving is done on GPU.
- bool useGpuPmeFft = false;
- //! If bonded interactions are calculated on GPU.
- bool useGpuBonded = false;
- //! If update and constraint solving is performed on GPU.
- bool useGpuUpdate = false;
- //! If buffer operations are performed on GPU.
- bool useGpuBufferOps = false;
- //! If domain decomposition halo exchange is performed on GPU.
- bool useGpuHaloExchange = false;
- //! If direct PP-PME communication between GPU is used.
- bool useGpuPmePpCommunication = false;
- //! If direct GPU-GPU communication is enabled.
- bool useGpuDirectCommunication = false;
- //! If there is an Ewald surface (dipole) term to compute
- bool haveEwaldSurfaceContribution = false;
+public:
+ //! If we have calculation of short range nonbondeds on CPU
+ bool useCpuNonbonded = false;
+ //! If we have calculation of short range nonbondeds on GPU
+ bool useGpuNonbonded = false;
+ //! If we have calculation of long range PME in GPU
+ bool useCpuPme = false;
+ //! If we have calculation of long range PME in GPU
+ bool useGpuPme = false;
+ //! If PME FFT solving is done on GPU.
+ bool useGpuPmeFft = false;
+ //! If bonded interactions are calculated on GPU.
+ bool useGpuBonded = false;
+ //! If update and constraint solving is performed on GPU.
+ bool useGpuUpdate = false;
+ //! If buffer operations are performed on GPU.
+ bool useGpuBufferOps = false;
+ //! If domain decomposition halo exchange is performed on GPU.
+ bool useGpuHaloExchange = false;
+ //! If direct PP-PME communication between GPU is used.
+ bool useGpuPmePpCommunication = false;
+ //! If direct GPU-GPU communication is enabled.
+ bool useGpuDirectCommunication = false;
+ //! If there is an Ewald surface (dipole) term to compute
+ bool haveEwaldSurfaceContribution = false;
};
class MdrunScheduleWorkload
{
- public:
- //! Workload descriptor for information constant for an entire run
- SimulationWorkload simulationWork;
+public:
+ //! Workload descriptor for information constant for an entire run
+ SimulationWorkload simulationWork;
- //! Workload descriptor for information constant for an nstlist range of steps
- DomainLifetimeWorkload domainWork;
+ //! Workload descriptor for information constant for an nstlist range of steps
+ DomainLifetimeWorkload domainWork;
- //! Workload descriptor for information that may change per-step
- StepWorkload stepWork;
+ //! Workload descriptor for information that may change per-step
+ StepWorkload stepWork;
};
-} // namespace gmx
+} // namespace gmx
#endif // GMX_MDTYPES_SIMULATION_WORKLOAD_H
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff