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35 /*! \libinternal \file
36 * \brief Declares step, domain-lifetime, and run workload managers.
38 * \author Mark Abraham <mark.j.abraham@gmail.com>
39 * \author Szilárd Páll <pall.szilard@gmail.com>
40 * \ingroup module_mdlib
43 #ifndef GMX_MDTYPES_SIMULATION_WORKLOAD_H
44 #define GMX_MDTYPES_SIMULATION_WORKLOAD_H
50 * \brief Data structure that describes work that can change per-step.
52 * Note that the contents of an object of this type has a lifetime
53 * of a single step and it is expected to be set at the beginning each step.
55 * The initial set of flags map the legacy force flags to boolean flags;
56 * these have the role of directing per-step compute tasks undertaken by a PP rank.
62 //! Whether the state has changed, always set unless TPI is used.
63 bool stateChanged = false;
64 //! Whether the box might have changed
65 bool haveDynamicBox = false;
66 //! Whether neighbor searching needs to be done this step
67 bool doNeighborSearch = false;
68 //! Whether virial needs to be computed this step
69 bool computeVirial = false;
70 //! Whether energies need to be computed this step this step
71 bool computeEnergy = false;
72 //! Whether (any) forces need to be computed this step, not only energies
73 bool computeForces = false;
74 //! Whether nonbonded forces need to be computed this step
75 bool computeNonbondedForces = false;
76 //! Whether listed forces need to be computed this step
77 bool computeListedForces = false;
78 //! Whether this step DHDL needs to be computed
79 bool computeDhdl = false;
80 /*! \brief Whether coordinate buffer ops are done on the GPU this step
81 * \note This technically belongs to DomainLifetimeWorkload but due
82 * to needing the flag before DomainLifetimeWorkload is built we keep
85 bool useGpuXBufferOps = false;
86 //! Whether force buffer ops are done on the GPU this step
87 bool useGpuFBufferOps = false;
88 //! Whether PME forces are reduced with other contributions on the GPU this step
89 bool useGpuPmeFReduction = false; // TODO: add this flag to the internal PME GPU data structures too
93 * \brief Manage computational work that has the lifetime of decomposition.
95 * An object of this type is updated every decomposition step
96 * (i.e. domain decomposition / neighbour search)
97 * reflecting what work is required during the lifetime of a domain.
98 * e.g. whether there are bonded interactions in this PP task.
100 * This will remove the desire for inline getters from modules that
101 * describe whether they have work to do, because that can be set up
102 * once per simulation or neighborlist lifetime and not changed
105 class DomainLifetimeWorkload
108 //! Whether the current nstlist step-range has bonded work to run on a GPU.
109 bool haveGpuBondedWork = false;
110 //! Whether the current nstlist step-range has bonded work to run on he CPU.
111 bool haveCpuBondedWork = false;
112 //! Whether the current nstlist step-range has restraints work to run on he CPU.
113 bool haveRestraintsWork = false;
114 //! Whether the current nstlist step-range has listed forces work to run on he CPU.
115 // Note: currently this is haveCpuBondedWork | haveRestraintsWork
116 bool haveCpuListedForceWork = false;
117 //! Whether the current nstlist step-range has special forces on the CPU.
118 bool haveSpecialForces = false;
119 //! Whether there are currently any local forces to be computed on the CPU
120 bool haveCpuLocalForceWork = false;
123 //! Whether the current nstlist step-range Free energy work on the CPU.
124 bool haveFreeEnergyWork = false;
128 * \brief Manage what computation is required during the simulation.
130 * Holds information on the type of workload constant for the entire
133 * An object of this type is constructed at the beginning of the
134 * simulation and is expected to not change.
136 class SimulationWorkload
139 //! If we have calculation of short range nonbondeds on CPU
140 bool useCpuNonbonded = false;
141 //! If we have calculation of short range nonbondeds on GPU
142 bool useGpuNonbonded = false;
143 //! If we have calculation of long range PME in GPU
144 bool useCpuPme = false;
145 //! If we have calculation of long range PME in GPU
146 bool useGpuPme = false;
147 //! If PME FFT solving is done on GPU.
148 bool useGpuPmeFft = false;
149 //! If bonded interactions are calculated on GPU.
150 bool useGpuBonded = false;
151 //! If update and constraint solving is performed on GPU.
152 bool useGpuUpdate = false;
153 //! If buffer operations are performed on GPU.
154 bool useGpuBufferOps = false;
155 //! If domain decomposition halo exchange is performed on GPU.
156 bool useGpuHaloExchange = false;
157 //! If direct PP-PME communication between GPU is used.
158 bool useGpuPmePpCommunication = false;
159 //! If direct GPU-GPU communication is enabled.
160 bool useGpuDirectCommunication = false;
163 class MdrunScheduleWorkload
166 //! Workload descriptor for information constant for an entire run
167 SimulationWorkload simulationWork;
169 //! Workload descriptor for information constant for an nstlist range of steps
170 DomainLifetimeWorkload domainWork;
172 //! Workload descriptor for information that may change per-step
173 StepWorkload stepWork;
178 #endif // GMX_MDTYPES_SIMULATION_WORKLOAD_H