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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 Describes work done on this domain that may change per-step.
52 * This work description is based on the SimulationWorkload in the context of the
53 * current particle interactions assigned to this domain as well as other
54 * factors that may change during the lifetime of a domain.
56 * Note that the contents of an object of this type is valid for
57 * a single step and it is expected to be set at the beginning each step.
59 * The initial set of flags map the legacy force flags to boolean flags;
60 * these have the role of directing per-step compute tasks undertaken by a PP rank.
66 //! Whether the state has changed, always set unless TPI is used.
67 bool stateChanged = false;
68 //! Whether the box might have changed
69 bool haveDynamicBox = false;
70 //! Whether neighbor searching needs to be done this step
71 bool doNeighborSearch = false;
72 //! Whether virial needs to be computed this step
73 bool computeVirial = false;
74 //! Whether energies need to be computed this step this step
75 bool computeEnergy = false;
76 //! Whether (any) forces need to be computed this step, not only energies
77 bool computeForces = false;
78 //! Whether nonbonded forces need to be computed this step
79 bool computeNonbondedForces = false;
80 //! Whether listed forces need to be computed this step
81 bool computeListedForces = false;
82 //! Whether this step DHDL needs to be computed
83 bool computeDhdl = false;
84 /*! \brief Whether coordinate buffer ops are done on the GPU this step
85 * \note This technically belongs to DomainLifetimeWorkload but due
86 * to needing the flag before DomainLifetimeWorkload is built we keep
89 bool useGpuXBufferOps = false;
90 //! Whether force buffer ops are done on the GPU this step
91 bool useGpuFBufferOps = false;
92 //! Whether PME forces are reduced with other contributions on the GPU this step
93 bool useGpuPmeFReduction = false; // TODO: add this flag to the internal PME GPU data structures too
97 * \brief Describes work done on this domain on every step of its lifetime,
98 * but which might change after the next domain paritioning.
100 * This work description is based on the SimulationWorkload in the context of the
101 * current particle interactions assigned to this domain. The latter might change
102 * after the next domain partitioning.
104 * An object of this type is updated every domain decomposition / neighbour search step
105 * and reflects what work is required during the lifetime of a domain;
106 * e.g. whether there are bonded interactions in this PP task.
109 class DomainLifetimeWorkload
112 //! Whether the current nstlist step-range has bonded work to run on a GPU.
113 bool haveGpuBondedWork = false;
114 //! Whether the current nstlist step-range has bonded work to run on he CPU.
115 bool haveCpuBondedWork = false;
116 //! Whether the current nstlist step-range has listed forces work to run on he CPU.
117 // Note: currently this is haveCpuBondedWork | haveRestraintsWork
118 bool haveCpuListedForceWork = false;
119 //! Whether the current nstlist step-range has special forces on the CPU.
120 bool haveSpecialForces = false;
121 //! Whether there are currently any local forces to be computed on the CPU
122 bool haveCpuLocalForceWork = false;
124 //! Whether the current nstlist step-range Free energy work on the CPU.
125 bool haveFreeEnergyWork = false;
129 * \brief Manage what computation is required during the simulation.
131 * Holds information on the type of workload constant for the entire
132 * simulation, and independent of the particle interactions handled
133 * on any specific domain.
135 * An object of this type is constructed at the beginning of the
136 * simulation and is expected to not change.
137 * Additionally, the initialization is uniform across ranks of a
138 * simulation, even with MPMD decomposition and separate PME ranks.
140 class SimulationWorkload
143 //! Whether to compute nonbonded pair interactions
144 bool computeNonbonded = false;
145 //! Whether total dipole needs to be computed
146 bool computeMuTot = false;
147 //! If we have calculation of short range nonbondeds on CPU
148 bool useCpuNonbonded = false;
149 //! If we have calculation of short range nonbondeds on GPU
150 bool useGpuNonbonded = false;
151 //! If we have calculation of long range PME in GPU
152 bool useCpuPme = false;
153 //! If we have calculation of long range PME in GPU
154 bool useGpuPme = false;
155 //! If PME FFT solving is done on GPU.
156 bool useGpuPmeFft = false;
157 //! If bonded interactions are calculated on GPU.
158 bool useGpuBonded = false;
159 //! If update and constraint solving is performed on GPU.
160 bool useGpuUpdate = false;
161 //! If buffer operations are performed on GPU.
162 bool useGpuBufferOps = false;
163 //! If domain decomposition halo exchange is performed on GPU.
164 bool useGpuHaloExchange = false;
165 //! If direct PP-PME communication between GPU is used.
166 bool useGpuPmePpCommunication = false;
167 //! If direct GPU-GPU communication is enabled.
168 bool useGpuDirectCommunication = false;
169 //! If there is an Ewald surface (dipole) term to compute
170 bool haveEwaldSurfaceContribution = false;
173 class MdrunScheduleWorkload
176 //! Workload descriptor for information constant for an entire run
177 SimulationWorkload simulationWork;
179 //! Workload descriptor for information constant for an nstlist range of steps
180 DomainLifetimeWorkload domainWork;
182 //! Workload descriptor for information that may change per-step
183 StepWorkload stepWork;
188 #endif // GMX_MDTYPES_SIMULATION_WORKLOAD_H