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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 by the current rank 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 unlike the other workload descriptors, these flags are also used on
57 * dedicated PME ranks, hence the content is rank-specific (at least when it
58 * comes to flags related to PME).
60 * Note that the contents of an object of this type is valid for
61 * a single step and it is expected to be set at the beginning each step.
67 //! Whether the state has changed, always set unless TPI is used.
68 bool stateChanged = false;
69 //! Whether the box might have changed
70 bool haveDynamicBox = false;
71 //! Whether neighbor searching needs to be done this step
72 bool doNeighborSearch = false;
73 //! Whether the slow forces need to be computed this step (in addition to the faster forces)
74 bool computeSlowForces = false;
75 //! Whether virial needs to be computed this step
76 bool computeVirial = false;
77 //! Whether energies need to be computed this step this step
78 bool computeEnergy = false;
79 //! Whether (any) forces need to be computed this step, not only energies
80 bool computeForces = false;
81 //! Whether only the MTS combined force buffers are needed and not the separate normal force buffer.
82 bool useOnlyMtsCombinedForceBuffer = false;
83 //! Whether nonbonded forces need to be computed this step
84 bool computeNonbondedForces = false;
85 //! Whether listed forces need to be computed this step
86 bool computeListedForces = false;
87 //! Whether this step DHDL needs to be computed
88 bool computeDhdl = false;
89 /*! \brief Whether coordinate buffer ops are done on the GPU this step
90 * \note This technically belongs to DomainLifetimeWorkload but due
91 * to needing the flag before DomainLifetimeWorkload is built we keep
94 bool useGpuXBufferOps = false;
95 //! Whether force buffer ops are done on the GPU this step
96 bool useGpuFBufferOps = false;
97 //! Whether PME forces are reduced with other contributions on the GPU this step
98 bool useGpuPmeFReduction = false; // TODO: add this flag to the internal PME GPU data structures too
99 //! Whether GPU coordinates halo exchange is active this step
100 bool useGpuXHalo = false;
101 //! Whether GPU forces halo exchange is active this step
102 bool useGpuFHalo = false;
103 //! Whether GPU PME work is computed on the current rank this step (can be false on PP-only ranks or on fast steps with MTS)
104 bool haveGpuPmeOnThisRank = false;
105 //! Whether to combine the forces for multiple time stepping before the halo exchange
106 bool combineMtsForcesBeforeHaloExchange = false;
110 * \brief Describes work done on this domain on every step of its lifetime,
111 * but which might change after the next domain paritioning.
113 * This work description is based on the SimulationWorkload in the context of the
114 * current particle interactions assigned to this domain. The latter might change
115 * after the next domain partitioning.
117 * An object of this type is updated every domain decomposition / neighbour search step
118 * and reflects what work is required during the lifetime of a domain;
119 * e.g. whether there are bonded interactions in this PP task.
122 class DomainLifetimeWorkload
125 //! Whether the current nstlist step-range has bonded work to run on a GPU.
126 bool haveGpuBondedWork = false;
127 //! Whether the current nstlist step-range has bonded work to run on the CPU.
128 bool haveCpuBondedWork = false;
129 //! Whether the current nstlist step-range has listed (bonded + restraints) forces work to run on the CPU.
130 bool haveCpuListedForceWork = false;
131 //! Whether the current nstlist step-range has special forces on the CPU.
132 bool haveSpecialForces = false;
133 //! Whether there are currently any local forces to be computed on the CPU
134 bool haveCpuLocalForceWork = false;
136 //! Whether the current nstlist step-range Free energy work on the CPU.
137 bool haveFreeEnergyWork = false;
138 //! Whether the CPU force buffer has contributions to local atoms that need to be reduced on the GPU (with DD).
139 // This depends on whether there are CPU-based force tasks
140 // or when DD is active the halo exchange has resulted in contributions
141 // from the non-local part.
142 bool haveLocalForceContribInCpuBuffer = false;
143 //! Whether the CPU force buffer has contributions to nonlocal atoms that need to be reduced on the GPU (with DD).
144 bool haveNonLocalForceContribInCpuBuffer = false;
148 * \brief Manage what computation is required during the simulation.
150 * Holds information on the type of workload constant for the entire
151 * simulation, and independent of the particle interactions handled
152 * on any specific domain.
154 * An object of this type is constructed at the beginning of the
155 * simulation and is expected to not change.
156 * Additionally, the initialization is uniform across ranks of a
157 * simulation, even with MPMD decomposition and separate PME ranks.
159 class SimulationWorkload
162 //! Whether to compute nonbonded pair interactions
163 bool computeNonbonded = false;
164 //! Whether nonbonded pair forces are to be computed at slow MTS steps only
165 bool computeNonbondedAtMtsLevel1 = false;
166 //! Whether total dipole needs to be computed
167 bool computeMuTot = false;
168 //! If we have calculation of short range nonbondeds on CPU
169 bool useCpuNonbonded = false;
170 //! If we have calculation of short range nonbondeds on GPU
171 bool useGpuNonbonded = false;
172 //! If we have calculation of long range PME in GPU
173 bool useCpuPme = false;
174 //! If we have calculation of long range PME in GPU
175 bool useGpuPme = false;
176 //! If PME FFT solving is done on GPU.
177 bool useGpuPmeFft = false;
178 //! If bonded interactions are calculated on GPU.
179 bool useGpuBonded = false;
180 //! If update and constraint solving is performed on GPU.
181 bool useGpuUpdate = false;
182 //! If X buffer operations are performed on GPU.
183 bool useGpuXBufferOps = false;
184 //! If F buffer operations are performed on GPU.
185 bool useGpuFBufferOps = false;
186 //! If PP domain decomposition is active.
187 bool havePpDomainDecomposition = false;
188 //! If domain decomposition halo exchange is performed on CPU (in CPU-only runs or with staged GPU communication).
189 bool useCpuHaloExchange = false;
190 //! If domain decomposition halo exchange is performed on GPU.
191 bool useGpuHaloExchange = false;
192 //! If separate PME rank(s) are used.
193 bool haveSeparatePmeRank = false;
194 //! If PP-PME communication is done purely on CPU (in CPU-only runs or with staged GPU communication).
195 bool useCpuPmePpCommunication = false;
196 //! If direct PP-PME communication between GPU is used.
197 bool useGpuPmePpCommunication = false;
198 //! If direct GPU-GPU communication is enabled.
199 bool useGpuDirectCommunication = false;
200 //! If there is an Ewald surface (dipole) term to compute
201 bool haveEwaldSurfaceContribution = false;
202 //! Whether to use multiple time stepping
206 class MdrunScheduleWorkload
209 //! Workload descriptor for information constant for an entire run
210 SimulationWorkload simulationWork;
212 //! Workload descriptor for information constant for an nstlist range of steps
213 DomainLifetimeWorkload domainWork;
215 //! Workload descriptor for information that may change per-step
216 StepWorkload stepWork;
221 #endif // GMX_MDTYPES_SIMULATION_WORKLOAD_H