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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 the slow forces need to be computed this step (in addition to the faster forces)
73 bool computeSlowForces = false;
74 //! Whether virial needs to be computed this step
75 bool computeVirial = false;
76 //! Whether energies need to be computed this step this step
77 bool computeEnergy = false;
78 //! Whether (any) forces need to be computed this step, not only energies
79 bool computeForces = false;
80 //! Whether nonbonded forces need to be computed this step
81 bool computeNonbondedForces = false;
82 //! Whether listed forces need to be computed this step
83 bool computeListedForces = false;
84 //! Whether this step DHDL needs to be computed
85 bool computeDhdl = false;
86 /*! \brief Whether coordinate buffer ops are done on the GPU this step
87 * \note This technically belongs to DomainLifetimeWorkload but due
88 * to needing the flag before DomainLifetimeWorkload is built we keep
91 bool useGpuXBufferOps = false;
92 //! Whether force buffer ops are done on the GPU this step
93 bool useGpuFBufferOps = false;
94 //! Whether PME forces are reduced with other contributions on the GPU this step
95 bool useGpuPmeFReduction = false; // TODO: add this flag to the internal PME GPU data structures too
96 //! Whether GPU coordinates halo exchange is active this step
97 bool useGpuXHalo = false;
98 //! Whether GPU forces halo exchange is active this step
99 bool useGpuFHalo = false;
100 //! Whether GPU PME work is compute this step (can be false also on fast steps with MTS)
101 bool haveGpuPmeOnThisRank = false;
105 * \brief Describes work done on this domain on every step of its lifetime,
106 * but which might change after the next domain paritioning.
108 * This work description is based on the SimulationWorkload in the context of the
109 * current particle interactions assigned to this domain. The latter might change
110 * after the next domain partitioning.
112 * An object of this type is updated every domain decomposition / neighbour search step
113 * and reflects what work is required during the lifetime of a domain;
114 * e.g. whether there are bonded interactions in this PP task.
117 class DomainLifetimeWorkload
120 //! Whether the current nstlist step-range has bonded work to run on a GPU.
121 bool haveGpuBondedWork = false;
122 //! Whether the current nstlist step-range has bonded work to run on the CPU.
123 bool haveCpuBondedWork = false;
124 //! Whether the current nstlist step-range has listed (bonded + restraints) forces work to run on the CPU.
125 bool haveCpuListedForceWork = false;
126 //! Whether the current nstlist step-range has special forces on the CPU.
127 bool haveSpecialForces = false;
128 //! Whether there are currently any local forces to be computed on the CPU
129 bool haveCpuLocalForceWork = false;
131 //! Whether the current nstlist step-range Free energy work on the CPU.
132 bool haveFreeEnergyWork = false;
136 * \brief Manage what computation is required during the simulation.
138 * Holds information on the type of workload constant for the entire
139 * simulation, and independent of the particle interactions handled
140 * on any specific domain.
142 * An object of this type is constructed at the beginning of the
143 * simulation and is expected to not change.
144 * Additionally, the initialization is uniform across ranks of a
145 * simulation, even with MPMD decomposition and separate PME ranks.
147 class SimulationWorkload
150 //! Whether to compute nonbonded pair interactions
151 bool computeNonbonded = false;
152 //! Wether nonbonded pair forces are to be computed at slow MTS steps only
153 bool computeNonbondedAtMtsLevel1 = false;
154 //! Whether total dipole needs to be computed
155 bool computeMuTot = false;
156 //! If we have calculation of short range nonbondeds on CPU
157 bool useCpuNonbonded = false;
158 //! If we have calculation of short range nonbondeds on GPU
159 bool useGpuNonbonded = false;
160 //! If we have calculation of long range PME in GPU
161 bool useCpuPme = false;
162 //! If we have calculation of long range PME in GPU
163 bool useGpuPme = false;
164 //! If PME FFT solving is done on GPU.
165 bool useGpuPmeFft = false;
166 //! If bonded interactions are calculated on GPU.
167 bool useGpuBonded = false;
168 //! If update and constraint solving is performed on GPU.
169 bool useGpuUpdate = false;
170 //! If buffer operations are performed on GPU.
171 bool useGpuBufferOps = false;
172 //! If domain decomposition halo exchange is performed on GPU.
173 bool useGpuHaloExchange = false;
174 //! If direct PP-PME communication between GPU is used.
175 bool useGpuPmePpCommunication = false;
176 //! If direct GPU-GPU communication is enabled.
177 bool useGpuDirectCommunication = false;
178 //! If there is an Ewald surface (dipole) term to compute
179 bool haveEwaldSurfaceContribution = false;
182 class MdrunScheduleWorkload
185 //! Workload descriptor for information constant for an entire run
186 SimulationWorkload simulationWork;
188 //! Workload descriptor for information constant for an nstlist range of steps
189 DomainLifetimeWorkload domainWork;
191 //! Workload descriptor for information that may change per-step
192 StepWorkload stepWork;
197 #endif // GMX_MDTYPES_SIMULATION_WORKLOAD_H