2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
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 only the MTS combined force buffers are needed and not the separate normal force buffer.
81 bool useOnlyMtsCombinedForceBuffer = false;
82 //! Whether nonbonded forces need to be computed this step
83 bool computeNonbondedForces = false;
84 //! Whether listed forces need to be computed this step
85 bool computeListedForces = false;
86 //! Whether this step DHDL needs to be computed
87 bool computeDhdl = false;
88 /*! \brief Whether coordinate buffer ops are done on the GPU this step
89 * \note This technically belongs to DomainLifetimeWorkload but due
90 * to needing the flag before DomainLifetimeWorkload is built we keep
93 bool useGpuXBufferOps = false;
94 //! Whether force buffer ops are done on the GPU this step
95 bool useGpuFBufferOps = false;
96 //! Whether PME forces are reduced with other contributions on the GPU this step
97 bool useGpuPmeFReduction = false; // TODO: add this flag to the internal PME GPU data structures too
98 //! Whether GPU coordinates halo exchange is active this step
99 bool useGpuXHalo = false;
100 //! Whether GPU forces halo exchange is active this step
101 bool useGpuFHalo = false;
102 //! Whether GPU PME work is compute this step (can be false also on fast steps with MTS)
103 bool haveGpuPmeOnThisRank = false;
104 //! Whether to combine the forces for multiple time stepping before the halo exchange
105 bool combineMtsForcesBeforeHaloExchange = false;
109 * \brief Describes work done on this domain on every step of its lifetime,
110 * but which might change after the next domain paritioning.
112 * This work description is based on the SimulationWorkload in the context of the
113 * current particle interactions assigned to this domain. The latter might change
114 * after the next domain partitioning.
116 * An object of this type is updated every domain decomposition / neighbour search step
117 * and reflects what work is required during the lifetime of a domain;
118 * e.g. whether there are bonded interactions in this PP task.
121 class DomainLifetimeWorkload
124 //! Whether the current nstlist step-range has bonded work to run on a GPU.
125 bool haveGpuBondedWork = false;
126 //! Whether the current nstlist step-range has bonded work to run on the CPU.
127 bool haveCpuBondedWork = false;
128 //! Whether the current nstlist step-range has listed (bonded + restraints) forces work to run on the CPU.
129 bool haveCpuListedForceWork = false;
130 //! Whether the current nstlist step-range has special forces on the CPU.
131 bool haveSpecialForces = false;
132 //! Whether there are currently any local forces to be computed on the CPU
133 bool haveCpuLocalForceWork = false;
135 //! Whether the current nstlist step-range Free energy work on the CPU.
136 bool haveFreeEnergyWork = false;
137 //! Whether the CPU force buffer has contributions to local atoms that need to be reduced on the GPU (with DD).
138 // This depends on whether there are CPU-based force tasks
139 // or when DD is active the halo exchange has resulted in contributions
140 // from the non-local part.
141 bool haveLocalForceContribInCpuBuffer = false;
142 //! Whether the CPU force buffer has contributions to nonlocal atoms that need to be reduced on the GPU (with DD).
143 bool haveNonLocalForceContribInCpuBuffer = false;
147 * \brief Manage what computation is required during the simulation.
149 * Holds information on the type of workload constant for the entire
150 * simulation, and independent of the particle interactions handled
151 * on any specific domain.
153 * An object of this type is constructed at the beginning of the
154 * simulation and is expected to not change.
155 * Additionally, the initialization is uniform across ranks of a
156 * simulation, even with MPMD decomposition and separate PME ranks.
158 class SimulationWorkload
161 //! Whether to compute nonbonded pair interactions
162 bool computeNonbonded = false;
163 //! Wether nonbonded pair forces are to be computed at slow MTS steps only
164 bool computeNonbondedAtMtsLevel1 = false;
165 //! Whether total dipole needs to be computed
166 bool computeMuTot = false;
167 //! If we have calculation of short range nonbondeds on CPU
168 bool useCpuNonbonded = false;
169 //! If we have calculation of short range nonbondeds on GPU
170 bool useGpuNonbonded = false;
171 //! If we have calculation of long range PME in GPU
172 bool useCpuPme = false;
173 //! If we have calculation of long range PME in GPU
174 bool useGpuPme = false;
175 //! If PME FFT solving is done on GPU.
176 bool useGpuPmeFft = false;
177 //! If bonded interactions are calculated on GPU.
178 bool useGpuBonded = false;
179 //! If update and constraint solving is performed on GPU.
180 bool useGpuUpdate = false;
181 //! If buffer operations are performed on GPU.
182 bool useGpuBufferOps = false;
183 //! If domain decomposition halo exchange is performed on GPU.
184 bool useGpuHaloExchange = false;
185 //! If direct PP-PME communication between GPU is used.
186 bool useGpuPmePpCommunication = false;
187 //! If direct GPU-GPU communication is enabled.
188 bool useGpuDirectCommunication = false;
189 //! If there is an Ewald surface (dipole) term to compute
190 bool haveEwaldSurfaceContribution = false;
191 //! Whether to use multiple time stepping
195 class MdrunScheduleWorkload
198 //! Workload descriptor for information constant for an entire run
199 SimulationWorkload simulationWork;
201 //! Workload descriptor for information constant for an nstlist range of steps
202 DomainLifetimeWorkload domainWork;
204 //! Workload descriptor for information that may change per-step
205 StepWorkload stepWork;
210 #endif // GMX_MDTYPES_SIMULATION_WORKLOAD_H