src/gromacs/mdtypes/simulation_workload.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2018,2019, 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.
   8  *
   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.
  13  *
  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.
  18  *
  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.
  23  *
  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.
  31  *
  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.
  34  */
  35 /*! \libinternal \file
  36  * \brief Declares step, domain-lifetime, and run workload managers.
  37  *
  38  * \author Mark Abraham <mark.j.abraham@gmail.com>
  39  * \author Szilárd Páll <pall.szilard@gmail.com>
  40  * \ingroup module_mdlib
  41  * \inlibraryapi
  42  */
  43 #ifndef GMX_MDTYPES_SIMULATION_WORKLOAD_H
  44 #define GMX_MDTYPES_SIMULATION_WORKLOAD_H
  45
  46 namespace gmx
  47 {
  48
  49 /*! \libinternal
  50  * \brief Describes work done on this domain that may change per-step.
  51  *
  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.
  55  *
  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.
  58  *
  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.
  61  *
  62  */
  63 class StepWorkload
  64 {
  65     public:
  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
  87          * it here for now.
  88          */
  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
  94 };
  95
  96 /*! \libinternal
  97  * \brief Describes work done on this domain on every step of its lifetime,
  98  * but which might change after the next domain paritioning.
  99  *
 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.
 103  *
 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.
 107  *
 108  */
 109 class DomainLifetimeWorkload
 110 {
 111     public:
 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 restraints work to run on he CPU.
 117         bool haveRestraintsWork = false;
 118         //! Whether the current nstlist step-range has listed forces work to run on he CPU.
 119         //  Note: currently this is haveCpuBondedWork | haveRestraintsWork
 120         bool haveCpuListedForceWork = false;
 121         //! Whether the current nstlist step-range has special forces on the CPU.
 122         bool haveSpecialForces = false;
 123         //! Whether there are currently any local forces to be computed on the CPU
 124         bool haveCpuLocalForceWork = false;
 125
 126         //! Whether the current nstlist step-range Free energy work on the CPU.
 127         bool haveFreeEnergyWork = false;
 128 };
 129
 130 /*! \libinternal
 131  * \brief Manage what computation is required during the simulation.
 132  *
 133  * Holds information on the type of workload constant for the entire
 134  * simulation.
 135  *
 136  * An object of this type is constructed at the beginning of the
 137  * simulation and is expected to not change.
 138  */
 139 class SimulationWorkload
 140 {
 141     public:
 142         //! If we have calculation of short range nonbondeds on CPU
 143         bool useCpuNonbonded           = false;
 144         //! If we have calculation of short range nonbondeds on GPU
 145         bool useGpuNonbonded           = false;
 146         //! If we have calculation of long range PME in GPU
 147         bool useCpuPme                 = false;
 148         //! If we have calculation of long range PME in GPU
 149         bool useGpuPme                 = false;
 150         //! If PME FFT solving is done on GPU.
 151         bool useGpuPmeFft              = false;
 152         //! If bonded interactions are calculated on GPU.
 153         bool useGpuBonded              = false;
 154         //! If update and constraint solving is performed on GPU.
 155         bool useGpuUpdate              = false;
 156         //! If buffer operations are performed on GPU.
 157         bool useGpuBufferOps           = false;
 158         //! If domain decomposition halo exchange is performed on GPU.
 159         bool useGpuHaloExchange        = false;
 160         //! If direct PP-PME communication between GPU is used.
 161         bool useGpuPmePpCommunication  = false;
 162         //! If direct GPU-GPU communication is enabled.
 163         bool useGpuDirectCommunication = false;
 164         //! If there is an Ewald surface (dipole) term to compute
 165         bool haveEwaldSurfaceContribution = false;
 166 };
 167
 168 class MdrunScheduleWorkload
 169 {
 170     public:
 171         //! Workload descriptor for information constant for an entire run
 172         SimulationWorkload     simulationWork;
 173
 174         //! Workload descriptor for information constant for an nstlist range of steps
 175         DomainLifetimeWorkload domainWork;
 176
 177         //! Workload descriptor for information that may change per-step
 178         StepWorkload           stepWork;
 179 };
 180
 181 }      // namespace gmx
 182
 183 #endif // GMX_MDTYPES_SIMULATION_WORKLOAD_H