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35 /*! \libinternal \file
36 * \brief Declares functionality for deciding whether tasks will run on GPUs.
38 * \author Mark Abraham <mark.j.abraham@gmail.com>
39 * \ingroup module_taskassignment
43 #ifndef GMX_TASKASSIGNMENT_DECIDEGPUUSAGE_H
44 #define GMX_TASKASSIGNMENT_DECIDEGPUUSAGE_H
55 //! Record where a compute task is targetted.
56 enum class TaskTarget : int
63 //! Help pass GPU-emulation parameters with type safety.
64 enum class EmulateGpuNonbonded : bool
66 //! Do not emulate GPUs.
72 /*! \brief Decide whether this thread-MPI simulation will run
73 * nonbonded tasks on GPUs.
75 * The number of GPU tasks and devices influences both the choice of
76 * the number of ranks, and checks upon any such choice made by the
77 * user. So we need to consider this before any automated choice of
78 * the number of thread-MPI ranks.
80 * \param[in] nonbondedTarget The user's choice for mdrun -nb for where to assign short-ranged nonbonded interaction tasks.
81 * \param[in] gpuIdsToUse The compatible GPUs that the user permitted us to use.
82 * \param[in] userGpuTaskAssignment The user-specified assignment of GPU tasks to device IDs.
83 * \param[in] emulateGpuNonbonded Whether we will emulate GPU calculation of nonbonded interactions.
84 * \param[in] buildSupportsNonbondedOnGpu Whether GROMACS was built with GPU support.
85 * \param[in] usingVerletScheme Whether the nonbondeds are using the Verlet scheme.
86 * \param[in] nonbondedOnGpuIsUseful Whether computing nonbonded interactions on a GPU is useful for this calculation.
87 * \param[in] numRanksPerSimulation The number of ranks in each simulation.
89 * \returns Whether the simulation will run nonbonded tasks on GPUs.
91 * \throws std::bad_alloc If out of memory
92 * InconsistentInputError If the user requirements are inconsistent. */
93 bool decideWhetherToUseGpusForNonbondedWithThreadMpi(TaskTarget nonbondedTarget,
94 const std::vector<int> &gpuIdsToUse,
95 const std::vector<int> &userGpuTaskAssignment,
96 EmulateGpuNonbonded emulateGpuNonbonded,
97 bool buildSupportsNonbondedOnGpu,
98 bool usingVerletScheme,
99 bool nonbondedOnGpuIsUseful,
100 int numRanksPerSimulation);
102 /*! \brief Decide whether this thread-MPI simulation will run
105 * The number of GPU tasks and devices influences both the choice of
106 * the number of ranks, and checks upon any such choice made by the
107 * user. So we need to consider this before any automated choice of
108 * the number of thread-MPI ranks.
110 * \param[in] useGpuForNonbonded Whether GPUs will be used for nonbonded interactions.
111 * \param[in] pmeTarget The user's choice for mdrun -pme for where to assign long-ranged PME nonbonded interaction tasks.
112 * \param[in] gpuIdsToUse The compatible GPUs that the user permitted us to use.
113 * \param[in] userGpuTaskAssignment The user-specified assignment of GPU tasks to device IDs.
114 * \param[in] hardwareInfo Hardware information
115 * \param[in] inputrec The user input
116 * \param[in] mtop Global system topology
117 * \param[in] numRanksPerSimulation The number of ranks in each simulation.
118 * \param[in] numPmeRanksPerSimulation The number of PME ranks in each simulation.
120 * \returns Whether the simulation will run PME tasks on GPUs.
122 * \throws std::bad_alloc If out of memory
123 * InconsistentInputError If the user requirements are inconsistent. */
124 bool decideWhetherToUseGpusForPmeWithThreadMpi(bool useGpuForNonbonded,
125 TaskTarget pmeTarget,
126 const std::vector<int> &gpuIdsToUse,
127 const std::vector<int> &userGpuTaskAssignment,
128 const gmx_hw_info_t &hardwareInfo,
129 const t_inputrec &inputrec,
130 const gmx_mtop_t &mtop,
131 int numRanksPerSimulation,
132 int numPmeRanksPerSimulation);
134 /*! \brief Decide whether the simulation will try to run nonbonded
137 * The final decision cannot be made until after the duty of the rank
138 * is known. But we need to know if nonbonded will run on GPUs for
139 * setting up DD (particularly rlist) and determining duty. If the
140 * user requires GPUs for the tasks of that duty, then it will be an
141 * error when none are found.
143 * With thread-MPI, calls have been made to
144 * decideWhetherToUseGpusForNonbondedWithThreadMpi() and
145 * decideWhetherToUseGpusForPmeWithThreadMpi() to help determine
146 * the number of ranks and run some checks, but the final
147 * decision is made in this routine, along with many more
148 * consistency checks.
150 * \param[in] nonbondedTarget The user's choice for mdrun -nb for where to assign short-ranged nonbonded interaction tasks.
151 * \param[in] userGpuTaskAssignment The user-specified assignment of GPU tasks to device IDs.
152 * \param[in] emulateGpuNonbonded Whether we will emulate GPU calculation of nonbonded interactions.
153 * \param[in] buildSupportsNonbondedOnGpu Whether GROMACS was build with GPU support.
154 * \param[in] usingVerletScheme Whether the nonbondeds are using the Verlet scheme.
155 * \param[in] nonbondedOnGpuIsUseful Whether computing nonbonded interactions on a GPU is useful for this calculation.
156 * \param[in] gpusWereDetected Whether compatible GPUs were detected on any node.
158 * \returns Whether the simulation will run nonbonded and PME tasks, respectively, on GPUs.
160 * \throws std::bad_alloc If out of memory
161 * InconsistentInputError If the user requirements are inconsistent. */
162 bool decideWhetherToUseGpusForNonbonded(TaskTarget nonbondedTarget,
163 const std::vector<int> &userGpuTaskAssignment,
164 EmulateGpuNonbonded emulateGpuNonbonded,
165 bool buildSupportsNonbondedOnGpu,
166 bool usingVerletScheme,
167 bool nonbondedOnGpuIsUseful,
168 bool gpusWereDetected);
170 /*! \brief Decide whether the simulation will try to run tasks of
171 * different types on GPUs.
173 * The final decision cannot be made until after the duty of the rank
174 * is known. But we need to know if nonbonded will run on GPUs for
175 * setting up DD (particularly rlist) and determining duty. If the
176 * user requires GPUs for the tasks of that duty, then it will be an
177 * error when none are found.
179 * With thread-MPI, calls have been made to
180 * decideWhetherToUseGpusForNonbondedWithThreadMpi() and
181 * decideWhetherToUseGpusForPmeWithThreadMpi() to help determine
182 * the number of ranks and run some checks, but the final
183 * decision is made in this routine, along with many more
184 * consistency checks.
186 * \param[in] useGpuForNonbonded Whether GPUs will be used for nonbonded interactions.
187 * \param[in] pmeTarget The user's choice for mdrun -pme for where to assign long-ranged PME nonbonded interaction tasks.
188 * \param[in] userGpuTaskAssignment The user-specified assignment of GPU tasks to device IDs.
189 * \param[in] hardwareInfo Hardware information
190 * \param[in] inputrec The user input
191 * \param[in] mtop Global system topology
192 * \param[in] numRanksPerSimulation The number of ranks in each simulation.
193 * \param[in] numPmeRanksPerSimulation The number of PME ranks in each simulation.
194 * \param[in] gpusWereDetected Whether compatible GPUs were detected on any node.
196 * \returns Whether the simulation will run nonbonded and PME tasks, respectively, on GPUs.
198 * \throws std::bad_alloc If out of memory
199 * InconsistentInputError If the user requirements are inconsistent. */
200 bool decideWhetherToUseGpusForPme(bool useGpuForNonbonded,
201 TaskTarget pmeTarget,
202 const std::vector<int> &userGpuTaskAssignment,
203 const gmx_hw_info_t &hardwareInfo,
204 const t_inputrec &inputrec,
205 const gmx_mtop_t &mtop,
206 int numRanksPerSimulation,
207 int numPmeRanksPerSimulation,
208 bool gpusWereDetected);
210 /*! \brief Decide whether the simulation will try to run bonded tasks on GPUs.
212 * \param[in] useGpuForNonbonded Whether GPUs will be used for nonbonded interactions.
213 * \param[in] useGpuForPme Whether GPUs will be used for PME interactions.
214 * \param[in] usingVerletScheme Whether the nonbondeds are using the Verlet scheme.
215 * \param[in] bondedTarget The user's choice for mdrun -bonded for where to assign tasks.
216 * \param[in] canUseGpuForBonded Whether the bonded interactions can run on a GPU
217 * \param[in] usingLJPme Whether Vdw interactions use LJ-PME.
218 * \param[in] usingElecPmeOrEwald Whether a PME or Ewald type method is used for electrostatics.
219 * \param[in] numPmeRanksPerSimulation The number of PME ranks in each simulation, can be -1 for auto.
220 * \param[in] gpusWereDetected Whether compatible GPUs were detected on any node.
222 * \returns Whether the simulation will run bondeded tasks on GPUs.
224 * \throws std::bad_alloc If out of memory
225 * InconsistentInputError If the user requirements are inconsistent. */
226 bool decideWhetherToUseGpusForBonded(bool useGpuForNonbonded,
228 bool usingVerletScheme,
229 TaskTarget bondedTarget,
230 bool canUseGpuForBonded,
232 bool usingElecPmeOrEwald,
233 int numPmeRanksPerSimulation,
234 bool gpusWereDetected);