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37 * \brief Implements high-level PME GPU functions which do not require GPU framework-specific code.
39 * \author Aleksei Iupinov <a.yupinov@gmail.com>
40 * \ingroup module_ewald
49 #include "gromacs/ewald/ewald_utils.h"
50 #include "gromacs/ewald/pme.h"
51 #include "gromacs/fft/parallel_3dfft.h"
52 #include "gromacs/math/invertmatrix.h"
53 #include "gromacs/mdlib/gmx_omp_nthreads.h"
54 #include "gromacs/mdtypes/enerdata.h"
55 #include "gromacs/mdtypes/forceoutput.h"
56 #include "gromacs/mdtypes/inputrec.h"
57 #include "gromacs/utility/exceptions.h"
58 #include "gromacs/utility/fatalerror.h"
59 #include "gromacs/utility/gmxassert.h"
60 #include "gromacs/utility/stringutil.h"
62 #include "pme_gpu_internal.h"
64 #include "pme_internal.h"
65 #include "pme_solve.h"
67 void pme_gpu_reset_timings(const gmx_pme_t *pme)
69 if (pme_gpu_active(pme))
71 pme_gpu_reset_timings(pme->gpu);
75 void pme_gpu_get_timings(const gmx_pme_t *pme, gmx_wallclock_gpu_pme_t *timings)
77 if (pme_gpu_active(pme))
79 pme_gpu_get_timings(pme->gpu, timings);
83 int pme_gpu_get_padding_size(const gmx_pme_t *pme)
86 if (!pme || !pme_gpu_active(pme))
92 return pme_gpu_get_atom_data_alignment(pme->gpu);
97 * A convenience wrapper for launching either the GPU or CPU FFT.
99 * \param[in] pme The PME structure.
100 * \param[in] gridIndex The grid index - should currently always be 0.
101 * \param[in] dir The FFT direction enum.
102 * \param[in] wcycle The wallclock counter.
104 void inline parallel_3dfft_execute_gpu_wrapper(gmx_pme_t *pme,
106 enum gmx_fft_direction dir,
107 gmx_wallcycle_t wcycle)
109 GMX_ASSERT(gridIndex == 0, "Only single grid supported");
110 if (pme_gpu_performs_FFT(pme->gpu))
112 wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
113 wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_PME);
114 pme_gpu_3dfft(pme->gpu, dir, gridIndex);
115 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME);
116 wallcycle_stop(wcycle, ewcLAUNCH_GPU);
120 wallcycle_start(wcycle, ewcPME_FFT_MIXED_MODE);
121 #pragma omp parallel for num_threads(pme->nthread) schedule(static)
122 for (int thread = 0; thread < pme->nthread; thread++)
124 gmx_parallel_3dfft_execute(pme->pfft_setup[gridIndex], dir, thread, wcycle);
126 wallcycle_stop(wcycle, ewcPME_FFT_MIXED_MODE);
130 /* The PME computation code split into a few separate functions. */
132 void pme_gpu_prepare_computation(gmx_pme_t *pme,
133 bool needToUpdateBox,
135 gmx_wallcycle *wcycle,
137 bool useGpuForceReduction)
139 GMX_ASSERT(pme_gpu_active(pme), "This should be a GPU run of PME but it is not enabled.");
140 GMX_ASSERT(pme->nnodes > 0, "");
141 GMX_ASSERT(pme->nnodes == 1 || pme->ndecompdim > 0, "");
143 PmeGpu *pmeGpu = pme->gpu;
144 pmeGpu->settings.currentFlags = flags;
145 // TODO these flags are only here to honor the CPU PME code, and probably should be removed
146 pmeGpu->settings.useGpuForceReduction = useGpuForceReduction;
148 bool shouldUpdateBox = false;
149 for (int i = 0; i < DIM; ++i)
151 for (int j = 0; j <= i; ++j)
153 shouldUpdateBox |= (pmeGpu->common->previousBox[i][j] != box[i][j]);
154 pmeGpu->common->previousBox[i][j] = box[i][j];
158 if (needToUpdateBox || shouldUpdateBox) // || is to make the first computation always update
160 wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
161 wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_PME);
162 pme_gpu_update_input_box(pmeGpu, box);
163 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME);
164 wallcycle_stop(wcycle, ewcLAUNCH_GPU);
166 if (!pme_gpu_performs_solve(pmeGpu))
168 // TODO remove code duplication and add test coverage
170 pmeGpu->common->boxScaler->scaleBox(box, scaledBox);
171 gmx::invertBoxMatrix(scaledBox, pme->recipbox);
172 pme->boxVolume = scaledBox[XX][XX] * scaledBox[YY][YY] * scaledBox[ZZ][ZZ];
177 void pme_gpu_copy_coordinates_to_gpu(gmx_pme_t *pme,
178 const rvec *coordinatesHost,
179 gmx_wallcycle *wcycle)
181 GMX_ASSERT(pme_gpu_active(pme), "This should be a GPU run of PME but it is not enabled.");
183 PmeGpu *pmeGpu = pme->gpu;
185 // The only spot of PME GPU where LAUNCH_GPU counter increases call-count
186 wallcycle_start(wcycle, ewcLAUNCH_GPU);
187 // The only spot of PME GPU where ewcsLAUNCH_GPU_PME subcounter increases call-count
188 wallcycle_sub_start(wcycle, ewcsLAUNCH_GPU_PME);
189 pme_gpu_copy_input_coordinates(pmeGpu, coordinatesHost);
190 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME);
191 wallcycle_stop(wcycle, ewcLAUNCH_GPU);
194 void pme_gpu_launch_spread(gmx_pme_t *pme,
195 gmx_wallcycle *wcycle)
197 GMX_ASSERT(pme_gpu_active(pme), "This should be a GPU run of PME but it is not enabled.");
199 PmeGpu *pmeGpu = pme->gpu;
201 const unsigned int gridIndex = 0;
202 real *fftgrid = pme->fftgrid[gridIndex];
203 if (pmeGpu->settings.currentFlags & GMX_PME_SPREAD)
205 /* Spread the coefficients on a grid */
206 const bool computeSplines = true;
207 const bool spreadCharges = true;
208 wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
209 wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_PME);
210 pme_gpu_spread(pmeGpu, gridIndex, fftgrid, computeSplines, spreadCharges);
211 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME);
212 wallcycle_stop(wcycle, ewcLAUNCH_GPU);
216 void pme_gpu_launch_complex_transforms(gmx_pme_t *pme,
217 gmx_wallcycle *wcycle)
219 PmeGpu *pmeGpu = pme->gpu;
220 const bool computeEnergyAndVirial = (pmeGpu->settings.currentFlags & GMX_PME_CALC_ENER_VIR) != 0;
221 const bool performBackFFT = (pmeGpu->settings.currentFlags & (GMX_PME_CALC_F | GMX_PME_CALC_POT)) != 0;
222 const unsigned int gridIndex = 0;
223 t_complex *cfftgrid = pme->cfftgrid[gridIndex];
225 if (pmeGpu->settings.currentFlags & GMX_PME_SPREAD)
227 if (!pme_gpu_performs_FFT(pmeGpu))
229 wallcycle_start(wcycle, ewcWAIT_GPU_PME_SPREAD);
230 pme_gpu_sync_spread_grid(pme->gpu);
231 wallcycle_stop(wcycle, ewcWAIT_GPU_PME_SPREAD);
237 if (pmeGpu->settings.currentFlags & GMX_PME_SOLVE)
240 parallel_3dfft_execute_gpu_wrapper(pme, gridIndex, GMX_FFT_REAL_TO_COMPLEX, wcycle);
242 /* solve in k-space for our local cells */
243 if (pme_gpu_performs_solve(pmeGpu))
245 const auto gridOrdering = pme_gpu_uses_dd(pmeGpu) ? GridOrdering::YZX : GridOrdering::XYZ;
246 wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
247 wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_PME);
248 pme_gpu_solve(pmeGpu, cfftgrid, gridOrdering, computeEnergyAndVirial);
249 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME);
250 wallcycle_stop(wcycle, ewcLAUNCH_GPU);
254 wallcycle_start(wcycle, ewcPME_SOLVE_MIXED_MODE);
255 #pragma omp parallel for num_threads(pme->nthread) schedule(static)
256 for (int thread = 0; thread < pme->nthread; thread++)
258 solve_pme_yzx(pme, cfftgrid, pme->boxVolume,
259 computeEnergyAndVirial, pme->nthread, thread);
261 wallcycle_stop(wcycle, ewcPME_SOLVE_MIXED_MODE);
267 parallel_3dfft_execute_gpu_wrapper(pme, gridIndex, GMX_FFT_COMPLEX_TO_REAL, wcycle);
269 } GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
272 void pme_gpu_launch_gather(const gmx_pme_t *pme,
273 gmx_wallcycle gmx_unused *wcycle,
274 PmeForceOutputHandling forceTreatment)
276 GMX_ASSERT(pme_gpu_active(pme), "This should be a GPU run of PME but it is not enabled.");
278 if (!pme_gpu_performs_gather(pme->gpu))
283 wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
284 wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_PME);
285 const unsigned int gridIndex = 0;
286 real *fftgrid = pme->fftgrid[gridIndex];
287 pme_gpu_gather(pme->gpu, forceTreatment, reinterpret_cast<float *>(fftgrid));
288 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME);
289 wallcycle_stop(wcycle, ewcLAUNCH_GPU);
292 //! Accumulate the \c forcesToAdd to \c f, using the available threads.
293 static void sum_forces(gmx::ArrayRef<gmx::RVec> f,
294 gmx::ArrayRef<const gmx::RVec> forceToAdd)
296 const int end = forceToAdd.size();
298 int gmx_unused nt = gmx_omp_nthreads_get(emntPME);
299 #pragma omp parallel for num_threads(nt) schedule(static)
300 for (int i = 0; i < end; i++)
302 f[i] += forceToAdd[i];
306 //! Reduce quantities from \c output to \c forceWithVirial and \c enerd.
307 static void pme_gpu_reduce_outputs(const int flags,
308 const PmeOutput &output,
309 gmx_wallcycle *wcycle,
310 gmx::ForceWithVirial *forceWithVirial,
311 gmx_enerdata_t *enerd)
313 wallcycle_start(wcycle, ewcPME_GPU_F_REDUCTION);
314 GMX_ASSERT(forceWithVirial, "Invalid force pointer");
316 const bool haveComputedEnergyAndVirial = (flags & GMX_PME_CALC_ENER_VIR) != 0;
317 if (haveComputedEnergyAndVirial)
319 GMX_ASSERT(enerd, "Invalid energy output manager");
320 forceWithVirial->addVirialContribution(output.coulombVirial_);
321 enerd->term[F_COUL_RECIP] += output.coulombEnergy_;
323 if (output.haveForceOutput_)
325 sum_forces(forceWithVirial->force_, output.forces_);
327 wallcycle_stop(wcycle, ewcPME_GPU_F_REDUCTION);
330 bool pme_gpu_try_finish_task(gmx_pme_t *pme,
332 gmx_wallcycle *wcycle,
333 gmx::ForceWithVirial *forceWithVirial,
334 gmx_enerdata_t *enerd,
335 GpuTaskCompletion completionKind)
337 GMX_ASSERT(pme_gpu_active(pme), "This should be a GPU run of PME but it is not enabled.");
338 GMX_ASSERT(!pme->gpu->settings.useGpuForceReduction, "GPU force reduction should not be active on the pme_gpu_try_finish_task() path");
340 // First, if possible, check whether all tasks on the stream have
341 // completed, and return fast if not. Accumulate to wcycle the
342 // time needed for that checking, but do not yet record that the
343 // gather has occured.
344 bool needToSynchronize = true;
345 constexpr bool c_streamQuerySupported = (GMX_GPU == GMX_GPU_CUDA);
346 // TODO: implement c_streamQuerySupported with an additional GpuEventSynchronizer per stream (#2521)
347 if ((completionKind == GpuTaskCompletion::Check) && c_streamQuerySupported)
349 wallcycle_start_nocount(wcycle, ewcWAIT_GPU_PME_GATHER);
350 // Query the PME stream for completion of all tasks enqueued and
351 // if we're not done, stop the timer before early return.
352 const bool pmeGpuDone = pme_gpu_stream_query(pme->gpu);
353 wallcycle_stop(wcycle, ewcWAIT_GPU_PME_GATHER);
359 needToSynchronize = false;
362 wallcycle_start(wcycle, ewcWAIT_GPU_PME_GATHER);
363 // If the above check passed, then there is no need to make an
364 // explicit synchronization call.
365 if (needToSynchronize)
367 // Synchronize the whole PME stream at once, including D2H result transfers.
368 pme_gpu_synchronize(pme->gpu);
370 pme_gpu_update_timings(pme->gpu);
371 PmeOutput output = pme_gpu_getOutput(*pme, flags);
372 wallcycle_stop(wcycle, ewcWAIT_GPU_PME_GATHER);
374 GMX_ASSERT(pme->gpu->settings.useGpuForceReduction == !output.haveForceOutput_, "When forces are reduced on the CPU, there needs to be force output");
375 pme_gpu_reduce_outputs(flags, output, wcycle, forceWithVirial, enerd);
380 // This is used by PME-only ranks
381 PmeOutput pme_gpu_wait_finish_task(gmx_pme_t *pme,
383 gmx_wallcycle *wcycle)
385 GMX_ASSERT(pme_gpu_active(pme), "This should be a GPU run of PME but it is not enabled.");
387 wallcycle_start(wcycle, ewcWAIT_GPU_PME_GATHER);
389 // Synchronize the whole PME stream at once, including D2H result transfers.
391 // TODO: make this sync conditional to wait only for virial/energies
392 pme_gpu_synchronize(pme->gpu);
394 pme_gpu_update_timings(pme->gpu);
395 PmeOutput output = pme_gpu_getOutput(*pme, flags);
396 wallcycle_stop(wcycle, ewcWAIT_GPU_PME_GATHER);
400 // This is used when not using the alternate-waiting reduction
401 void pme_gpu_wait_and_reduce(gmx_pme_t *pme,
403 gmx_wallcycle *wcycle,
404 gmx::ForceWithVirial *forceWithVirial,
405 gmx_enerdata_t *enerd)
407 PmeOutput output = pme_gpu_wait_finish_task(pme, flags, wcycle);
408 GMX_ASSERT(pme->gpu->settings.useGpuForceReduction == !output.haveForceOutput_, "When forces are reduced on the CPU, there needs to be force output");
409 pme_gpu_reduce_outputs(flags, output, wcycle, forceWithVirial, enerd);
412 void pme_gpu_reinit_computation(const gmx_pme_t *pme,
413 gmx_wallcycle *wcycle)
415 GMX_ASSERT(pme_gpu_active(pme), "This should be a GPU run of PME but it is not enabled.");
417 wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
418 wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_PME);
420 pme_gpu_clear_grids(pme->gpu);
421 pme_gpu_clear_energy_virial(pme->gpu);
423 wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME);
424 wallcycle_stop(wcycle, ewcLAUNCH_GPU);
427 DeviceBuffer<float> pme_gpu_get_device_x(const gmx_pme_t *pme)
429 GMX_ASSERT((pme && pme_gpu_active(pme)), "PME GPU coordinates buffer was requested from uninitialized PME module");
430 return pme_gpu_get_kernelparam_coordinates(pme->gpu);
433 void *pme_gpu_get_device_f(const gmx_pme_t *pme)
435 if (!pme || !pme_gpu_active(pme))
439 return pme_gpu_get_kernelparam_forces(pme->gpu);
442 void *pme_gpu_get_device_stream(const gmx_pme_t *pme)
444 if (!pme || !pme_gpu_active(pme))
448 return pme_gpu_get_stream(pme->gpu);
451 GpuEventSynchronizer * pme_gpu_get_f_ready_synchronizer(const gmx_pme_t *pme)
453 if (!pme || !pme_gpu_active(pme))
458 return pme_gpu_get_forces_ready_synchronizer(pme->gpu);