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37 * \brief Define OpenCL implementation of nbnxm_gpu.h
39 * \author Anca Hamuraru <anca@streamcomputing.eu>
40 * \author Teemu Virolainen <teemu@streamcomputing.eu>
41 * \author Dimitrios Karkoulis <dimitris.karkoulis@gmail.com>
42 * \author Szilárd Páll <pall.szilard@gmail.com>
43 * \ingroup module_nbnxm
46 * - Add a static const cl_uint c_pruneKernelWorkDim / c_nbnxnKernelWorkDim = 3;
47 * - Rework the copying of OCL data structures done before every invocation of both
48 * nb and prune kernels (using fillin_ocl_structures); also consider at the same
49 * time calling clSetKernelArg only on the updated parameters (if tracking changed
50 * parameters is feasible);
51 * - Consider using the event_wait_list argument to clEnqueueNDRangeKernel to mark
52 * dependencies on the kernel launched: e.g. the non-local nb kernel's dependency
53 * on the misc_ops_and_local_H2D_done event could be better expressed this way.
55 * - Consider extracting common sections of the OpenCL and CUDA nbnxn logic, e.g:
56 * - in nbnxn_gpu_launch_kernel_pruneonly() the pre- and post-kernel launch logic
57 * is identical in the two implementations, so a 3-way split might allow sharing
71 #include "gromacs/gpu_utils/device_context.h"
72 #include "gromacs/gpu_utils/gputraits_ocl.h"
73 #include "gromacs/gpu_utils/oclutils.h"
74 #include "gromacs/hardware/device_information.h"
75 #include "gromacs/hardware/hw_info.h"
76 #include "gromacs/mdtypes/simulation_workload.h"
77 #include "gromacs/nbnxm/atomdata.h"
78 #include "gromacs/nbnxm/gpu_common.h"
79 #include "gromacs/nbnxm/gpu_common_utils.h"
80 #include "gromacs/nbnxm/gpu_data_mgmt.h"
81 #include "gromacs/nbnxm/nbnxm.h"
82 #include "gromacs/nbnxm/nbnxm_gpu.h"
83 #include "gromacs/nbnxm/pairlist.h"
84 #include "gromacs/pbcutil/ishift.h"
85 #include "gromacs/timing/gpu_timing.h"
86 #include "gromacs/utility/cstringutil.h"
87 #include "gromacs/utility/fatalerror.h"
88 #include "gromacs/utility/gmxassert.h"
90 #include "nbnxm_ocl_types.h"
95 /*! \brief Convenience constants */
97 static constexpr int c_clSize = c_nbnxnGpuClusterSize;
101 /*! \brief Validates the input global work size parameter.
103 static inline void validate_global_work_size(const KernelLaunchConfig& config,
105 const DeviceInformation* dinfo)
107 cl_uint device_size_t_size_bits;
108 cl_uint host_size_t_size_bits;
110 GMX_ASSERT(dinfo, "Need a valid device info object");
112 size_t global_work_size[3];
113 GMX_ASSERT(work_dim <= 3, "Not supporting hyper-grids just yet");
114 for (int i = 0; i < work_dim; i++)
116 global_work_size[i] = config.blockSize[i] * config.gridSize[i];
119 /* Each component of a global_work_size must not exceed the range given by the
120 sizeof(device size_t) for the device on which the kernel execution will
122 https://www.khronos.org/registry/cl/sdk/1.0/docs/man/xhtml/clEnqueueNDRangeKernel.html
124 device_size_t_size_bits = dinfo->adress_bits;
125 host_size_t_size_bits = static_cast<cl_uint>(sizeof(size_t) * 8);
127 /* If sizeof(host size_t) <= sizeof(device size_t)
128 => global_work_size components will always be valid
130 => get device limit for global work size and
131 compare it against each component of global_work_size.
133 if (host_size_t_size_bits > device_size_t_size_bits)
137 device_limit = (1ULL << device_size_t_size_bits) - 1;
139 for (int i = 0; i < work_dim; i++)
141 if (global_work_size[i] > device_limit)
145 "Watch out, the input system is too large to simulate!\n"
146 "The number of nonbonded work units (=number of super-clusters) exceeds the"
147 "device capabilities. Global work size limit exceeded (%zu > %zu)!",
155 /* Constant arrays listing non-bonded kernel function names. The arrays are
156 * organized in 2-dim arrays by: electrostatics and VDW type.
158 * Note that the row- and column-order of function pointers has to match the
159 * order of corresponding enumerated electrostatics and vdw types, resp.,
160 * defined in nbnxm_ocl_types.h.
163 /*! \brief Force-only kernel function names. */
164 static const char* nb_kfunc_noener_noprune_ptr[c_numElecTypes][c_numVdwTypes] = {
165 { "nbnxn_kernel_ElecCut_VdwLJ_F_opencl",
166 "nbnxn_kernel_ElecCut_VdwLJCombGeom_F_opencl",
167 "nbnxn_kernel_ElecCut_VdwLJCombLB_F_opencl",
168 "nbnxn_kernel_ElecCut_VdwLJFsw_F_opencl",
169 "nbnxn_kernel_ElecCut_VdwLJPsw_F_opencl",
170 "nbnxn_kernel_ElecCut_VdwLJEwCombGeom_F_opencl",
171 "nbnxn_kernel_ElecCut_VdwLJEwCombLB_F_opencl" },
172 { "nbnxn_kernel_ElecRF_VdwLJ_F_opencl",
173 "nbnxn_kernel_ElecRF_VdwLJCombGeom_F_opencl",
174 "nbnxn_kernel_ElecRF_VdwLJCombLB_F_opencl",
175 "nbnxn_kernel_ElecRF_VdwLJFsw_F_opencl",
176 "nbnxn_kernel_ElecRF_VdwLJPsw_F_opencl",
177 "nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_opencl",
178 "nbnxn_kernel_ElecRF_VdwLJEwCombLB_F_opencl" },
179 { "nbnxn_kernel_ElecEwQSTab_VdwLJ_F_opencl",
180 "nbnxn_kernel_ElecEwQSTab_VdwLJCombGeom_F_opencl",
181 "nbnxn_kernel_ElecEwQSTab_VdwLJCombLB_F_opencl",
182 "nbnxn_kernel_ElecEwQSTab_VdwLJFsw_F_opencl",
183 "nbnxn_kernel_ElecEwQSTab_VdwLJPsw_F_opencl",
184 "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombGeom_F_opencl",
185 "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_F_opencl" },
186 { "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJ_F_opencl",
187 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombGeom_F_opencl",
188 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombLB_F_opencl",
189 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJFsw_F_opencl",
190 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJPsw_F_opencl",
191 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombGeom_F_opencl",
192 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombLB_F_opencl" },
193 { "nbnxn_kernel_ElecEw_VdwLJ_F_opencl",
194 "nbnxn_kernel_ElecEw_VdwLJCombGeom_F_opencl",
195 "nbnxn_kernel_ElecEw_VdwLJCombLB_F_opencl",
196 "nbnxn_kernel_ElecEw_VdwLJFsw_F_opencl",
197 "nbnxn_kernel_ElecEw_VdwLJPsw_F_opencl",
198 "nbnxn_kernel_ElecEw_VdwLJEwCombGeom_F_opencl",
199 "nbnxn_kernel_ElecEw_VdwLJEwCombLB_F_opencl" },
200 { "nbnxn_kernel_ElecEwTwinCut_VdwLJ_F_opencl",
201 "nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_opencl",
202 "nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_opencl",
203 "nbnxn_kernel_ElecEwTwinCut_VdwLJFsw_F_opencl",
204 "nbnxn_kernel_ElecEwTwinCut_VdwLJPsw_F_opencl",
205 "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_opencl",
206 "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombLB_F_opencl" }
209 /*! \brief Force + energy kernel function pointers. */
210 static const char* nb_kfunc_ener_noprune_ptr[c_numElecTypes][c_numVdwTypes] = {
211 { "nbnxn_kernel_ElecCut_VdwLJ_VF_opencl",
212 "nbnxn_kernel_ElecCut_VdwLJCombGeom_VF_opencl",
213 "nbnxn_kernel_ElecCut_VdwLJCombLB_VF_opencl",
214 "nbnxn_kernel_ElecCut_VdwLJFsw_VF_opencl",
215 "nbnxn_kernel_ElecCut_VdwLJPsw_VF_opencl",
216 "nbnxn_kernel_ElecCut_VdwLJEwCombGeom_VF_opencl",
217 "nbnxn_kernel_ElecCut_VdwLJEwCombLB_VF_opencl" },
218 { "nbnxn_kernel_ElecRF_VdwLJ_VF_opencl",
219 "nbnxn_kernel_ElecRF_VdwLJCombGeom_VF_opencl",
220 "nbnxn_kernel_ElecRF_VdwLJCombLB_VF_opencl",
221 "nbnxn_kernel_ElecRF_VdwLJFsw_VF_opencl",
222 "nbnxn_kernel_ElecRF_VdwLJPsw_VF_opencl",
223 "nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_opencl",
224 "nbnxn_kernel_ElecRF_VdwLJEwCombLB_VF_opencl" },
225 { "nbnxn_kernel_ElecEwQSTab_VdwLJ_VF_opencl",
226 "nbnxn_kernel_ElecEwQSTab_VdwLJCombGeom_VF_opencl",
227 "nbnxn_kernel_ElecEwQSTab_VdwLJCombLB_VF_opencl",
228 "nbnxn_kernel_ElecEwQSTab_VdwLJFsw_VF_opencl",
229 "nbnxn_kernel_ElecEwQSTab_VdwLJPsw_VF_opencl",
230 "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombGeom_VF_opencl",
231 "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_VF_opencl" },
232 { "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJ_VF_opencl",
233 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombGeom_VF_opencl",
234 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombLB_VF_opencl",
235 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJFsw_VF_opencl",
236 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJPsw_VF_opencl",
237 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombGeom_VF_opencl",
238 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombLB_VF_opencl" },
239 { "nbnxn_kernel_ElecEw_VdwLJ_VF_opencl",
240 "nbnxn_kernel_ElecEw_VdwLJCombGeom_VF_opencl",
241 "nbnxn_kernel_ElecEw_VdwLJCombLB_VF_opencl",
242 "nbnxn_kernel_ElecEw_VdwLJFsw_VF_opencl",
243 "nbnxn_kernel_ElecEw_VdwLJPsw_VF_opencl",
244 "nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VF_opencl",
245 "nbnxn_kernel_ElecEw_VdwLJEwCombLB_VF_opencl" },
246 { "nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_opencl",
247 "nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_opencl",
248 "nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_opencl",
249 "nbnxn_kernel_ElecEwTwinCut_VdwLJFsw_VF_opencl",
250 "nbnxn_kernel_ElecEwTwinCut_VdwLJPsw_VF_opencl",
251 "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_opencl",
252 "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombLB_VF_opencl" }
255 /*! \brief Force + pruning kernel function pointers. */
256 static const char* nb_kfunc_noener_prune_ptr[c_numElecTypes][c_numVdwTypes] = {
257 { "nbnxn_kernel_ElecCut_VdwLJ_F_prune_opencl",
258 "nbnxn_kernel_ElecCut_VdwLJCombGeom_F_prune_opencl",
259 "nbnxn_kernel_ElecCut_VdwLJCombLB_F_prune_opencl",
260 "nbnxn_kernel_ElecCut_VdwLJFsw_F_prune_opencl",
261 "nbnxn_kernel_ElecCut_VdwLJPsw_F_prune_opencl",
262 "nbnxn_kernel_ElecCut_VdwLJEwCombGeom_F_prune_opencl",
263 "nbnxn_kernel_ElecCut_VdwLJEwCombLB_F_prune_opencl" },
264 { "nbnxn_kernel_ElecRF_VdwLJ_F_prune_opencl",
265 "nbnxn_kernel_ElecRF_VdwLJCombGeom_F_prune_opencl",
266 "nbnxn_kernel_ElecRF_VdwLJCombLB_F_prune_opencl",
267 "nbnxn_kernel_ElecRF_VdwLJFsw_F_prune_opencl",
268 "nbnxn_kernel_ElecRF_VdwLJPsw_F_prune_opencl",
269 "nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_prune_opencl",
270 "nbnxn_kernel_ElecRF_VdwLJEwCombLB_F_prune_opencl" },
271 { "nbnxn_kernel_ElecEwQSTab_VdwLJ_F_prune_opencl",
272 "nbnxn_kernel_ElecEwQSTab_VdwLJCombGeom_F_prune_opencl",
273 "nbnxn_kernel_ElecEwQSTab_VdwLJCombLB_F_prune_opencl",
274 "nbnxn_kernel_ElecEwQSTab_VdwLJFsw_F_prune_opencl",
275 "nbnxn_kernel_ElecEwQSTab_VdwLJPsw_F_prune_opencl",
276 "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombGeom_F_prune_opencl",
277 "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_F_prune_opencl" },
278 { "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJ_F_prune_opencl",
279 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombGeom_F_prune_opencl",
280 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombLB_F_prune_opencl",
281 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJFsw_F_prune_opencl",
282 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJPsw_F_prune_opencl",
283 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombGeom_F_prune_opencl",
284 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombLB_F_prune_opencl" },
285 { "nbnxn_kernel_ElecEw_VdwLJ_F_prune_opencl",
286 "nbnxn_kernel_ElecEw_VdwLJCombGeom_F_prune_opencl",
287 "nbnxn_kernel_ElecEw_VdwLJCombLB_F_prune_opencl",
288 "nbnxn_kernel_ElecEw_VdwLJFsw_F_prune_opencl",
289 "nbnxn_kernel_ElecEw_VdwLJPsw_F_prune_opencl",
290 "nbnxn_kernel_ElecEw_VdwLJEwCombGeom_F_prune_opencl",
291 "nbnxn_kernel_ElecEw_VdwLJEwCombLB_F_prune_opencl" },
292 { "nbnxn_kernel_ElecEwTwinCut_VdwLJ_F_prune_opencl",
293 "nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_prune_opencl",
294 "nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_prune_opencl",
295 "nbnxn_kernel_ElecEwTwinCut_VdwLJFsw_F_prune_opencl",
296 "nbnxn_kernel_ElecEwTwinCut_VdwLJPsw_F_prune_opencl",
297 "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_prune_opencl",
298 "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombLB_F_prune_opencl" }
301 /*! \brief Force + energy + pruning kernel function pointers. */
302 static const char* nb_kfunc_ener_prune_ptr[c_numElecTypes][c_numVdwTypes] = {
303 { "nbnxn_kernel_ElecCut_VdwLJ_VF_prune_opencl",
304 "nbnxn_kernel_ElecCut_VdwLJCombGeom_VF_prune_opencl",
305 "nbnxn_kernel_ElecCut_VdwLJCombLB_VF_prune_opencl",
306 "nbnxn_kernel_ElecCut_VdwLJFsw_VF_prune_opencl",
307 "nbnxn_kernel_ElecCut_VdwLJPsw_VF_prune_opencl",
308 "nbnxn_kernel_ElecCut_VdwLJEwCombGeom_VF_prune_opencl",
309 "nbnxn_kernel_ElecCut_VdwLJEwCombLB_VF_prune_opencl" },
310 { "nbnxn_kernel_ElecRF_VdwLJ_VF_prune_opencl",
311 "nbnxn_kernel_ElecRF_VdwLJCombGeom_VF_prune_opencl",
312 "nbnxn_kernel_ElecRF_VdwLJCombLB_VF_prune_opencl",
313 "nbnxn_kernel_ElecRF_VdwLJFsw_VF_prune_opencl",
314 "nbnxn_kernel_ElecRF_VdwLJPsw_VF_prune_opencl",
315 "nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_prune_opencl",
316 "nbnxn_kernel_ElecRF_VdwLJEwCombLB_VF_prune_opencl" },
317 { "nbnxn_kernel_ElecEwQSTab_VdwLJ_VF_prune_opencl",
318 "nbnxn_kernel_ElecEwQSTab_VdwLJCombGeom_VF_prune_opencl",
319 "nbnxn_kernel_ElecEwQSTab_VdwLJCombLB_VF_prune_opencl",
320 "nbnxn_kernel_ElecEwQSTab_VdwLJFsw_VF_prune_opencl",
321 "nbnxn_kernel_ElecEwQSTab_VdwLJPsw_VF_prune_opencl",
322 "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombGeom_VF_prune_opencl",
323 "nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_VF_prune_opencl" },
324 { "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJ_VF_prune_opencl",
325 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombGeom_VF_prune_opencl",
326 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombLB_VF_prune_opencl",
327 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJFsw_VF_prune_opencl",
328 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJPsw_VF_prune_opencl",
329 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombGeom_VF_prune_opencl",
330 "nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombLB_VF_prune_opencl" },
331 { "nbnxn_kernel_ElecEw_VdwLJ_VF_prune_opencl",
332 "nbnxn_kernel_ElecEw_VdwLJCombGeom_VF_prune_opencl",
333 "nbnxn_kernel_ElecEw_VdwLJCombLB_VF_prune_opencl",
334 "nbnxn_kernel_ElecEw_VdwLJFsw_VF_prune_opencl",
335 "nbnxn_kernel_ElecEw_VdwLJPsw_VF_prune_opencl",
336 "nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VF_prune_opencl",
337 "nbnxn_kernel_ElecEw_VdwLJEwCombLB_VF_prune_opencl" },
338 { "nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_prune_opencl",
339 "nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_prune_opencl",
340 "nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_prune_opencl",
341 "nbnxn_kernel_ElecEwTwinCut_VdwLJFsw_VF_prune_opencl",
342 "nbnxn_kernel_ElecEwTwinCut_VdwLJPsw_VF_prune_opencl",
343 "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_prune_opencl",
344 "nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombLB_VF_prune_opencl" }
347 /*! \brief Return a pointer to the prune kernel version to be executed at the current invocation.
349 * \param[in] kernel_pruneonly array of prune kernel objects
350 * \param[in] firstPrunePass true if the first pruning pass is being executed
352 static inline cl_kernel selectPruneKernel(cl_kernel kernel_pruneonly[], bool firstPrunePass)
354 cl_kernel* kernelPtr;
358 kernelPtr = &(kernel_pruneonly[epruneFirst]);
362 kernelPtr = &(kernel_pruneonly[epruneRolling]);
364 // TODO: consider creating the prune kernel object here to avoid a
365 // clCreateKernel for the rolling prune kernel if this is not needed.
369 /*! \brief Return a pointer to the kernel version to be executed at the current step.
370 * OpenCL kernel objects are cached in nb. If the requested kernel is not
371 * found in the cache, it will be created and the cache will be updated.
373 static inline cl_kernel
374 select_nbnxn_kernel(NbnxmGpu* nb, enum ElecType elecType, enum VdwType vdwType, bool bDoEne, bool bDoPrune)
376 const char* kernel_name_to_run;
377 cl_kernel* kernel_ptr;
380 const int elecTypeIdx = static_cast<int>(elecType);
381 const int vdwTypeIdx = static_cast<int>(vdwType);
383 GMX_ASSERT(elecTypeIdx < c_numElecTypes,
384 "The electrostatics type requested is not implemented in the OpenCL kernels.");
385 GMX_ASSERT(vdwTypeIdx < c_numVdwTypes,
386 "The VdW type requested is not implemented in the OpenCL kernels.");
392 kernel_name_to_run = nb_kfunc_ener_prune_ptr[elecTypeIdx][vdwTypeIdx];
393 kernel_ptr = &(nb->kernel_ener_prune_ptr[elecTypeIdx][vdwTypeIdx]);
397 kernel_name_to_run = nb_kfunc_ener_noprune_ptr[elecTypeIdx][vdwTypeIdx];
398 kernel_ptr = &(nb->kernel_ener_noprune_ptr[elecTypeIdx][vdwTypeIdx]);
405 kernel_name_to_run = nb_kfunc_noener_prune_ptr[elecTypeIdx][vdwTypeIdx];
406 kernel_ptr = &(nb->kernel_noener_prune_ptr[elecTypeIdx][vdwTypeIdx]);
410 kernel_name_to_run = nb_kfunc_noener_noprune_ptr[elecTypeIdx][vdwTypeIdx];
411 kernel_ptr = &(nb->kernel_noener_noprune_ptr[elecTypeIdx][vdwTypeIdx]);
415 if (nullptr == kernel_ptr[0])
417 *kernel_ptr = clCreateKernel(nb->dev_rundata->program, kernel_name_to_run, &cl_error);
418 GMX_ASSERT(cl_error == CL_SUCCESS,
419 ("clCreateKernel failed: " + ocl_get_error_string(cl_error)
420 + " for kernel named " + kernel_name_to_run)
427 /*! \brief Calculates the amount of shared memory required by the nonbonded kernel in use.
429 static inline int calc_shmem_required_nonbonded(enum VdwType vdwType, bool bPrefetchLjParam)
433 /* size of shmem (force-buffers/xq/atom type preloading) */
434 /* NOTE: with the default kernel on sm3.0 we need shmem only for pre-loading */
435 /* i-atom x+q in shared memory */
436 shmem = c_nbnxnGpuNumClusterPerSupercluster * c_clSize * sizeof(float) * 4; /* xqib */
437 /* cj in shared memory, for both warps separately
438 * TODO: in the "nowarp kernels we load cj only once so the factor 2 is not needed.
440 shmem += 2 * c_nbnxnGpuJgroupSize * sizeof(int); /* cjs */
441 if (bPrefetchLjParam)
443 if (useLjCombRule(vdwType))
445 /* i-atom LJ combination parameters in shared memory */
446 shmem += c_nbnxnGpuNumClusterPerSupercluster * c_clSize * 2
447 * sizeof(float); /* atib abused for ljcp, float2 */
451 /* i-atom types in shared memory */
452 shmem += c_nbnxnGpuNumClusterPerSupercluster * c_clSize * sizeof(int); /* atib */
455 /* force reduction buffers in shared memory */
456 shmem += c_clSize * c_clSize * 3 * sizeof(float); /* f_buf */
457 /* Warp vote. In fact it must be * number of warps in block.. */
458 shmem += sizeof(cl_uint) * 2; /* warp_any */
462 /*! \brief Initializes data structures that are going to be sent to the OpenCL device.
464 * The device can't use the same data structures as the host for two main reasons:
465 * - OpenCL restrictions (pointers are not accepted inside data structures)
466 * - some host side fields are not needed for the OpenCL kernels.
468 * This function is called before the launch of both nbnxn and prune kernels.
470 static void fillin_ocl_structures(NBParamGpu* nbp, cl_nbparam_params_t* nbparams_params)
472 nbparams_params->coulomb_tab_scale = nbp->coulomb_tab_scale;
473 nbparams_params->c_rf = nbp->c_rf;
474 nbparams_params->dispersion_shift = nbp->dispersion_shift;
475 nbparams_params->elecType = nbp->elecType;
476 nbparams_params->epsfac = nbp->epsfac;
477 nbparams_params->ewaldcoeff_lj = nbp->ewaldcoeff_lj;
478 nbparams_params->ewald_beta = nbp->ewald_beta;
479 nbparams_params->rcoulomb_sq = nbp->rcoulomb_sq;
480 nbparams_params->repulsion_shift = nbp->repulsion_shift;
481 nbparams_params->rlistOuter_sq = nbp->rlistOuter_sq;
482 nbparams_params->rvdw_sq = nbp->rvdw_sq;
483 nbparams_params->rlistInner_sq = nbp->rlistInner_sq;
484 nbparams_params->rvdw_switch = nbp->rvdw_switch;
485 nbparams_params->sh_ewald = nbp->sh_ewald;
486 nbparams_params->sh_lj_ewald = nbp->sh_lj_ewald;
487 nbparams_params->two_k_rf = nbp->two_k_rf;
488 nbparams_params->vdwType = nbp->vdwType;
489 nbparams_params->vdw_switch = nbp->vdw_switch;
492 void nbnxnInsertNonlocalGpuDependency(NbnxmGpu* nb, const InteractionLocality interactionLocality)
494 const DeviceStream& deviceStream = *nb->deviceStreams[interactionLocality];
496 /* When we get here all misc operations issued in the local stream as well as
497 the local xq H2D are done,
498 so we record that in the local stream and wait for it in the nonlocal one.
499 This wait needs to precede any PP tasks, bonded or nonbonded, that may
500 compute on interactions between local and nonlocal atoms.
502 if (nb->bUseTwoStreams)
504 if (interactionLocality == InteractionLocality::Local)
506 nb->misc_ops_and_local_H2D_done.markEvent(deviceStream);
508 /* Based on the v1.2 section 5.13 of the OpenCL spec, a flush is needed
509 * in the local stream in order to be able to sync with the above event
510 * from the non-local stream.
512 cl_int gmx_used_in_debug cl_error = clFlush(deviceStream.stream());
513 GMX_ASSERT(cl_error == CL_SUCCESS,
514 ("clFlush failed: " + ocl_get_error_string(cl_error)).c_str());
518 nb->misc_ops_and_local_H2D_done.enqueueWaitEvent(deviceStream);
523 /*! \brief Launch asynchronously the xq buffer host to device copy. */
524 void gpu_copy_xq_to_gpu(NbnxmGpu* nb, const nbnxn_atomdata_t* nbatom, const AtomLocality atomLocality)
526 GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");
528 const InteractionLocality iloc = gpuAtomToInteractionLocality(atomLocality);
530 /* local/nonlocal offset and length used for xq and f */
531 int adat_begin, adat_len;
533 cl_atomdata_t* adat = nb->atdat;
534 gpu_plist* plist = nb->plist[iloc];
535 cl_timers_t* t = nb->timers;
536 const DeviceStream& deviceStream = *nb->deviceStreams[iloc];
538 bool bDoTime = nb->bDoTime;
540 /* Don't launch the non-local H2D copy if there is no dependent
541 work to do: neither non-local nor other (e.g. bonded) work
542 to do that has as input the nbnxn coordinates.
543 Doing the same for the local kernel is more complicated, since the
544 local part of the force array also depends on the non-local kernel.
545 So to avoid complicating the code and to reduce the risk of bugs,
546 we always call the local local x+q copy (and the rest of the local
547 work in nbnxn_gpu_launch_kernel().
549 if ((iloc == InteractionLocality::NonLocal) && !haveGpuShortRangeWork(*nb, iloc))
551 plist->haveFreshList = false;
553 // The event is marked for Local interactions unconditionally,
554 // so it has to be released here because of the early return
555 // for NonLocal interactions.
556 nb->misc_ops_and_local_H2D_done.reset();
561 /* calculate the atom data index range based on locality */
562 if (atomLocality == AtomLocality::Local)
565 adat_len = adat->natoms_local;
569 adat_begin = adat->natoms_local;
570 adat_len = adat->natoms - adat->natoms_local;
573 /* beginning of timed HtoD section */
576 t->xf[atomLocality].nb_h2d.openTimingRegion(deviceStream);
580 GMX_ASSERT(sizeof(float) == sizeof(*nbatom->x().data()),
581 "The size of the xyzq buffer element should be equal to the size of float4.");
582 copyToDeviceBuffer(&adat->xq,
583 nbatom->x().data() + adat_begin * 4,
587 GpuApiCallBehavior::Async,
588 bDoTime ? t->xf[atomLocality].nb_h2d.fetchNextEvent() : nullptr);
592 t->xf[atomLocality].nb_h2d.closeTimingRegion(deviceStream);
595 /* When we get here all misc operations issued in the local stream as well as
596 the local xq H2D are done,
597 so we record that in the local stream and wait for it in the nonlocal one.
598 This wait needs to precede any PP tasks, bonded or nonbonded, that may
599 compute on interactions between local and nonlocal atoms.
601 nbnxnInsertNonlocalGpuDependency(nb, iloc);
605 /*! \brief Launch GPU kernel
607 As we execute nonbonded workload in separate queues, before launching
608 the kernel we need to make sure that he following operations have completed:
609 - atomdata allocation and related H2D transfers (every nstlist step);
610 - pair list H2D transfer (every nstlist step);
611 - shift vector H2D transfer (every nstlist step);
612 - force (+shift force and energy) output clearing (every step).
614 These operations are issued in the local queue at the beginning of the step
615 and therefore always complete before the local kernel launch. The non-local
616 kernel is launched after the local on the same device/context, so this is
617 inherently scheduled after the operations in the local stream (including the
619 However, for the sake of having a future-proof implementation, we use the
620 misc_ops_done event to record the point in time when the above operations
621 are finished and synchronize with this event in the non-local stream.
623 void gpu_launch_kernel(NbnxmGpu* nb, const gmx::StepWorkload& stepWork, const Nbnxm::InteractionLocality iloc)
625 cl_atomdata_t* adat = nb->atdat;
626 NBParamGpu* nbp = nb->nbparam;
627 gpu_plist* plist = nb->plist[iloc];
628 cl_timers_t* t = nb->timers;
629 const DeviceStream& deviceStream = *nb->deviceStreams[iloc];
631 bool bDoTime = nb->bDoTime;
633 cl_nbparam_params_t nbparams_params;
635 /* Don't launch the non-local kernel if there is no work to do.
636 Doing the same for the local kernel is more complicated, since the
637 local part of the force array also depends on the non-local kernel.
638 So to avoid complicating the code and to reduce the risk of bugs,
639 we always call the local kernel and later (not in
640 this function) the stream wait, local f copyback and the f buffer
641 clearing. All these operations, except for the local interaction kernel,
642 are needed for the non-local interactions. The skip of the local kernel
643 call is taken care of later in this function. */
644 if (canSkipNonbondedWork(*nb, iloc))
646 plist->haveFreshList = false;
651 if (nbp->useDynamicPruning && plist->haveFreshList)
653 /* Prunes for rlistOuter and rlistInner, sets plist->haveFreshList=false
654 (that's the way the timing accounting can distinguish between
655 separate prune kernel and combined force+prune).
657 Nbnxm::gpu_launch_kernel_pruneonly(nb, iloc, 1);
660 if (plist->nsci == 0)
662 /* Don't launch an empty local kernel (is not allowed with OpenCL).
667 /* beginning of timed nonbonded calculation section */
670 t->interaction[iloc].nb_k.openTimingRegion(deviceStream);
673 /* kernel launch config */
675 KernelLaunchConfig config;
676 config.sharedMemorySize = calc_shmem_required_nonbonded(nbp->vdwType, nb->bPrefetchLjParam);
677 config.blockSize[0] = c_clSize;
678 config.blockSize[1] = c_clSize;
679 config.gridSize[0] = plist->nsci;
681 validate_global_work_size(config, 3, &nb->deviceContext_->deviceInfo());
686 "Non-bonded GPU launch configuration:\n\tLocal work size: %zux%zux%zu\n\t"
687 "Global work size : %zux%zu\n\t#Super-clusters/clusters: %d/%d (%d)\n",
691 config.blockSize[0] * config.gridSize[0],
692 config.blockSize[1] * config.gridSize[1],
693 plist->nsci * c_nbnxnGpuNumClusterPerSupercluster,
694 c_nbnxnGpuNumClusterPerSupercluster,
698 fillin_ocl_structures(nbp, &nbparams_params);
700 auto* timingEvent = bDoTime ? t->interaction[iloc].nb_k.fetchNextEvent() : nullptr;
701 constexpr char kernelName[] = "k_calc_nb";
703 select_nbnxn_kernel(nb,
706 stepWork.computeEnergy,
707 (plist->haveFreshList && !nb->timers->interaction[iloc].didPrune));
710 // The OpenCL kernel takes int as second to last argument because bool is
711 // not supported as a kernel argument type (sizeof(bool) is implementation defined).
712 const int computeFshift = static_cast<int>(stepWork.computeVirial);
713 if (useLjCombRule(nb->nbparam->vdwType))
715 const auto kernelArgs = prepareGpuKernelArguments(kernel,
733 launchGpuKernel(kernel, config, deviceStream, timingEvent, kernelName, kernelArgs);
737 const auto kernelArgs = prepareGpuKernelArguments(kernel,
755 launchGpuKernel(kernel, config, deviceStream, timingEvent, kernelName, kernelArgs);
760 t->interaction[iloc].nb_k.closeTimingRegion(deviceStream);
765 /*! \brief Calculates the amount of shared memory required by the prune kernel.
767 * Note that for the sake of simplicity we use the CUDA terminology "shared memory"
768 * for OpenCL local memory.
770 * \param[in] num_threads_z cj4 concurrency equal to the number of threads/work items in the 3-rd
771 * dimension. \returns the amount of local memory in bytes required by the pruning kernel
773 static inline int calc_shmem_required_prune(const int num_threads_z)
777 /* i-atom x in shared memory (for convenience we load all 4 components including q) */
778 shmem = c_nbnxnGpuNumClusterPerSupercluster * c_clSize * sizeof(float) * 4;
779 /* cj in shared memory, for each warp separately
780 * Note: only need to load once per wavefront, but to keep the code simple,
781 * for now we load twice on AMD.
783 shmem += num_threads_z * c_nbnxnGpuClusterpairSplit * c_nbnxnGpuJgroupSize * sizeof(int);
784 /* Warp vote, requires one uint per warp/32 threads per block. */
785 shmem += sizeof(cl_uint) * 2 * num_threads_z;
791 * Launch the pairlist prune only kernel for the given locality.
792 * \p numParts tells in how many parts, i.e. calls the list will be pruned.
794 void gpu_launch_kernel_pruneonly(NbnxmGpu* nb, const InteractionLocality iloc, const int numParts)
796 cl_atomdata_t* adat = nb->atdat;
797 NBParamGpu* nbp = nb->nbparam;
798 gpu_plist* plist = nb->plist[iloc];
799 cl_timers_t* t = nb->timers;
800 const DeviceStream& deviceStream = *nb->deviceStreams[iloc];
801 bool bDoTime = nb->bDoTime;
803 if (plist->haveFreshList)
805 GMX_ASSERT(numParts == 1, "With first pruning we expect 1 part");
807 /* Set rollingPruningNumParts to signal that it is not set */
808 plist->rollingPruningNumParts = 0;
809 plist->rollingPruningPart = 0;
813 if (plist->rollingPruningNumParts == 0)
815 plist->rollingPruningNumParts = numParts;
819 GMX_ASSERT(numParts == plist->rollingPruningNumParts,
820 "It is not allowed to change numParts in between list generation steps");
824 /* Use a local variable for part and update in plist, so we can return here
825 * without duplicating the part increment code.
827 int part = plist->rollingPruningPart;
829 plist->rollingPruningPart++;
830 if (plist->rollingPruningPart >= plist->rollingPruningNumParts)
832 plist->rollingPruningPart = 0;
835 /* Compute the number of list entries to prune in this pass */
836 int numSciInPart = (plist->nsci - part) / numParts;
838 /* Don't launch the kernel if there is no work to do. */
839 if (numSciInPart <= 0)
841 plist->haveFreshList = false;
846 GpuRegionTimer* timer = nullptr;
849 timer = &(plist->haveFreshList ? t->interaction[iloc].prune_k : t->interaction[iloc].rollingPrune_k);
852 /* beginning of timed prune calculation section */
855 timer->openTimingRegion(deviceStream);
858 /* Kernel launch config:
859 * - The thread block dimensions match the size of i-clusters, j-clusters,
860 * and j-cluster concurrency, in x, y, and z, respectively.
861 * - The 1D block-grid contains as many blocks as super-clusters.
863 int num_threads_z = c_oclPruneKernelJ4ConcurrencyDEFAULT;
866 /* kernel launch config */
867 KernelLaunchConfig config;
868 config.sharedMemorySize = calc_shmem_required_prune(num_threads_z);
869 config.blockSize[0] = c_clSize;
870 config.blockSize[1] = c_clSize;
871 config.blockSize[2] = num_threads_z;
872 config.gridSize[0] = numSciInPart;
874 validate_global_work_size(config, 3, &nb->deviceContext_->deviceInfo());
879 "Pruning GPU kernel launch configuration:\n\tLocal work size: %zux%zux%zu\n\t"
880 "\tGlobal work size: %zux%zu\n\t#Super-clusters/clusters: %d/%d (%d)\n"
885 config.blockSize[0] * config.gridSize[0],
886 config.blockSize[1] * config.gridSize[1],
887 plist->nsci * c_nbnxnGpuNumClusterPerSupercluster,
888 c_nbnxnGpuNumClusterPerSupercluster,
890 config.sharedMemorySize);
893 cl_nbparam_params_t nbparams_params;
894 fillin_ocl_structures(nbp, &nbparams_params);
896 auto* timingEvent = bDoTime ? timer->fetchNextEvent() : nullptr;
897 constexpr char kernelName[] = "k_pruneonly";
898 const auto pruneKernel = selectPruneKernel(nb->kernel_pruneonly, plist->haveFreshList);
899 const auto kernelArgs = prepareGpuKernelArguments(pruneKernel,
909 launchGpuKernel(pruneKernel, config, deviceStream, timingEvent, kernelName, kernelArgs);
911 if (plist->haveFreshList)
913 plist->haveFreshList = false;
914 /* Mark that pruning has been done */
915 nb->timers->interaction[iloc].didPrune = true;
919 /* Mark that rolling pruning has been done */
920 nb->timers->interaction[iloc].didRollingPrune = true;
925 timer->closeTimingRegion(deviceStream);
930 * Launch asynchronously the download of nonbonded forces from the GPU
931 * (and energies/shift forces if required).
933 void gpu_launch_cpyback(NbnxmGpu* nb,
934 struct nbnxn_atomdata_t* nbatom,
935 const gmx::StepWorkload& stepWork,
936 const AtomLocality aloc)
938 GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");
940 cl_int gmx_unused cl_error;
941 int adat_begin, adat_len; /* local/nonlocal offset and length used for xq and f */
943 /* determine interaction locality from atom locality */
944 const InteractionLocality iloc = gpuAtomToInteractionLocality(aloc);
945 GMX_ASSERT(iloc == InteractionLocality::Local
946 || (iloc == InteractionLocality::NonLocal && nb->bNonLocalStreamDoneMarked == false),
947 "Non-local stream is indicating that the copy back event is enqueued at the "
948 "beginning of the copy back function.");
950 cl_atomdata_t* adat = nb->atdat;
951 cl_timers_t* t = nb->timers;
952 bool bDoTime = nb->bDoTime;
953 const DeviceStream& deviceStream = *nb->deviceStreams[iloc];
955 /* don't launch non-local copy-back if there was no non-local work to do */
956 if ((iloc == InteractionLocality::NonLocal) && !haveGpuShortRangeWork(*nb, iloc))
958 /* TODO An alternative way to signal that non-local work is
959 complete is to use a clEnqueueMarker+clEnqueueBarrier
960 pair. However, the use of bNonLocalStreamDoneMarked has the
961 advantage of being local to the host, so probably minimizes
962 overhead. Curiously, for NVIDIA OpenCL with an empty-domain
963 test case, overall simulation performance was higher with
964 the API calls, but this has not been tested on AMD OpenCL,
965 so could be worth considering in future. */
966 nb->bNonLocalStreamDoneMarked = false;
970 getGpuAtomRange(adat, aloc, &adat_begin, &adat_len);
972 /* beginning of timed D2H section */
975 t->xf[aloc].nb_d2h.openTimingRegion(deviceStream);
978 /* With DD the local D2H transfer can only start after the non-local
979 has been launched. */
980 if (iloc == InteractionLocality::Local && nb->bNonLocalStreamDoneMarked)
982 nb->nonlocal_done.enqueueWaitEvent(deviceStream);
983 nb->bNonLocalStreamDoneMarked = false;
987 GMX_ASSERT(sizeof(*nbatom->out[0].f.data()) == sizeof(float),
988 "The host force buffer should be in single precision to match device data size.");
989 copyFromDeviceBuffer(&nbatom->out[0].f[adat_begin * DIM],
994 GpuApiCallBehavior::Async,
995 bDoTime ? t->xf[aloc].nb_d2h.fetchNextEvent() : nullptr);
998 cl_error = clFlush(deviceStream.stream());
999 GMX_ASSERT(cl_error == CL_SUCCESS, ("clFlush failed: " + ocl_get_error_string(cl_error)).c_str());
1001 /* After the non-local D2H is launched the nonlocal_done event can be
1002 recorded which signals that the local D2H can proceed. This event is not
1003 placed after the non-local kernel because we first need the non-local
1005 if (iloc == InteractionLocality::NonLocal)
1007 nb->nonlocal_done.markEvent(deviceStream);
1008 nb->bNonLocalStreamDoneMarked = true;
1011 /* only transfer energies in the local stream */
1012 if (iloc == InteractionLocality::Local)
1014 /* DtoH fshift when virial is needed */
1015 if (stepWork.computeVirial)
1017 GMX_ASSERT(sizeof(*nb->nbst.fshift) == DIM * sizeof(float),
1018 "Sizes of host- and device-side shift vector elements should be the same.");
1019 copyFromDeviceBuffer(reinterpret_cast<float*>(nb->nbst.fshift),
1024 GpuApiCallBehavior::Async,
1025 bDoTime ? t->xf[aloc].nb_d2h.fetchNextEvent() : nullptr);
1029 if (stepWork.computeEnergy)
1031 GMX_ASSERT(sizeof(*nb->nbst.e_lj) == sizeof(float),
1032 "Sizes of host- and device-side LJ energy terms should be the same.");
1033 copyFromDeviceBuffer(nb->nbst.e_lj,
1038 GpuApiCallBehavior::Async,
1039 bDoTime ? t->xf[aloc].nb_d2h.fetchNextEvent() : nullptr);
1040 GMX_ASSERT(sizeof(*nb->nbst.e_el) == sizeof(float),
1041 "Sizes of host- and device-side electrostatic energy terms should be the "
1043 copyFromDeviceBuffer(nb->nbst.e_el,
1048 GpuApiCallBehavior::Async,
1049 bDoTime ? t->xf[aloc].nb_d2h.fetchNextEvent() : nullptr);
1055 t->xf[aloc].nb_d2h.closeTimingRegion(deviceStream);
1059 } // namespace Nbnxm