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36 * \brief Define CUDA implementation of nbnxn_gpu.h
38 * \author Szilard Pall <pall.szilard@gmail.com>
47 #include "gromacs/nbnxm/nbnxm_gpu.h"
54 #include "nbnxm_cuda.h"
56 #include "gromacs/gpu_utils/cudautils.cuh"
57 #include "gromacs/gpu_utils/gpueventsynchronizer.cuh"
58 #include "gromacs/gpu_utils/vectype_ops.cuh"
59 #include "gromacs/mdlib/force_flags.h"
60 #include "gromacs/nbnxm/atomdata.h"
61 #include "gromacs/nbnxm/gpu_common.h"
62 #include "gromacs/nbnxm/gpu_common_utils.h"
63 #include "gromacs/nbnxm/gpu_data_mgmt.h"
64 #include "gromacs/nbnxm/grid.h"
65 #include "gromacs/nbnxm/nbnxm.h"
66 #include "gromacs/nbnxm/pairlist.h"
67 #include "gromacs/nbnxm/cuda/nbnxm_buffer_ops_kernels.cuh"
68 #include "gromacs/timing/gpu_timing.h"
69 #include "gromacs/utility/cstringutil.h"
70 #include "gromacs/utility/gmxassert.h"
72 #include "nbnxm_cuda_types.h"
74 /***** The kernel declarations/definitions come here *****/
76 /* Top-level kernel declaration generation: will generate through multiple
77 * inclusion the following flavors for all kernel declarations:
78 * - force-only output;
79 * - force and energy output;
80 * - force-only with pair list pruning;
81 * - force and energy output with pair list pruning.
83 #define FUNCTION_DECLARATION_ONLY
85 #include "gromacs/nbnxm/cuda/nbnxm_cuda_kernels.cuh"
86 /** Force & energy **/
88 #include "gromacs/nbnxm/cuda/nbnxm_cuda_kernels.cuh"
91 /*** Pair-list pruning kernels ***/
94 #include "gromacs/nbnxm/cuda/nbnxm_cuda_kernels.cuh"
95 /** Force & energy **/
97 #include "gromacs/nbnxm/cuda/nbnxm_cuda_kernels.cuh"
101 /* Prune-only kernels */
102 #include "gromacs/nbnxm/cuda/nbnxm_cuda_kernel_pruneonly.cuh"
103 #undef FUNCTION_DECLARATION_ONLY
105 /* Now generate the function definitions if we are using a single compilation unit. */
106 #if GMX_CUDA_NB_SINGLE_COMPILATION_UNIT
107 #include "gromacs/nbnxm/cuda/nbnxm_cuda_kernel_F_noprune.cu"
108 #include "gromacs/nbnxm/cuda/nbnxm_cuda_kernel_F_prune.cu"
109 #include "gromacs/nbnxm/cuda/nbnxm_cuda_kernel_VF_noprune.cu"
110 #include "gromacs/nbnxm/cuda/nbnxm_cuda_kernel_VF_prune.cu"
111 #include "gromacs/nbnxm/cuda/nbnxm_cuda_kernel_pruneonly.cu"
112 #endif /* GMX_CUDA_NB_SINGLE_COMPILATION_UNIT */
118 //! Number of CUDA threads in a block
119 //TODO Optimize this through experimentation
120 constexpr static int c_bufOpsThreadsPerBlock = 128;
122 /*! Nonbonded kernel function pointer type */
123 typedef void (*nbnxn_cu_kfunc_ptr_t)(const cu_atomdata_t,
128 /*********************************/
130 /*! Returns the number of blocks to be used for the nonbonded GPU kernel. */
131 static inline int calc_nb_kernel_nblock(int nwork_units, const gmx_device_info_t *dinfo)
136 /* CUDA does not accept grid dimension of 0 (which can happen e.g. with an
137 empty domain) and that case should be handled before this point. */
138 assert(nwork_units > 0);
140 max_grid_x_size = dinfo->prop.maxGridSize[0];
142 /* do we exceed the grid x dimension limit? */
143 if (nwork_units > max_grid_x_size)
145 gmx_fatal(FARGS, "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 "maximum grid size in x dimension (%d > %d)!", nwork_units, max_grid_x_size);
154 /* Constant arrays listing all kernel function pointers and enabling selection
155 of a kernel in an elegant manner. */
157 /*! Pointers to the non-bonded kernels organized in 2-dim arrays by:
158 * electrostatics and VDW type.
160 * Note that the row- and column-order of function pointers has to match the
161 * order of corresponding enumerated electrostatics and vdw types, resp.,
162 * defined in nbnxn_cuda_types.h.
165 /*! Force-only kernel function pointers. */
166 static const nbnxn_cu_kfunc_ptr_t nb_kfunc_noener_noprune_ptr[eelCuNR][evdwCuNR] =
168 { nbnxn_kernel_ElecCut_VdwLJ_F_cuda, nbnxn_kernel_ElecCut_VdwLJCombGeom_F_cuda, nbnxn_kernel_ElecCut_VdwLJCombLB_F_cuda, nbnxn_kernel_ElecCut_VdwLJFsw_F_cuda, nbnxn_kernel_ElecCut_VdwLJPsw_F_cuda, nbnxn_kernel_ElecCut_VdwLJEwCombGeom_F_cuda, nbnxn_kernel_ElecCut_VdwLJEwCombLB_F_cuda },
169 { nbnxn_kernel_ElecRF_VdwLJ_F_cuda, nbnxn_kernel_ElecRF_VdwLJCombGeom_F_cuda, nbnxn_kernel_ElecRF_VdwLJCombLB_F_cuda, nbnxn_kernel_ElecRF_VdwLJFsw_F_cuda, nbnxn_kernel_ElecRF_VdwLJPsw_F_cuda, nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_cuda, nbnxn_kernel_ElecRF_VdwLJEwCombLB_F_cuda },
170 { nbnxn_kernel_ElecEwQSTab_VdwLJ_F_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJCombGeom_F_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJCombLB_F_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJFsw_F_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJPsw_F_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJEwCombGeom_F_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_F_cuda },
171 { nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJ_F_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombGeom_F_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombLB_F_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJFsw_F_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJPsw_F_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombGeom_F_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombLB_F_cuda },
172 { nbnxn_kernel_ElecEw_VdwLJ_F_cuda, nbnxn_kernel_ElecEw_VdwLJCombGeom_F_cuda, nbnxn_kernel_ElecEw_VdwLJCombLB_F_cuda, nbnxn_kernel_ElecEw_VdwLJFsw_F_cuda, nbnxn_kernel_ElecEw_VdwLJPsw_F_cuda, nbnxn_kernel_ElecEw_VdwLJEwCombGeom_F_cuda, nbnxn_kernel_ElecEw_VdwLJEwCombLB_F_cuda },
173 { nbnxn_kernel_ElecEwTwinCut_VdwLJ_F_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJFsw_F_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJPsw_F_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombLB_F_cuda }
176 /*! Force + energy kernel function pointers. */
177 static const nbnxn_cu_kfunc_ptr_t nb_kfunc_ener_noprune_ptr[eelCuNR][evdwCuNR] =
179 { nbnxn_kernel_ElecCut_VdwLJ_VF_cuda, nbnxn_kernel_ElecCut_VdwLJCombGeom_VF_cuda, nbnxn_kernel_ElecCut_VdwLJCombLB_VF_cuda, nbnxn_kernel_ElecCut_VdwLJFsw_VF_cuda, nbnxn_kernel_ElecCut_VdwLJPsw_VF_cuda, nbnxn_kernel_ElecCut_VdwLJEwCombGeom_VF_cuda, nbnxn_kernel_ElecCut_VdwLJEwCombLB_VF_cuda },
180 { nbnxn_kernel_ElecRF_VdwLJ_VF_cuda, nbnxn_kernel_ElecRF_VdwLJCombGeom_VF_cuda, nbnxn_kernel_ElecRF_VdwLJCombLB_VF_cuda, nbnxn_kernel_ElecRF_VdwLJFsw_VF_cuda, nbnxn_kernel_ElecRF_VdwLJPsw_VF_cuda, nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_cuda, nbnxn_kernel_ElecRF_VdwLJEwCombLB_VF_cuda },
181 { nbnxn_kernel_ElecEwQSTab_VdwLJ_VF_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJCombGeom_VF_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJCombLB_VF_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJFsw_VF_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJPsw_VF_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJEwCombGeom_VF_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_VF_cuda },
182 { nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJ_VF_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombGeom_VF_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombLB_VF_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJFsw_VF_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJPsw_VF_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombGeom_VF_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombLB_VF_cuda },
183 { nbnxn_kernel_ElecEw_VdwLJ_VF_cuda, nbnxn_kernel_ElecEw_VdwLJCombGeom_VF_cuda, nbnxn_kernel_ElecEw_VdwLJCombLB_VF_cuda, nbnxn_kernel_ElecEw_VdwLJFsw_VF_cuda, nbnxn_kernel_ElecEw_VdwLJPsw_VF_cuda, nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VF_cuda, nbnxn_kernel_ElecEw_VdwLJEwCombLB_VF_cuda },
184 { nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJFsw_VF_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJPsw_VF_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombLB_VF_cuda }
187 /*! Force + pruning kernel function pointers. */
188 static const nbnxn_cu_kfunc_ptr_t nb_kfunc_noener_prune_ptr[eelCuNR][evdwCuNR] =
190 { nbnxn_kernel_ElecCut_VdwLJ_F_prune_cuda, nbnxn_kernel_ElecCut_VdwLJCombGeom_F_prune_cuda, nbnxn_kernel_ElecCut_VdwLJCombLB_F_prune_cuda, nbnxn_kernel_ElecCut_VdwLJFsw_F_prune_cuda, nbnxn_kernel_ElecCut_VdwLJPsw_F_prune_cuda, nbnxn_kernel_ElecCut_VdwLJEwCombGeom_F_prune_cuda, nbnxn_kernel_ElecCut_VdwLJEwCombLB_F_prune_cuda },
191 { nbnxn_kernel_ElecRF_VdwLJ_F_prune_cuda, nbnxn_kernel_ElecRF_VdwLJCombGeom_F_prune_cuda, nbnxn_kernel_ElecRF_VdwLJCombLB_F_prune_cuda, nbnxn_kernel_ElecRF_VdwLJFsw_F_prune_cuda, nbnxn_kernel_ElecRF_VdwLJPsw_F_prune_cuda, nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_prune_cuda, nbnxn_kernel_ElecRF_VdwLJEwCombLB_F_prune_cuda },
192 { nbnxn_kernel_ElecEwQSTab_VdwLJ_F_prune_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJCombGeom_F_prune_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJCombLB_F_prune_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJFsw_F_prune_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJPsw_F_prune_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJEwCombGeom_F_prune_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_F_prune_cuda },
193 { nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJ_F_prune_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombGeom_F_prune_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombLB_F_prune_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJFsw_F_prune_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJPsw_F_prune_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombGeom_F_prune_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombLB_F_prune_cuda },
194 { nbnxn_kernel_ElecEw_VdwLJ_F_prune_cuda, nbnxn_kernel_ElecEw_VdwLJCombGeom_F_prune_cuda, nbnxn_kernel_ElecEw_VdwLJCombLB_F_prune_cuda, nbnxn_kernel_ElecEw_VdwLJFsw_F_prune_cuda, nbnxn_kernel_ElecEw_VdwLJPsw_F_prune_cuda, nbnxn_kernel_ElecEw_VdwLJEwCombGeom_F_prune_cuda, nbnxn_kernel_ElecEw_VdwLJEwCombLB_F_prune_cuda },
195 { nbnxn_kernel_ElecEwTwinCut_VdwLJ_F_prune_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_prune_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_prune_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJFsw_F_prune_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJPsw_F_prune_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_prune_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombLB_F_prune_cuda }
198 /*! Force + energy + pruning kernel function pointers. */
199 static const nbnxn_cu_kfunc_ptr_t nb_kfunc_ener_prune_ptr[eelCuNR][evdwCuNR] =
201 { nbnxn_kernel_ElecCut_VdwLJ_VF_prune_cuda, nbnxn_kernel_ElecCut_VdwLJCombGeom_VF_prune_cuda, nbnxn_kernel_ElecCut_VdwLJCombLB_VF_prune_cuda, nbnxn_kernel_ElecCut_VdwLJFsw_VF_prune_cuda, nbnxn_kernel_ElecCut_VdwLJPsw_VF_prune_cuda, nbnxn_kernel_ElecCut_VdwLJEwCombGeom_VF_prune_cuda, nbnxn_kernel_ElecCut_VdwLJEwCombLB_VF_prune_cuda },
202 { nbnxn_kernel_ElecRF_VdwLJ_VF_prune_cuda, nbnxn_kernel_ElecRF_VdwLJCombGeom_VF_prune_cuda, nbnxn_kernel_ElecRF_VdwLJCombLB_VF_prune_cuda, nbnxn_kernel_ElecRF_VdwLJFsw_VF_prune_cuda, nbnxn_kernel_ElecRF_VdwLJPsw_VF_prune_cuda, nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_prune_cuda, nbnxn_kernel_ElecRF_VdwLJEwCombLB_VF_prune_cuda },
203 { nbnxn_kernel_ElecEwQSTab_VdwLJ_VF_prune_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJCombGeom_VF_prune_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJCombLB_VF_prune_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJFsw_VF_prune_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJPsw_VF_prune_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJEwCombGeom_VF_prune_cuda, nbnxn_kernel_ElecEwQSTab_VdwLJEwCombLB_VF_prune_cuda },
204 { nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJ_VF_prune_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombGeom_VF_prune_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJCombLB_VF_prune_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJFsw_VF_prune_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJPsw_VF_prune_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombGeom_VF_prune_cuda, nbnxn_kernel_ElecEwQSTabTwinCut_VdwLJEwCombLB_VF_prune_cuda },
205 { nbnxn_kernel_ElecEw_VdwLJ_VF_prune_cuda, nbnxn_kernel_ElecEw_VdwLJCombGeom_VF_prune_cuda, nbnxn_kernel_ElecEw_VdwLJCombLB_VF_prune_cuda, nbnxn_kernel_ElecEw_VdwLJFsw_VF_prune_cuda, nbnxn_kernel_ElecEw_VdwLJPsw_VF_prune_cuda, nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VF_prune_cuda, nbnxn_kernel_ElecEw_VdwLJEwCombLB_VF_prune_cuda },
206 { nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_prune_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_prune_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_prune_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJFsw_VF_prune_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJPsw_VF_prune_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_prune_cuda, nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombLB_VF_prune_cuda }
209 /*! Return a pointer to the kernel version to be executed at the current step. */
210 static inline nbnxn_cu_kfunc_ptr_t select_nbnxn_kernel(int eeltype,
214 const gmx_device_info_t gmx_unused *devInfo)
216 nbnxn_cu_kfunc_ptr_t res;
218 GMX_ASSERT(eeltype < eelCuNR,
219 "The electrostatics type requested is not implemented in the CUDA kernels.");
220 GMX_ASSERT(evdwtype < evdwCuNR,
221 "The VdW type requested is not implemented in the CUDA kernels.");
223 /* assert assumptions made by the kernels */
224 GMX_ASSERT(c_nbnxnGpuClusterSize*c_nbnxnGpuClusterSize/c_nbnxnGpuClusterpairSplit == devInfo->prop.warpSize,
225 "The CUDA kernels require the cluster_size_i*cluster_size_j/nbnxn_gpu_clusterpair_split to match the warp size of the architecture targeted.");
231 res = nb_kfunc_ener_prune_ptr[eeltype][evdwtype];
235 res = nb_kfunc_ener_noprune_ptr[eeltype][evdwtype];
242 res = nb_kfunc_noener_prune_ptr[eeltype][evdwtype];
246 res = nb_kfunc_noener_noprune_ptr[eeltype][evdwtype];
253 /*! \brief Calculates the amount of shared memory required by the nonbonded kernel in use. */
254 static inline int calc_shmem_required_nonbonded(const int num_threads_z, const gmx_device_info_t gmx_unused *dinfo, const cu_nbparam_t *nbp)
260 /* size of shmem (force-buffers/xq/atom type preloading) */
261 /* NOTE: with the default kernel on sm3.0 we need shmem only for pre-loading */
262 /* i-atom x+q in shared memory */
263 shmem = c_numClPerSupercl * c_clSize * sizeof(float4);
264 /* cj in shared memory, for each warp separately */
265 shmem += num_threads_z * c_nbnxnGpuClusterpairSplit * c_nbnxnGpuJgroupSize * sizeof(int);
267 if (nbp->vdwtype == evdwCuCUTCOMBGEOM ||
268 nbp->vdwtype == evdwCuCUTCOMBLB)
270 /* i-atom LJ combination parameters in shared memory */
271 shmem += c_numClPerSupercl * c_clSize * sizeof(float2);
275 /* i-atom types in shared memory */
276 shmem += c_numClPerSupercl * c_clSize * sizeof(int);
282 /*! \brief Sync the nonlocal stream with dependent tasks in the local queue.
284 * As the point where the local stream tasks can be considered complete happens
285 * at the same call point where the nonlocal stream should be synced with the
286 * the local, this function records the event if called with the local stream as
287 * argument and inserts in the GPU stream a wait on the event on the nonlocal.
289 void nbnxnInsertNonlocalGpuDependency(const gmx_nbnxn_cuda_t *nb,
290 const InteractionLocality interactionLocality)
292 cudaStream_t stream = nb->stream[interactionLocality];
294 /* When we get here all misc operations issued in the local stream as well as
295 the local xq H2D are done,
296 so we record that in the local stream and wait for it in the nonlocal one.
297 This wait needs to precede any PP tasks, bonded or nonbonded, that may
298 compute on interactions between local and nonlocal atoms.
300 if (nb->bUseTwoStreams)
302 if (interactionLocality == InteractionLocality::Local)
304 cudaError_t stat = cudaEventRecord(nb->misc_ops_and_local_H2D_done, stream);
305 CU_RET_ERR(stat, "cudaEventRecord on misc_ops_and_local_H2D_done failed");
309 cudaError_t stat = cudaStreamWaitEvent(stream, nb->misc_ops_and_local_H2D_done, 0);
310 CU_RET_ERR(stat, "cudaStreamWaitEvent on misc_ops_and_local_H2D_done failed");
315 /*! \brief Launch asynchronously the xq buffer host to device copy. */
316 void gpu_copy_xq_to_gpu(gmx_nbnxn_cuda_t *nb,
317 const nbnxn_atomdata_t *nbatom,
318 const AtomLocality atomLocality)
320 GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");
322 GMX_ASSERT(atomLocality == AtomLocality::Local || atomLocality == AtomLocality::NonLocal,
323 "Only local and non-local xq transfers are supported");
325 const InteractionLocality iloc = gpuAtomToInteractionLocality(atomLocality);
327 int adat_begin, adat_len; /* local/nonlocal offset and length used for xq and f */
329 cu_atomdata_t *adat = nb->atdat;
330 cu_plist_t *plist = nb->plist[iloc];
331 cu_timers_t *t = nb->timers;
332 cudaStream_t stream = nb->stream[iloc];
334 bool bDoTime = nb->bDoTime;
336 /* Don't launch the non-local H2D copy if there is no dependent
337 work to do: neither non-local nor other (e.g. bonded) work
338 to do that has as input the nbnxn coordaintes.
339 Doing the same for the local kernel is more complicated, since the
340 local part of the force array also depends on the non-local kernel.
341 So to avoid complicating the code and to reduce the risk of bugs,
342 we always call the local local x+q copy (and the rest of the local
343 work in nbnxn_gpu_launch_kernel().
345 if ((iloc == InteractionLocality::NonLocal) && !haveGpuShortRangeWork(*nb, iloc))
347 plist->haveFreshList = false;
352 /* calculate the atom data index range based on locality */
353 if (atomLocality == AtomLocality::Local)
356 adat_len = adat->natoms_local;
360 adat_begin = adat->natoms_local;
361 adat_len = adat->natoms - adat->natoms_local;
365 /* beginning of timed HtoD section */
368 t->xf[atomLocality].nb_h2d.openTimingRegion(stream);
371 cu_copy_H2D_async(adat->xq + adat_begin, static_cast<const void *>(nbatom->x().data() + adat_begin * 4),
372 adat_len * sizeof(*adat->xq), stream);
376 t->xf[atomLocality].nb_h2d.closeTimingRegion(stream);
379 /* When we get here all misc operations issued in the local stream as well as
380 the local xq H2D are done,
381 so we record that in the local stream and wait for it in the nonlocal one.
382 This wait needs to precede any PP tasks, bonded or nonbonded, that may
383 compute on interactions between local and nonlocal atoms.
385 nbnxnInsertNonlocalGpuDependency(nb, iloc);
388 /*! As we execute nonbonded workload in separate streams, before launching
389 the kernel we need to make sure that he following operations have completed:
390 - atomdata allocation and related H2D transfers (every nstlist step);
391 - pair list H2D transfer (every nstlist step);
392 - shift vector H2D transfer (every nstlist step);
393 - force (+shift force and energy) output clearing (every step).
395 These operations are issued in the local stream at the beginning of the step
396 and therefore always complete before the local kernel launch. The non-local
397 kernel is launched after the local on the same device/context hence it is
398 inherently scheduled after the operations in the local stream (including the
399 above "misc_ops") on pre-GK110 devices with single hardware queue, but on later
400 devices with multiple hardware queues the dependency needs to be enforced.
401 We use the misc_ops_and_local_H2D_done event to record the point where
402 the local x+q H2D (and all preceding) tasks are complete and synchronize
403 with this event in the non-local stream before launching the non-bonded kernel.
405 void gpu_launch_kernel(gmx_nbnxn_cuda_t *nb,
407 const InteractionLocality iloc)
409 cu_atomdata_t *adat = nb->atdat;
410 cu_nbparam_t *nbp = nb->nbparam;
411 cu_plist_t *plist = nb->plist[iloc];
412 cu_timers_t *t = nb->timers;
413 cudaStream_t stream = nb->stream[iloc];
415 bool bCalcEner = flags & GMX_FORCE_ENERGY;
416 bool bCalcFshift = flags & GMX_FORCE_VIRIAL;
417 bool bDoTime = nb->bDoTime;
419 /* Don't launch the non-local kernel if there is no work to do.
420 Doing the same for the local kernel is more complicated, since the
421 local part of the force array also depends on the non-local kernel.
422 So to avoid complicating the code and to reduce the risk of bugs,
423 we always call the local kernel, and later (not in
424 this function) the stream wait, local f copyback and the f buffer
425 clearing. All these operations, except for the local interaction kernel,
426 are needed for the non-local interactions. The skip of the local kernel
427 call is taken care of later in this function. */
428 if (canSkipNonbondedWork(*nb, iloc))
430 plist->haveFreshList = false;
435 if (nbp->useDynamicPruning && plist->haveFreshList)
437 /* Prunes for rlistOuter and rlistInner, sets plist->haveFreshList=false
438 (TODO: ATM that's the way the timing accounting can distinguish between
439 separate prune kernel and combined force+prune, maybe we need a better way?).
441 gpu_launch_kernel_pruneonly(nb, iloc, 1);
444 if (plist->nsci == 0)
446 /* Don't launch an empty local kernel (not allowed with CUDA) */
450 /* beginning of timed nonbonded calculation section */
453 t->interaction[iloc].nb_k.openTimingRegion(stream);
456 /* Kernel launch config:
457 * - The thread block dimensions match the size of i-clusters, j-clusters,
458 * and j-cluster concurrency, in x, y, and z, respectively.
459 * - The 1D block-grid contains as many blocks as super-clusters.
461 int num_threads_z = 1;
462 if (nb->dev_info->prop.major == 3 && nb->dev_info->prop.minor == 7)
466 int nblock = calc_nb_kernel_nblock(plist->nsci, nb->dev_info);
469 KernelLaunchConfig config;
470 config.blockSize[0] = c_clSize;
471 config.blockSize[1] = c_clSize;
472 config.blockSize[2] = num_threads_z;
473 config.gridSize[0] = nblock;
474 config.sharedMemorySize = calc_shmem_required_nonbonded(num_threads_z, nb->dev_info, nbp);
475 config.stream = stream;
479 fprintf(debug, "Non-bonded GPU launch configuration:\n\tThread block: %zux%zux%zu\n\t"
480 "\tGrid: %zux%zu\n\t#Super-clusters/clusters: %d/%d (%d)\n"
482 config.blockSize[0], config.blockSize[1], config.blockSize[2],
483 config.gridSize[0], config.gridSize[1], plist->nsci*c_numClPerSupercl,
484 c_numClPerSupercl, plist->na_c,
485 config.sharedMemorySize);
488 auto *timingEvent = bDoTime ? t->interaction[iloc].nb_k.fetchNextEvent() : nullptr;
489 const auto kernel = select_nbnxn_kernel(nbp->eeltype,
492 (plist->haveFreshList && !nb->timers->interaction[iloc].didPrune),
494 const auto kernelArgs = prepareGpuKernelArguments(kernel, config, adat, nbp, plist, &bCalcFshift);
495 launchGpuKernel(kernel, config, timingEvent, "k_calc_nb", kernelArgs);
499 t->interaction[iloc].nb_k.closeTimingRegion(stream);
502 if (GMX_NATIVE_WINDOWS)
504 /* Windows: force flushing WDDM queue */
505 cudaStreamQuery(stream);
509 /*! Calculates the amount of shared memory required by the CUDA kernel in use. */
510 static inline int calc_shmem_required_prune(const int num_threads_z)
514 /* i-atom x in shared memory */
515 shmem = c_numClPerSupercl * c_clSize * sizeof(float4);
516 /* cj in shared memory, for each warp separately */
517 shmem += num_threads_z * c_nbnxnGpuClusterpairSplit * c_nbnxnGpuJgroupSize * sizeof(int);
522 void gpu_launch_kernel_pruneonly(gmx_nbnxn_cuda_t *nb,
523 const InteractionLocality iloc,
526 cu_atomdata_t *adat = nb->atdat;
527 cu_nbparam_t *nbp = nb->nbparam;
528 cu_plist_t *plist = nb->plist[iloc];
529 cu_timers_t *t = nb->timers;
530 cudaStream_t stream = nb->stream[iloc];
532 bool bDoTime = nb->bDoTime;
534 if (plist->haveFreshList)
536 GMX_ASSERT(numParts == 1, "With first pruning we expect 1 part");
538 /* Set rollingPruningNumParts to signal that it is not set */
539 plist->rollingPruningNumParts = 0;
540 plist->rollingPruningPart = 0;
544 if (plist->rollingPruningNumParts == 0)
546 plist->rollingPruningNumParts = numParts;
550 GMX_ASSERT(numParts == plist->rollingPruningNumParts, "It is not allowed to change numParts in between list generation steps");
554 /* Use a local variable for part and update in plist, so we can return here
555 * without duplicating the part increment code.
557 int part = plist->rollingPruningPart;
559 plist->rollingPruningPart++;
560 if (plist->rollingPruningPart >= plist->rollingPruningNumParts)
562 plist->rollingPruningPart = 0;
565 /* Compute the number of list entries to prune in this pass */
566 int numSciInPart = (plist->nsci - part)/numParts;
568 /* Don't launch the kernel if there is no work to do (not allowed with CUDA) */
569 if (numSciInPart <= 0)
571 plist->haveFreshList = false;
576 GpuRegionTimer *timer = nullptr;
579 timer = &(plist->haveFreshList ? t->interaction[iloc].prune_k : t->interaction[iloc].rollingPrune_k);
582 /* beginning of timed prune calculation section */
585 timer->openTimingRegion(stream);
588 /* Kernel launch config:
589 * - The thread block dimensions match the size of i-clusters, j-clusters,
590 * and j-cluster concurrency, in x, y, and z, respectively.
591 * - The 1D block-grid contains as many blocks as super-clusters.
593 int num_threads_z = c_cudaPruneKernelJ4Concurrency;
594 int nblock = calc_nb_kernel_nblock(numSciInPart, nb->dev_info);
595 KernelLaunchConfig config;
596 config.blockSize[0] = c_clSize;
597 config.blockSize[1] = c_clSize;
598 config.blockSize[2] = num_threads_z;
599 config.gridSize[0] = nblock;
600 config.sharedMemorySize = calc_shmem_required_prune(num_threads_z);
601 config.stream = stream;
605 fprintf(debug, "Pruning GPU kernel launch configuration:\n\tThread block: %zux%zux%zu\n\t"
606 "\tGrid: %zux%zu\n\t#Super-clusters/clusters: %d/%d (%d)\n"
608 config.blockSize[0], config.blockSize[1], config.blockSize[2],
609 config.gridSize[0], config.gridSize[1], numSciInPart*c_numClPerSupercl,
610 c_numClPerSupercl, plist->na_c,
611 config.sharedMemorySize);
614 auto *timingEvent = bDoTime ? timer->fetchNextEvent() : nullptr;
615 constexpr char kernelName[] = "k_pruneonly";
616 const auto kernel = plist->haveFreshList ? nbnxn_kernel_prune_cuda<true> : nbnxn_kernel_prune_cuda<false>;
617 const auto kernelArgs = prepareGpuKernelArguments(kernel, config, adat, nbp, plist, &numParts, &part);
618 launchGpuKernel(kernel, config, timingEvent, kernelName, kernelArgs);
620 /* TODO: consider a more elegant way to track which kernel has been called
621 (combined or separate 1st pass prune, rolling prune). */
622 if (plist->haveFreshList)
624 plist->haveFreshList = false;
625 /* Mark that pruning has been done */
626 nb->timers->interaction[iloc].didPrune = true;
630 /* Mark that rolling pruning has been done */
631 nb->timers->interaction[iloc].didRollingPrune = true;
636 timer->closeTimingRegion(stream);
639 if (GMX_NATIVE_WINDOWS)
641 /* Windows: force flushing WDDM queue */
642 cudaStreamQuery(stream);
646 void gpu_launch_cpyback(gmx_nbnxn_cuda_t *nb,
647 nbnxn_atomdata_t *nbatom,
649 const AtomLocality atomLocality,
650 const bool copyBackNbForce)
652 GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");
655 int adat_begin, adat_len; /* local/nonlocal offset and length used for xq and f */
657 /* determine interaction locality from atom locality */
658 const InteractionLocality iloc = gpuAtomToInteractionLocality(atomLocality);
660 /* extract the data */
661 cu_atomdata_t *adat = nb->atdat;
662 cu_timers_t *t = nb->timers;
663 bool bDoTime = nb->bDoTime;
664 cudaStream_t stream = nb->stream[iloc];
666 bool bCalcEner = flags & GMX_FORCE_ENERGY;
667 bool bCalcFshift = flags & GMX_FORCE_VIRIAL;
669 /* don't launch non-local copy-back if there was no non-local work to do */
670 if ((iloc == InteractionLocality::NonLocal) && !haveGpuShortRangeWork(*nb, iloc))
675 getGpuAtomRange(adat, atomLocality, &adat_begin, &adat_len);
677 /* beginning of timed D2H section */
680 t->xf[atomLocality].nb_d2h.openTimingRegion(stream);
683 /* With DD the local D2H transfer can only start after the non-local
684 kernel has finished. */
685 if (iloc == InteractionLocality::Local && nb->bUseTwoStreams)
687 stat = cudaStreamWaitEvent(stream, nb->nonlocal_done, 0);
688 CU_RET_ERR(stat, "cudaStreamWaitEvent on nonlocal_done failed");
694 cu_copy_D2H_async(nbatom->out[0].f.data() + adat_begin * 3, adat->f + adat_begin,
695 (adat_len)*sizeof(*adat->f), stream);
698 /* After the non-local D2H is launched the nonlocal_done event can be
699 recorded which signals that the local D2H can proceed. This event is not
700 placed after the non-local kernel because we want the non-local data
702 if (iloc == InteractionLocality::NonLocal)
704 stat = cudaEventRecord(nb->nonlocal_done, stream);
705 CU_RET_ERR(stat, "cudaEventRecord on nonlocal_done failed");
708 /* only transfer energies in the local stream */
709 if (iloc == InteractionLocality::Local)
714 cu_copy_D2H_async(nb->nbst.fshift, adat->fshift,
715 SHIFTS * sizeof(*nb->nbst.fshift), stream);
721 cu_copy_D2H_async(nb->nbst.e_lj, adat->e_lj,
722 sizeof(*nb->nbst.e_lj), stream);
723 cu_copy_D2H_async(nb->nbst.e_el, adat->e_el,
724 sizeof(*nb->nbst.e_el), stream);
730 t->xf[atomLocality].nb_d2h.closeTimingRegion(stream);
734 void cuda_set_cacheconfig()
738 for (int i = 0; i < eelCuNR; i++)
740 for (int j = 0; j < evdwCuNR; j++)
742 /* Default kernel 32/32 kB Shared/L1 */
743 cudaFuncSetCacheConfig(nb_kfunc_ener_prune_ptr[i][j], cudaFuncCachePreferEqual);
744 cudaFuncSetCacheConfig(nb_kfunc_ener_noprune_ptr[i][j], cudaFuncCachePreferEqual);
745 cudaFuncSetCacheConfig(nb_kfunc_noener_prune_ptr[i][j], cudaFuncCachePreferEqual);
746 stat = cudaFuncSetCacheConfig(nb_kfunc_noener_noprune_ptr[i][j], cudaFuncCachePreferEqual);
747 CU_RET_ERR(stat, "cudaFuncSetCacheConfig failed");
752 /* X buffer operations on GPU: performs conversion from rvec to nb format. */
753 void nbnxn_gpu_x_to_nbat_x(const Nbnxm::Grid &grid,
754 bool setFillerCoords,
757 const Nbnxm::AtomLocality locality,
762 GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");
763 GMX_ASSERT(x, "Need a valid x pointer");
765 cu_atomdata_t *adat = nb->atdat;
766 bool bDoTime = nb->bDoTime;
768 const int numColumns = grid.numColumns();
769 const int cellOffset = grid.cellOffset();
770 const int numAtomsPerCell = grid.numAtomsPerCell();
771 Nbnxm::InteractionLocality interactionLoc = gpuAtomToInteractionLocality(locality);
772 int nCopyAtoms = grid.srcAtomEnd() - grid.srcAtomBegin();
773 int copyAtomStart = grid.srcAtomBegin();
775 cudaStream_t stream = nb->stream[interactionLoc];
777 // FIXME: need to either let the local stream get to the
778 // insertNonlocalGpuDependency call or call it separately here
779 if (nCopyAtoms == 0) // empty domain
781 if (interactionLoc == Nbnxm::InteractionLocality::Local)
783 nbnxnInsertNonlocalGpuDependency(nb, interactionLoc);
790 // copy of coordinates will be required if null pointer has been
791 // passed to function
792 // TODO improve this mechanism
793 bool copyCoord = (xPmeDevicePtr == nullptr);
795 // copy X-coordinate data to device
800 nb->timers->xf[locality].nb_h2d.openTimingRegion(stream);
803 rvec *devicePtrDest = reinterpret_cast<rvec *> (nb->xrvec[copyAtomStart]);
804 const rvec *devicePtrSrc = reinterpret_cast<const rvec *> (x[copyAtomStart]);
805 copyToDeviceBuffer(&devicePtrDest, devicePtrSrc, 0, nCopyAtoms,
806 stream, GpuApiCallBehavior::Async, nullptr);
810 nb->timers->xf[locality].nb_h2d.closeTimingRegion(stream);
815 else //coordinates have already been copied by PME stream
817 d_x = (rvec*) xPmeDevicePtr;
819 GMX_ASSERT(d_x, "Need a valid d_x pointer");
821 /* launch kernel on GPU */
823 KernelLaunchConfig config;
824 config.blockSize[0] = c_bufOpsThreadsPerBlock;
825 config.blockSize[1] = 1;
826 config.blockSize[2] = 1;
827 config.gridSize[0] = (grid.numCellsColumnMax()*numAtomsPerCell + c_bufOpsThreadsPerBlock - 1)/c_bufOpsThreadsPerBlock;
828 config.gridSize[1] = numColumns;
829 config.gridSize[2] = 1;
830 GMX_ASSERT(config.gridSize[0] > 0, "Can not have empty grid, early return above avoids this");
831 config.sharedMemorySize = 0;
832 config.stream = stream;
834 auto kernelFn = nbnxn_gpu_x_to_nbat_x_kernel;
835 float *xqPtr = &(adat->xq->x);
836 const int *d_atomIndices = nb->atomIndices;
837 const int *d_cxy_na = &nb->cxy_na[numColumnsMax*gridId];
838 const int *d_cxy_ind = &nb->cxy_ind[numColumnsMax*gridId];
839 const auto kernelArgs = prepareGpuKernelArguments(kernelFn, config,
849 launchGpuKernel(kernelFn, config, nullptr, "XbufferOps", kernelArgs);
851 nbnxnInsertNonlocalGpuDependency(nb, interactionLoc);
854 /* F buffer operations on GPU: performs force summations and conversion from nb to rvec format. */
855 void nbnxn_gpu_add_nbat_f_to_f(const AtomLocality atomLocality,
858 GpuEventSynchronizer *pmeForcesReady,
861 bool useGpuFPmeReduction,
862 bool accumulateForce)
864 GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");
866 const InteractionLocality iLocality = gpuAtomToInteractionLocality(atomLocality);
867 cudaStream_t stream = nb->stream[iLocality];
868 cu_atomdata_t *adat = nb->atdat;
869 bool addPmeF = useGpuFPmeReduction;
873 //Stream must wait for PME force completion
874 pmeForcesReady->enqueueWaitEvent(stream);
879 KernelLaunchConfig config;
880 config.blockSize[0] = c_bufOpsThreadsPerBlock;
881 config.blockSize[1] = 1;
882 config.blockSize[2] = 1;
883 config.gridSize[0] = ((nAtoms+1)+c_bufOpsThreadsPerBlock-1)/c_bufOpsThreadsPerBlock;
884 config.gridSize[1] = 1;
885 config.gridSize[2] = 1;
886 config.sharedMemorySize = 0;
887 config.stream = stream;
889 auto kernelFn = accumulateForce ?
890 nbnxn_gpu_add_nbat_f_to_f_kernel<true, false> :
891 nbnxn_gpu_add_nbat_f_to_f_kernel<false, false>;
895 kernelFn = accumulateForce ?
896 nbnxn_gpu_add_nbat_f_to_f_kernel<true, true> :
897 nbnxn_gpu_add_nbat_f_to_f_kernel<false, true>;
900 const float3 *d_f = adat->f;
901 float3 *d_fNB = (float3*) nb->frvec;
902 const float3 *d_fPme = (float3*) fPmeDevicePtr;
903 const int *d_cell = nb->cell;
905 const auto kernelArgs = prepareGpuKernelArguments(kernelFn, config,
913 launchGpuKernel(kernelFn, config, nullptr, "FbufferOps", kernelArgs);
917 void nbnxn_launch_copy_f_to_gpu(const AtomLocality atomLocality,
918 const Nbnxm::GridSet &gridSet,
922 GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");
923 GMX_ASSERT(f, "Need a valid f pointer");
925 const InteractionLocality iLocality = gpuAtomToInteractionLocality(atomLocality);
926 cudaStream_t stream = nb->stream[iLocality];
928 bool bDoTime = nb->bDoTime;
929 cu_timers_t *t = nb->timers;
931 int atomStart = 0, nAtoms = 0;
933 nbnxn_get_atom_range(atomLocality, gridSet, &atomStart, &nAtoms);
937 t->xf[atomLocality].nb_h2d.openTimingRegion(stream);
940 rvec *ptrDest = reinterpret_cast<rvec *> (nb->frvec[atomStart]);
941 rvec *ptrSrc = reinterpret_cast<rvec *> (f[atomStart]);
942 //copyToDeviceBuffer(&ptrDest, ptrSrc, 0, nAtoms,
943 // stream, GpuApiCallBehavior::Async, nullptr);
944 //TODO use above API call rather than direct memcpy when force has been implemented in a hostvector
945 cudaMemcpyAsync(ptrDest, ptrSrc, nAtoms*sizeof(rvec), cudaMemcpyHostToDevice,
950 t->xf[atomLocality].nb_h2d.closeTimingRegion(stream);
956 void nbnxn_launch_copy_f_from_gpu(const AtomLocality atomLocality,
957 const Nbnxm::GridSet &gridSet,
961 GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");
962 GMX_ASSERT(f, "Need a valid f pointer");
964 const InteractionLocality iLocality = gpuAtomToInteractionLocality(atomLocality);
965 cudaStream_t stream = nb->stream[iLocality];
967 bool bDoTime = nb->bDoTime;
968 cu_timers_t *t = nb->timers;
969 int atomStart, nAtoms;
971 nbnxn_get_atom_range(atomLocality, gridSet, &atomStart, &nAtoms);
975 t->xf[atomLocality].nb_d2h.openTimingRegion(stream);
978 GMX_ASSERT(nb->frvec, "Need a valid nb->frvec pointer");
979 rvec *ptrDest = reinterpret_cast<rvec *> (f[atomStart]);
980 rvec *ptrSrc = reinterpret_cast<rvec *> (nb->frvec[atomStart]);
981 //copyFromDeviceBuffer(ptrDest, &ptrSrc, 0, nAtoms,
982 // stream, GpuApiCallBehavior::Async, nullptr);
983 //TODO use above API call rather than direct memcpy when force has been implemented in a hostvector
984 cudaMemcpyAsync(ptrDest, ptrSrc, nAtoms*sizeof(rvec), cudaMemcpyDeviceToHost,
989 t->xf[atomLocality].nb_d2h.closeTimingRegion(stream);
995 void nbnxn_wait_for_gpu_force_reduction(const AtomLocality gmx_unused atomLocality,
998 GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");
1000 const InteractionLocality iLocality = gpuAtomToInteractionLocality(atomLocality);
1002 cudaStream_t stream = nb->stream[iLocality];
1004 cudaStreamSynchronize(stream);
1008 } // namespace Nbnxm