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36 * \brief Define CUDA implementation of nbnxn_gpu.h
38 * \author Szilard Pall <pall.szilard@gmail.com>
47 #include "gromacs/mdlib/nbnxn_gpu.h"
54 #include "nbnxn_cuda.h"
56 #include "gromacs/gpu_utils/cudautils.cuh"
57 #include "gromacs/mdlib/force_flags.h"
58 #include "gromacs/mdlib/nb_verlet.h"
59 #include "gromacs/mdlib/nbnxn_gpu_common.h"
60 #include "gromacs/mdlib/nbnxn_gpu_common_utils.h"
61 #include "gromacs/mdlib/nbnxn_gpu_data_mgmt.h"
62 #include "gromacs/mdlib/nbnxn_pairlist.h"
63 #include "gromacs/timing/gpu_timing.h"
64 #include "gromacs/utility/cstringutil.h"
65 #include "gromacs/utility/gmxassert.h"
67 #include "nbnxn_cuda_types.h"
70 /***** The kernel declarations/definitions come here *****/
72 /* Top-level kernel declaration generation: will generate through multiple
73 * inclusion the following flavors for all kernel declarations:
74 * - force-only output;
75 * - force and energy output;
76 * - force-only with pair list pruning;
77 * - force and energy output with pair list pruning.
79 #define FUNCTION_DECLARATION_ONLY
81 #include "gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh"
82 /** Force & energy **/
84 #include "gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh"
87 /*** Pair-list pruning kernels ***/
90 #include "gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh"
91 /** Force & energy **/
93 #include "gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh"
97 /* Prune-only kernels */
98 #include "gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernel_pruneonly.cuh"
99 #undef FUNCTION_DECLARATION_ONLY
101 /* Now generate the function definitions if we are using a single compilation unit. */
102 #if GMX_CUDA_NB_SINGLE_COMPILATION_UNIT
103 #include "gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernel_F_noprune.cu"
104 #include "gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernel_F_prune.cu"
105 #include "gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernel_VF_noprune.cu"
106 #include "gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernel_VF_prune.cu"
107 #include "gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernel_pruneonly.cu"
108 #endif /* GMX_CUDA_NB_SINGLE_COMPILATION_UNIT */
111 /*! Nonbonded kernel function pointer type */
112 typedef void (*nbnxn_cu_kfunc_ptr_t)(const cu_atomdata_t,
117 /*********************************/
119 /*! Returns the number of blocks to be used for the nonbonded GPU kernel. */
120 static inline int calc_nb_kernel_nblock(int nwork_units, const gmx_device_info_t *dinfo)
125 /* CUDA does not accept grid dimension of 0 (which can happen e.g. with an
126 empty domain) and that case should be handled before this point. */
127 assert(nwork_units > 0);
129 max_grid_x_size = dinfo->prop.maxGridSize[0];
131 /* do we exceed the grid x dimension limit? */
132 if (nwork_units > max_grid_x_size)
134 gmx_fatal(FARGS, "Watch out, the input system is too large to simulate!\n"
135 "The number of nonbonded work units (=number of super-clusters) exceeds the"
136 "maximum grid size in x dimension (%d > %d)!", nwork_units, max_grid_x_size);
143 /* Constant arrays listing all kernel function pointers and enabling selection
144 of a kernel in an elegant manner. */
146 /*! Pointers to the non-bonded kernels organized in 2-dim arrays by:
147 * electrostatics and VDW type.
149 * Note that the row- and column-order of function pointers has to match the
150 * order of corresponding enumerated electrostatics and vdw types, resp.,
151 * defined in nbnxn_cuda_types.h.
154 /*! Force-only kernel function pointers. */
155 static const nbnxn_cu_kfunc_ptr_t nb_kfunc_noener_noprune_ptr[eelCuNR][evdwCuNR] =
157 { 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 },
158 { 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 },
159 { 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 },
160 { 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 },
161 { 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 },
162 { 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 }
165 /*! Force + energy kernel function pointers. */
166 static const nbnxn_cu_kfunc_ptr_t nb_kfunc_ener_noprune_ptr[eelCuNR][evdwCuNR] =
168 { 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 },
169 { 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 },
170 { 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 },
171 { 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 },
172 { 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 },
173 { 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 }
176 /*! Force + pruning kernel function pointers. */
177 static const nbnxn_cu_kfunc_ptr_t nb_kfunc_noener_prune_ptr[eelCuNR][evdwCuNR] =
179 { 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 },
180 { 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 },
181 { 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 },
182 { 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 },
183 { 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 },
184 { 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 }
187 /*! Force + energy + pruning kernel function pointers. */
188 static const nbnxn_cu_kfunc_ptr_t nb_kfunc_ener_prune_ptr[eelCuNR][evdwCuNR] =
190 { 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 },
191 { 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 },
192 { 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 },
193 { 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 },
194 { 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 },
195 { 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 }
198 /*! Return a pointer to the kernel version to be executed at the current step. */
199 static inline nbnxn_cu_kfunc_ptr_t select_nbnxn_kernel(int eeltype,
203 const gmx_device_info_t gmx_unused *devInfo)
205 nbnxn_cu_kfunc_ptr_t res;
207 GMX_ASSERT(eeltype < eelCuNR,
208 "The electrostatics type requested is not implemented in the CUDA kernels.");
209 GMX_ASSERT(evdwtype < evdwCuNR,
210 "The VdW type requested is not implemented in the CUDA kernels.");
212 /* assert assumptions made by the kernels */
213 GMX_ASSERT(c_nbnxnGpuClusterSize*c_nbnxnGpuClusterSize/c_nbnxnGpuClusterpairSplit == devInfo->prop.warpSize,
214 "The CUDA kernels require the cluster_size_i*cluster_size_j/nbnxn_gpu_clusterpair_split to match the warp size of the architecture targeted.");
220 res = nb_kfunc_ener_prune_ptr[eeltype][evdwtype];
224 res = nb_kfunc_ener_noprune_ptr[eeltype][evdwtype];
231 res = nb_kfunc_noener_prune_ptr[eeltype][evdwtype];
235 res = nb_kfunc_noener_noprune_ptr[eeltype][evdwtype];
242 /*! \brief Calculates the amount of shared memory required by the nonbonded kernel in use. */
243 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)
249 /* size of shmem (force-buffers/xq/atom type preloading) */
250 /* NOTE: with the default kernel on sm3.0 we need shmem only for pre-loading */
251 /* i-atom x+q in shared memory */
252 shmem = c_numClPerSupercl * c_clSize * sizeof(float4);
253 /* cj in shared memory, for each warp separately */
254 shmem += num_threads_z * c_nbnxnGpuClusterpairSplit * c_nbnxnGpuJgroupSize * sizeof(int);
255 if (dinfo->prop.major >= 3)
257 if (nbp->vdwtype == evdwCuCUTCOMBGEOM ||
258 nbp->vdwtype == evdwCuCUTCOMBLB)
260 /* i-atom LJ combination parameters in shared memory */
261 shmem += c_numClPerSupercl * c_clSize * sizeof(float2);
265 /* i-atom types in shared memory */
266 shmem += c_numClPerSupercl * c_clSize * sizeof(int);
269 if (dinfo->prop.major < 3)
271 /* force reduction buffers in shared memory */
272 shmem += c_clSize * c_clSize * 3 * sizeof(float);
277 /*! As we execute nonbonded workload in separate streams, before launching
278 the kernel we need to make sure that he following operations have completed:
279 - atomdata allocation and related H2D transfers (every nstlist step);
280 - pair list H2D transfer (every nstlist step);
281 - shift vector H2D transfer (every nstlist step);
282 - force (+shift force and energy) output clearing (every step).
284 These operations are issued in the local stream at the beginning of the step
285 and therefore always complete before the local kernel launch. The non-local
286 kernel is launched after the local on the same device/context hence it is
287 inherently scheduled after the operations in the local stream (including the
288 above "misc_ops") on pre-GK110 devices with single hardware queue, but on later
289 devices with multiple hardware queues the dependency needs to be enforced.
290 We use the misc_ops_and_local_H2D_done event to record the point where
291 the local x+q H2D (and all preceding) tasks are complete and synchronize
292 with this event in the non-local stream before launching the non-bonded kernel.
294 void nbnxn_gpu_launch_kernel(gmx_nbnxn_cuda_t *nb,
295 const nbnxn_atomdata_t *nbatom,
300 int adat_begin, adat_len; /* local/nonlocal offset and length used for xq and f */
301 /* CUDA kernel launch-related stuff */
303 dim3 dim_block, dim_grid;
304 nbnxn_cu_kfunc_ptr_t nb_kernel = NULL; /* fn pointer to the nonbonded kernel */
306 cu_atomdata_t *adat = nb->atdat;
307 cu_nbparam_t *nbp = nb->nbparam;
308 cu_plist_t *plist = nb->plist[iloc];
309 cu_timers_t *t = nb->timers;
310 cudaStream_t stream = nb->stream[iloc];
312 bool bCalcEner = flags & GMX_FORCE_ENERGY;
313 bool bCalcFshift = flags & GMX_FORCE_VIRIAL;
314 bool bDoTime = nb->bDoTime;
316 /* Don't launch the non-local kernel if there is no work to do.
317 Doing the same for the local kernel is more complicated, since the
318 local part of the force array also depends on the non-local kernel.
319 So to avoid complicating the code and to reduce the risk of bugs,
320 we always call the local kernel, the local x+q copy and later (not in
321 this function) the stream wait, local f copyback and the f buffer
322 clearing. All these operations, except for the local interaction kernel,
323 are needed for the non-local interactions. The skip of the local kernel
324 call is taken care of later in this function. */
325 if (canSkipWork(nb, iloc))
327 plist->haveFreshList = false;
332 /* calculate the atom data index range based on locality */
336 adat_len = adat->natoms_local;
340 adat_begin = adat->natoms_local;
341 adat_len = adat->natoms - adat->natoms_local;
344 /* beginning of timed HtoD section */
347 t->nb_h2d[iloc].openTimingRegion(stream);
351 cu_copy_H2D_async(adat->xq + adat_begin, nbatom->x + adat_begin * 4,
352 adat_len * sizeof(*adat->xq), stream);
356 t->nb_h2d[iloc].closeTimingRegion(stream);
359 /* When we get here all misc operations issues in the local stream as well as
360 the local xq H2D are done,
361 so we record that in the local stream and wait for it in the nonlocal one. */
362 if (nb->bUseTwoStreams)
364 if (iloc == eintLocal)
366 stat = cudaEventRecord(nb->misc_ops_and_local_H2D_done, stream);
367 CU_RET_ERR(stat, "cudaEventRecord on misc_ops_and_local_H2D_done failed");
371 stat = cudaStreamWaitEvent(stream, nb->misc_ops_and_local_H2D_done, 0);
372 CU_RET_ERR(stat, "cudaStreamWaitEvent on misc_ops_and_local_H2D_done failed");
376 if (nbp->useDynamicPruning && plist->haveFreshList)
378 /* Prunes for rlistOuter and rlistInner, sets plist->haveFreshList=false
379 (TODO: ATM that's the way the timing accounting can distinguish between
380 separate prune kernel and combined force+prune, maybe we need a better way?).
382 nbnxn_gpu_launch_kernel_pruneonly(nb, iloc, 1);
385 if (plist->nsci == 0)
387 /* Don't launch an empty local kernel (not allowed with CUDA) */
391 /* beginning of timed nonbonded calculation section */
394 t->nb_k[iloc].openTimingRegion(stream);
397 /* get the pointer to the kernel flavor we need to use */
398 nb_kernel = select_nbnxn_kernel(nbp->eeltype,
401 (plist->haveFreshList && !nb->timers->didPrune[iloc]),
404 /* Kernel launch config:
405 * - The thread block dimensions match the size of i-clusters, j-clusters,
406 * and j-cluster concurrency, in x, y, and z, respectively.
407 * - The 1D block-grid contains as many blocks as super-clusters.
409 int num_threads_z = 1;
410 if (nb->dev_info->prop.major == 3 && nb->dev_info->prop.minor == 7)
414 nblock = calc_nb_kernel_nblock(plist->nsci, nb->dev_info);
415 dim_block = dim3(c_clSize, c_clSize, num_threads_z);
416 dim_grid = dim3(nblock, 1, 1);
417 shmem = calc_shmem_required_nonbonded(num_threads_z, nb->dev_info, nbp);
421 fprintf(debug, "Non-bonded GPU launch configuration:\n\tThread block: %ux%ux%u\n\t"
422 "\tGrid: %ux%u\n\t#Super-clusters/clusters: %d/%d (%d)\n"
424 dim_block.x, dim_block.y, dim_block.z,
425 dim_grid.x, dim_grid.y, plist->nsci*c_numClPerSupercl,
426 c_numClPerSupercl, plist->na_c,
430 void* kernel_args[4];
431 kernel_args[0] = adat;
432 kernel_args[1] = nbp;
433 kernel_args[2] = plist;
434 kernel_args[3] = &bCalcFshift;
436 cudaLaunchKernel((void *)nb_kernel, dim_grid, dim_block, kernel_args, shmem, stream);
437 CU_LAUNCH_ERR("k_calc_nb");
441 t->nb_k[iloc].closeTimingRegion(stream);
444 #if (defined(WIN32) || defined( _WIN32 ))
445 /* Windows: force flushing WDDM queue */
446 stat = cudaStreamQuery(stream);
450 /*! Calculates the amount of shared memory required by the CUDA kernel in use. */
451 static inline int calc_shmem_required_prune(const int num_threads_z)
455 /* i-atom x in shared memory */
456 shmem = c_numClPerSupercl * c_clSize * sizeof(float4);
457 /* cj in shared memory, for each warp separately */
458 shmem += num_threads_z * c_nbnxnGpuClusterpairSplit * c_nbnxnGpuJgroupSize * sizeof(int);
463 void nbnxn_gpu_launch_kernel_pruneonly(gmx_nbnxn_cuda_t *nb,
467 cu_atomdata_t *adat = nb->atdat;
468 cu_nbparam_t *nbp = nb->nbparam;
469 cu_plist_t *plist = nb->plist[iloc];
470 cu_timers_t *t = nb->timers;
471 cudaStream_t stream = nb->stream[iloc];
473 bool bDoTime = nb->bDoTime;
475 if (plist->haveFreshList)
477 GMX_ASSERT(numParts == 1, "With first pruning we expect 1 part");
479 /* Set rollingPruningNumParts to signal that it is not set */
480 plist->rollingPruningNumParts = 0;
481 plist->rollingPruningPart = 0;
485 if (plist->rollingPruningNumParts == 0)
487 plist->rollingPruningNumParts = numParts;
491 GMX_ASSERT(numParts == plist->rollingPruningNumParts, "It is not allowed to change numParts in between list generation steps");
495 /* Use a local variable for part and update in plist, so we can return here
496 * without duplicating the part increment code.
498 int part = plist->rollingPruningPart;
500 plist->rollingPruningPart++;
501 if (plist->rollingPruningPart >= plist->rollingPruningNumParts)
503 plist->rollingPruningPart = 0;
506 /* Compute the number of list entries to prune in this pass */
507 int numSciInPart = (plist->nsci - part)/numParts;
509 /* Don't launch the kernel if there is no work to do (not allowed with CUDA) */
510 if (numSciInPart <= 0)
512 plist->haveFreshList = false;
517 GpuRegionTimer *timer = nullptr;
520 timer = &(plist->haveFreshList ? t->prune_k[iloc] : t->rollingPrune_k[iloc]);
523 /* beginning of timed prune calculation section */
526 timer->openTimingRegion(stream);
529 /* Kernel launch config:
530 * - The thread block dimensions match the size of i-clusters, j-clusters,
531 * and j-cluster concurrency, in x, y, and z, respectively.
532 * - The 1D block-grid contains as many blocks as super-clusters.
534 int num_threads_z = c_cudaPruneKernelJ4Concurrency;
535 int nblock = calc_nb_kernel_nblock(numSciInPart, nb->dev_info);
536 dim3 dim_block = dim3(c_clSize, c_clSize, num_threads_z);
537 dim3 dim_grid = dim3(nblock, 1, 1);
538 int shmem = calc_shmem_required_prune(num_threads_z);
542 fprintf(debug, "Pruning GPU kernel launch configuration:\n\tThread block: %ux%ux%u\n\t"
543 "\tGrid: %ux%u\n\t#Super-clusters/clusters: %d/%d (%d)\n"
545 dim_block.x, dim_block.y, dim_block.z,
546 dim_grid.x, dim_grid.y, numSciInPart*c_numClPerSupercl,
547 c_numClPerSupercl, plist->na_c,
551 void* kernel_args[5];
552 kernel_args[0] = adat;
553 kernel_args[1] = nbp;
554 kernel_args[2] = plist;
555 kernel_args[3] = &numParts;
556 kernel_args[4] = ∂
558 if (plist->haveFreshList)
560 cudaLaunchKernel((void *)nbnxn_kernel_prune_cuda<true>, dim_grid, dim_block, kernel_args, shmem, stream);
564 cudaLaunchKernel((void *)nbnxn_kernel_prune_cuda<false>, dim_grid, dim_block, kernel_args, shmem, stream);
566 CU_LAUNCH_ERR("k_pruneonly");
568 /* TODO: consider a more elegant way to track which kernel has been called
569 (combined or separate 1st pass prune, rolling prune). */
570 if (plist->haveFreshList)
572 plist->haveFreshList = false;
573 /* Mark that pruning has been done */
574 nb->timers->didPrune[iloc] = true;
578 /* Mark that rolling pruning has been done */
579 nb->timers->didRollingPrune[iloc] = true;
584 timer->closeTimingRegion(stream);
587 #if (defined(WIN32) || defined( _WIN32 ))
588 /* Windows: force flushing WDDM queue */
589 stat = cudaStreamQuery(stream);
593 void nbnxn_gpu_launch_cpyback(gmx_nbnxn_cuda_t *nb,
594 const nbnxn_atomdata_t *nbatom,
599 int adat_begin, adat_len; /* local/nonlocal offset and length used for xq and f */
601 /* determine interaction locality from atom locality */
602 int iloc = gpuAtomToInteractionLocality(aloc);
604 cu_atomdata_t *adat = nb->atdat;
605 cu_timers_t *t = nb->timers;
606 bool bDoTime = nb->bDoTime;
607 cudaStream_t stream = nb->stream[iloc];
609 bool bCalcEner = flags & GMX_FORCE_ENERGY;
610 bool bCalcFshift = flags & GMX_FORCE_VIRIAL;
612 /* don't launch non-local copy-back if there was no non-local work to do */
613 if (canSkipWork(nb, iloc))
618 getGpuAtomRange(adat, aloc, adat_begin, adat_len);
620 /* beginning of timed D2H section */
623 t->nb_d2h[iloc].openTimingRegion(stream);
626 /* With DD the local D2H transfer can only start after the non-local
627 kernel has finished. */
628 if (iloc == eintLocal && nb->bUseTwoStreams)
630 stat = cudaStreamWaitEvent(stream, nb->nonlocal_done, 0);
631 CU_RET_ERR(stat, "cudaStreamWaitEvent on nonlocal_done failed");
635 cu_copy_D2H_async(nbatom->out[0].f + adat_begin * 3, adat->f + adat_begin,
636 (adat_len)*sizeof(*adat->f), stream);
638 /* After the non-local D2H is launched the nonlocal_done event can be
639 recorded which signals that the local D2H can proceed. This event is not
640 placed after the non-local kernel because we want the non-local data
642 if (iloc == eintNonlocal)
644 stat = cudaEventRecord(nb->nonlocal_done, stream);
645 CU_RET_ERR(stat, "cudaEventRecord on nonlocal_done failed");
648 /* only transfer energies in the local stream */
654 cu_copy_D2H_async(nb->nbst.fshift, adat->fshift,
655 SHIFTS * sizeof(*nb->nbst.fshift), stream);
661 cu_copy_D2H_async(nb->nbst.e_lj, adat->e_lj,
662 sizeof(*nb->nbst.e_lj), stream);
663 cu_copy_D2H_async(nb->nbst.e_el, adat->e_el,
664 sizeof(*nb->nbst.e_el), stream);
670 t->nb_d2h[iloc].closeTimingRegion(stream);
674 void nbnxn_cuda_set_cacheconfig(const gmx_device_info_t *devinfo)
678 for (int i = 0; i < eelCuNR; i++)
680 for (int j = 0; j < evdwCuNR; j++)
682 if (devinfo->prop.major >= 3)
684 /* Default kernel on sm 3.x and later 32/32 kB Shared/L1 */
685 cudaFuncSetCacheConfig(nb_kfunc_ener_prune_ptr[i][j], cudaFuncCachePreferEqual);
686 cudaFuncSetCacheConfig(nb_kfunc_ener_noprune_ptr[i][j], cudaFuncCachePreferEqual);
687 cudaFuncSetCacheConfig(nb_kfunc_noener_prune_ptr[i][j], cudaFuncCachePreferEqual);
688 stat = cudaFuncSetCacheConfig(nb_kfunc_noener_noprune_ptr[i][j], cudaFuncCachePreferEqual);
692 /* On Fermi prefer L1 gives 2% higher performance */
693 /* Default kernel on sm_2.x 16/48 kB Shared/L1 */
694 cudaFuncSetCacheConfig(nb_kfunc_ener_prune_ptr[i][j], cudaFuncCachePreferL1);
695 cudaFuncSetCacheConfig(nb_kfunc_ener_noprune_ptr[i][j], cudaFuncCachePreferL1);
696 cudaFuncSetCacheConfig(nb_kfunc_noener_prune_ptr[i][j], cudaFuncCachePreferL1);
697 stat = cudaFuncSetCacheConfig(nb_kfunc_noener_noprune_ptr[i][j], cudaFuncCachePreferL1);
699 CU_RET_ERR(stat, "cudaFuncSetCacheConfig failed");