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39 * Data types used internally in the nbnxm_ocl module.
41 * \author Anca Hamuraru <anca@streamcomputing.eu>
42 * \author Szilárd Páll <pszilard@kth.se>
43 * \ingroup module_nbnxm
46 #ifndef GMX_NBNXM_NBNXM_OPENCL_TYPES_H
47 #define GMX_NBNXM_NBNXM_OPENCL_TYPES_H
49 #include "gromacs/gpu_utils/devicebuffer.h"
50 #include "gromacs/gpu_utils/gmxopencl.h"
51 #include "gromacs/gpu_utils/gputraits_ocl.h"
52 #include "gromacs/gpu_utils/oclutils.h"
53 #include "gromacs/mdtypes/interaction_const.h"
54 #include "gromacs/nbnxm/gpu_types_common.h"
55 #include "gromacs/nbnxm/nbnxm.h"
56 #include "gromacs/nbnxm/nbnxm_gpu.h"
57 #include "gromacs/nbnxm/pairlist.h"
58 #include "gromacs/utility/enumerationhelpers.h"
59 #include "gromacs/utility/fatalerror.h"
60 #include "gromacs/utility/real.h"
62 #include "nbnxm_ocl_consts.h"
64 struct gmx_wallclock_gpu_nbnxn_t
;
66 /* kernel does #include "gromacs/math/utilities.h" */
67 /* Move the actual useful stuff here: */
70 #define M_FLOAT_1_SQRTPI 0.564189583547756f
73 /*! \brief Constants for platform-dependent defaults for the prune kernel's j4 processing concurrency.
75 * Initialized using macros that can be overridden at compile-time (using #GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY).
78 const int c_oclPruneKernelJ4ConcurrencyDEFAULT
= GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY_DEFAULT
;
81 /*! \brief Pruning kernel flavors.
83 * The values correspond to the first call of the pruning post-list generation
84 * and the rolling pruning, respectively.
94 * \brief Staging area for temporary data downloaded from the GPU.
96 * The energies/shift forces get downloaded here first, before getting added
97 * to the CPU-side aggregate values.
102 float* e_lj
= nullptr;
103 //! electrostatic energy
104 float* e_el
= nullptr;
105 //! float3 buffer with shift forces
106 float (*fshift
)[3] = nullptr;
110 * \brief Nonbonded atom data - both inputs and outputs.
112 typedef struct cl_atomdata
116 //! number of local atoms
118 //! allocation size for the atom data (xq, f)
121 //! float4 buffer with atom coordinates + charges, size natoms
122 DeviceBuffer
<float> xq
;
124 //! float3 buffer with force output array, size natoms
125 DeviceBuffer
<float> f
;
127 //! LJ energy output, size 1
128 DeviceBuffer
<float> e_lj
;
129 //! Electrostatics energy input, size 1
130 DeviceBuffer
<float> e_el
;
132 //! float3 buffer with shift forces
133 DeviceBuffer
<float> fshift
;
135 //! number of atom types
137 //! int buffer with atom type indices, size natoms
138 DeviceBuffer
<int> atom_types
;
139 //! float2 buffer with sqrt(c6),sqrt(c12), size natoms
140 DeviceBuffer
<float> lj_comb
;
142 //! float3 buffer with shifts values
143 DeviceBuffer
<float> shift_vec
;
145 //! true if the shift vector has been uploaded
146 bool bShiftVecUploaded
;
150 * \brief Data structure shared between the OpenCL device code and OpenCL host code
152 * Must not contain OpenCL objects (buffers)
153 * TODO: review, improve */
154 typedef struct cl_nbparam_params
157 //! type of electrostatics, takes values from #eelType
159 //! type of VdW impl., takes values from #evdwType
162 //! charge multiplication factor
164 //! Reaction-field/plain cutoff electrostatics const.
166 //! Reaction-field electrostatics constant
168 //! Ewald/PME parameter
170 //! Ewald/PME correction term substracted from the direct-space potential
172 //! LJ-Ewald/PME correction term added to the correction potential
174 //! LJ-Ewald/PME coefficient
177 //! Coulomb cut-off squared
180 //! VdW cut-off squared
182 //! VdW switched cut-off
184 //! Full, outer pair-list cut-off squared
186 //! Inner, dynamic pruned pair-list cut-off squared
189 //! VdW shift dispersion constants
190 shift_consts_t dispersion_shift
;
191 //! VdW shift repulsion constants
192 shift_consts_t repulsion_shift
;
193 //! VdW switch constants
194 switch_consts_t vdw_switch
;
196 /* Ewald Coulomb force table data - accessed through texture memory */
197 //! table scale/spacing
198 float coulomb_tab_scale
;
199 } cl_nbparam_params_t
;
203 * \brief Pair list data.
205 using cl_plist_t
= Nbnxm::gpu_plist
;
208 * \brief Typedef of actual timer type.
210 typedef struct Nbnxm::gpu_timers_t cl_timers_t
;
213 * \brief Main data structure for OpenCL nonbonded force calculations.
217 /* \brief OpenCL device context
219 * \todo Make it constant reference, once NbnxmGpu is a proper class.
221 const DeviceContext
* deviceContext_
;
222 //! OpenCL runtime data (context, kernels)
223 struct gmx_device_runtime_data_t
* dev_rundata
= nullptr;
225 /**< Pointers to non-bonded kernel functions
226 * organized similar with nb_kfunc_xxx arrays in nbnxn_ocl.cpp */
228 cl_kernel kernel_noener_noprune_ptr
[eelTypeNR
][evdwTypeNR
] = { { nullptr } };
229 cl_kernel kernel_ener_noprune_ptr
[eelTypeNR
][evdwTypeNR
] = { { nullptr } };
230 cl_kernel kernel_noener_prune_ptr
[eelTypeNR
][evdwTypeNR
] = { { nullptr } };
231 cl_kernel kernel_ener_prune_ptr
[eelTypeNR
][evdwTypeNR
] = { { nullptr } };
233 //! prune kernels, ePruneKind defined the kernel kinds
234 cl_kernel kernel_pruneonly
[ePruneNR
] = { nullptr };
236 //! true if prefetching fg i-atom LJ parameters should be used in the kernels
237 bool bPrefetchLjParam
= false;
239 /**< auxiliary kernels implementing memset-like functions */
241 cl_kernel kernel_memset_f
= nullptr;
242 cl_kernel kernel_memset_f2
= nullptr;
243 cl_kernel kernel_memset_f3
= nullptr;
244 cl_kernel kernel_zero_e_fshift
= nullptr;
247 //! true if doing both local/non-local NB work on GPU
248 bool bUseTwoStreams
= false;
249 //! true indicates that the nonlocal_done event was enqueued
250 bool bNonLocalStreamActive
= false;
253 cl_atomdata_t
* atdat
= nullptr;
254 //! parameters required for the non-bonded calc.
255 NBParamGpu
* nbparam
= nullptr;
256 //! pair-list data structures (local and non-local)
257 gmx::EnumerationArray
<Nbnxm::InteractionLocality
, cl_plist_t
*> plist
= { nullptr };
258 //! staging area where fshift/energies get downloaded
261 //! local and non-local GPU queues
262 gmx::EnumerationArray
<Nbnxm::InteractionLocality
, const DeviceStream
*> deviceStreams
;
264 /*! \brief Events used for synchronization */
266 /*! \brief Event triggered when the non-local non-bonded
267 * kernel is done (and the local transfer can proceed) */
268 cl_event nonlocal_done
= nullptr;
269 /*! \brief Event triggered when the tasks issued in the local
270 * stream that need to precede the non-local force or buffer
271 * operation calculations are done (e.g. f buffer 0-ing, local
272 * x/q H2D, buffer op initialization in local stream that is
273 * required also by nonlocal stream ) */
274 cl_event misc_ops_and_local_H2D_done
= nullptr;
277 //! True if there has been local/nonlocal GPU work, either bonded or nonbonded, scheduled
278 // to be executed in the current domain. As long as bonded work is not split up into
279 // local/nonlocal, if there is bonded GPU work, both flags will be true.
280 gmx::EnumerationArray
<Nbnxm::InteractionLocality
, bool> haveWork
;
283 //! True if event-based timing is enabled.
284 bool bDoTime
= false;
285 //! OpenCL event-based timers.
286 cl_timers_t
* timers
= nullptr;
287 //! Timing data. TODO: deprecate this and query timers for accumulated data instead
288 gmx_wallclock_gpu_nbnxn_t
* timings
= nullptr;
291 #endif /* NBNXN_OPENCL_TYPES_H */