* Initialized using macros that can be overridden at compile-time (using #GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY).
*/
/*! @{ */
-const int c_oclPruneKernelJ4ConcurrencyDEFAULT = GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY_DEFAULT;
+const int c_oclPruneKernelJ4ConcurrencyDEFAULT = GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY_DEFAULT;
/*! @} */
/*! \brief Returns the j4 processing concurrency parameter for the vendor \p vendorId
* nbnxn_cuda.cu by the nb_*_kfunc_ptr function pointer table
* should match the order of enumerated types below.
*/
-enum eelOcl {
- eelOclCUT, eelOclRF, eelOclEWALD_TAB, eelOclEWALD_TAB_TWIN, eelOclEWALD_ANA, eelOclEWALD_ANA_TWIN, eelOclNR
+enum eelOcl
+{
+ eelOclCUT,
+ eelOclRF,
+ eelOclEWALD_TAB,
+ eelOclEWALD_TAB_TWIN,
+ eelOclEWALD_ANA,
+ eelOclEWALD_ANA_TWIN,
+ eelOclNR
};
/*! \brief VdW OpenCL kernel flavors.
* nbnxn_cuda.cu by the nb_*_kfunc_ptr function pointer table
* should match the order of enumerated types below.
*/
-enum evdwOcl {
- evdwOclCUT, evdwOclCUTCOMBGEOM, evdwOclCUTCOMBLB, evdwOclFSWITCH, evdwOclPSWITCH, evdwOclEWALDGEOM, evdwOclEWALDLB, evdwOclNR
+enum evdwOcl
+{
+ evdwOclCUT,
+ evdwOclCUTCOMBGEOM,
+ evdwOclCUTCOMBLB,
+ evdwOclFSWITCH,
+ evdwOclPSWITCH,
+ evdwOclEWALDGEOM,
+ evdwOclEWALDLB,
+ evdwOclNR
};
/*! \brief Pruning kernel flavors.
* The values correspond to the first call of the pruning post-list generation
* and the rolling pruning, respectively.
*/
-enum ePruneKind {
- epruneFirst, epruneRolling, ePruneNR
+enum ePruneKind
+{
+ epruneFirst,
+ epruneRolling,
+ ePruneNR
};
/*! \internal
*/
typedef struct cl_nb_staging
{
- float *e_lj; /**< LJ energy */
- float *e_el; /**< electrostatic energy */
- float (*fshift)[3]; /**< float3 buffer with shift forces */
+ float* e_lj; /**< LJ energy */
+ float* e_el; /**< electrostatic energy */
+ float (*fshift)[3]; /**< float3 buffer with shift forces */
} cl_nb_staging_t;
/*! \internal
*/
typedef struct cl_atomdata
{
- int natoms; /**< number of atoms */
- int natoms_local; /**< number of local atoms */
- int nalloc; /**< allocation size for the atom data (xq, f) */
+ int natoms; /**< number of atoms */
+ int natoms_local; /**< number of local atoms */
+ int nalloc; /**< allocation size for the atom data (xq, f) */
- cl_mem xq; /**< float4 buffer with atom coordinates + charges, size natoms */
+ cl_mem xq; /**< float4 buffer with atom coordinates + charges, size natoms */
- cl_mem f; /**< float3 buffer with force output array, size natoms */
- size_t f_elem_size; /**< Size in bytes for one element of f buffer */
+ cl_mem f; /**< float3 buffer with force output array, size natoms */
+ size_t f_elem_size; /**< Size in bytes for one element of f buffer */
- cl_mem e_lj; /**< LJ energy output, size 1 */
- cl_mem e_el; /**< Electrostatics energy input, size 1 */
+ cl_mem e_lj; /**< LJ energy output, size 1 */
+ cl_mem e_el; /**< Electrostatics energy input, size 1 */
- cl_mem fshift; /**< float3 buffer with shift forces */
- size_t fshift_elem_size; /**< Size in bytes for one element of fshift buffer */
+ cl_mem fshift; /**< float3 buffer with shift forces */
+ size_t fshift_elem_size; /**< Size in bytes for one element of fshift buffer */
- int ntypes; /**< number of atom types */
- cl_mem atom_types; /**< int buffer with atom type indices, size natoms */
- cl_mem lj_comb; /**< float2 buffer with sqrt(c6),sqrt(c12), size natoms */
+ int ntypes; /**< number of atom types */
+ cl_mem atom_types; /**< int buffer with atom type indices, size natoms */
+ cl_mem lj_comb; /**< float2 buffer with sqrt(c6),sqrt(c12), size natoms */
- cl_mem shift_vec; /**< float3 buffer with shifts values */
- size_t shift_vec_elem_size; /**< Size in bytes for one element of shift_vec buffer */
+ cl_mem shift_vec; /**< float3 buffer with shifts values */
+ size_t shift_vec_elem_size; /**< Size in bytes for one element of shift_vec buffer */
- cl_bool bShiftVecUploaded; /**< true if the shift vector has been uploaded */
+ cl_bool bShiftVecUploaded; /**< true if the shift vector has been uploaded */
} cl_atomdata_t;
/*! \internal
typedef struct cl_nbparam
{
- int eeltype; /**< type of electrostatics, takes values from #eelOcl */
- int vdwtype; /**< type of VdW impl., takes values from #evdwOcl */
+ int eeltype; /**< type of electrostatics, takes values from #eelOcl */
+ int vdwtype; /**< type of VdW impl., takes values from #evdwOcl */
- float epsfac; /**< charge multiplication factor */
- float c_rf; /**< Reaction-field/plain cutoff electrostatics const. */
- float two_k_rf; /**< Reaction-field electrostatics constant */
- float ewald_beta; /**< Ewald/PME parameter */
- float sh_ewald; /**< Ewald/PME correction term substracted from the direct-space potential */
- float sh_lj_ewald; /**< LJ-Ewald/PME correction term added to the correction potential */
- float ewaldcoeff_lj; /**< LJ-Ewald/PME coefficient */
+ float epsfac; /**< charge multiplication factor */
+ float c_rf; /**< Reaction-field/plain cutoff electrostatics const. */
+ float two_k_rf; /**< Reaction-field electrostatics constant */
+ float ewald_beta; /**< Ewald/PME parameter */
+ float sh_ewald; /**< Ewald/PME correction term substracted from the direct-space potential */
+ float sh_lj_ewald; /**< LJ-Ewald/PME correction term added to the correction potential */
+ float ewaldcoeff_lj; /**< LJ-Ewald/PME coefficient */
- float rcoulomb_sq; /**< Coulomb cut-off squared */
+ float rcoulomb_sq; /**< Coulomb cut-off squared */
- float rvdw_sq; /**< VdW cut-off squared */
- float rvdw_switch; /**< VdW switched cut-off */
- float rlistOuter_sq; /**< Full, outer pair-list cut-off squared */
- float rlistInner_sq; /**< Inner, dynamic pruned pair-list cut-off squared */
- bool useDynamicPruning; /**< True if we use dynamic pair-list pruning */
+ float rvdw_sq; /**< VdW cut-off squared */
+ float rvdw_switch; /**< VdW switched cut-off */
+ float rlistOuter_sq; /**< Full, outer pair-list cut-off squared */
+ float rlistInner_sq; /**< Inner, dynamic pruned pair-list cut-off squared */
+ bool useDynamicPruning; /**< True if we use dynamic pair-list pruning */
- shift_consts_t dispersion_shift; /**< VdW shift dispersion constants */
- shift_consts_t repulsion_shift; /**< VdW shift repulsion constants */
- switch_consts_t vdw_switch; /**< VdW switch constants */
+ shift_consts_t dispersion_shift; /**< VdW shift dispersion constants */
+ shift_consts_t repulsion_shift; /**< VdW shift repulsion constants */
+ switch_consts_t vdw_switch; /**< VdW switch constants */
/* LJ non-bonded parameters - accessed through texture memory */
- cl_mem nbfp_climg2d; /**< nonbonded parameter table with C6/C12 pairs per atom type-pair, 2*ntype^2 elements */
- cl_mem nbfp_comb_climg2d; /**< nonbonded parameter table per atom type, 2*ntype elements */
+ cl_mem nbfp_climg2d; /**< nonbonded parameter table with C6/C12 pairs per atom type-pair, 2*ntype^2 elements */
+ cl_mem nbfp_comb_climg2d; /**< nonbonded parameter table per atom type, 2*ntype elements */
/* Ewald Coulomb force table data - accessed through texture memory */
- float coulomb_tab_scale; /**< table scale/spacing */
- cl_mem coulomb_tab_climg2d; /**< pointer to the table in the device memory */
+ float coulomb_tab_scale; /**< table scale/spacing */
+ cl_mem coulomb_tab_climg2d; /**< pointer to the table in the device memory */
} cl_nbparam_t;
/*! \internal
typedef struct cl_nbparam_params
{
- int eeltype; /**< type of electrostatics, takes values from #eelCu */
- int vdwtype; /**< type of VdW impl., takes values from #evdwCu */
+ int eeltype; /**< type of electrostatics, takes values from #eelCu */
+ int vdwtype; /**< type of VdW impl., takes values from #evdwCu */
- float epsfac; /**< charge multiplication factor */
- float c_rf; /**< Reaction-field/plain cutoff electrostatics const. */
- float two_k_rf; /**< Reaction-field electrostatics constant */
- float ewald_beta; /**< Ewald/PME parameter */
- float sh_ewald; /**< Ewald/PME correction term substracted from the direct-space potential */
- float sh_lj_ewald; /**< LJ-Ewald/PME correction term added to the correction potential */
- float ewaldcoeff_lj; /**< LJ-Ewald/PME coefficient */
+ float epsfac; /**< charge multiplication factor */
+ float c_rf; /**< Reaction-field/plain cutoff electrostatics const. */
+ float two_k_rf; /**< Reaction-field electrostatics constant */
+ float ewald_beta; /**< Ewald/PME parameter */
+ float sh_ewald; /**< Ewald/PME correction term substracted from the direct-space potential */
+ float sh_lj_ewald; /**< LJ-Ewald/PME correction term added to the correction potential */
+ float ewaldcoeff_lj; /**< LJ-Ewald/PME coefficient */
- float rcoulomb_sq; /**< Coulomb cut-off squared */
+ float rcoulomb_sq; /**< Coulomb cut-off squared */
- float rvdw_sq; /**< VdW cut-off squared */
- float rvdw_switch; /**< VdW switched cut-off */
- float rlistOuter_sq; /**< Full, outer pair-list cut-off squared */
- float rlistInner_sq; /**< Inner, dynamic pruned pair-list cut-off squared */
+ float rvdw_sq; /**< VdW cut-off squared */
+ float rvdw_switch; /**< VdW switched cut-off */
+ float rlistOuter_sq; /**< Full, outer pair-list cut-off squared */
+ float rlistInner_sq; /**< Inner, dynamic pruned pair-list cut-off squared */
shift_consts_t dispersion_shift; /**< VdW shift dispersion constants */
shift_consts_t repulsion_shift; /**< VdW shift repulsion constants */
switch_consts_t vdw_switch; /**< VdW switch constants */
/* Ewald Coulomb force table data - accessed through texture memory */
- float coulomb_tab_scale; /**< table scale/spacing */
+ float coulomb_tab_scale; /**< table scale/spacing */
} cl_nbparam_params_t;
*/
struct gmx_nbnxn_ocl_t
{
- const gmx_device_info_t *dev_info; /**< OpenCL device information */
- struct gmx_device_runtime_data_t *dev_rundata; /**< OpenCL runtime data (context, kernels) */
+ const gmx_device_info_t* dev_info; /**< OpenCL device information */
+ struct gmx_device_runtime_data_t* dev_rundata; /**< OpenCL runtime data (context, kernels) */
/**< Pointers to non-bonded kernel functions
* organized similar with nb_kfunc_xxx arrays in nbnxn_ocl.cpp */
///@{
- cl_kernel kernel_noener_noprune_ptr[eelOclNR][evdwOclNR];
- cl_kernel kernel_ener_noprune_ptr[eelOclNR][evdwOclNR];
- cl_kernel kernel_noener_prune_ptr[eelOclNR][evdwOclNR];
- cl_kernel kernel_ener_prune_ptr[eelOclNR][evdwOclNR];
+ cl_kernel kernel_noener_noprune_ptr[eelOclNR][evdwOclNR];
+ cl_kernel kernel_ener_noprune_ptr[eelOclNR][evdwOclNR];
+ cl_kernel kernel_noener_prune_ptr[eelOclNR][evdwOclNR];
+ cl_kernel kernel_ener_prune_ptr[eelOclNR][evdwOclNR];
///@}
- cl_kernel kernel_pruneonly[ePruneNR]; /**< prune kernels, ePruneKind defined the kernel kinds */
+ cl_kernel kernel_pruneonly[ePruneNR]; /**< prune kernels, ePruneKind defined the kernel kinds */
- bool bPrefetchLjParam; /**< true if prefetching fg i-atom LJ parameters should be used in the kernels */
+ bool bPrefetchLjParam; /**< true if prefetching fg i-atom LJ parameters should be used in the kernels */
/**< auxiliary kernels implementing memset-like functions */
///@{
- cl_kernel kernel_memset_f;
- cl_kernel kernel_memset_f2;
- cl_kernel kernel_memset_f3;
- cl_kernel kernel_zero_e_fshift;
+ cl_kernel kernel_memset_f;
+ cl_kernel kernel_memset_f2;
+ cl_kernel kernel_memset_f3;
+ cl_kernel kernel_zero_e_fshift;
///@}
- cl_bool bUseTwoStreams; /**< true if doing both local/non-local NB work on GPU */
- cl_bool bNonLocalStreamActive; /**< true indicates that the nonlocal_done event was enqueued */
+ cl_bool bUseTwoStreams; /**< true if doing both local/non-local NB work on GPU */
+ cl_bool bNonLocalStreamActive; /**< true indicates that the nonlocal_done event was enqueued */
- cl_atomdata_t *atdat; /**< atom data */
- cl_nbparam_t *nbparam; /**< parameters required for the non-bonded calc. */
- gmx::EnumerationArray<Nbnxm::InteractionLocality, cl_plist_t *> plist; /**< pair-list data structures (local and non-local) */
- cl_nb_staging_t nbst; /**< staging area where fshift/energies get downloaded */
+ cl_atomdata_t* atdat; /**< atom data */
+ cl_nbparam_t* nbparam; /**< parameters required for the non-bonded calc. */
+ gmx::EnumerationArray<Nbnxm::InteractionLocality, cl_plist_t*> plist; /**< pair-list data structures (local and non-local) */
+ cl_nb_staging_t nbst; /**< staging area where fshift/energies get downloaded */
- gmx::EnumerationArray<Nbnxm::InteractionLocality, cl_command_queue> stream; /**< local and non-local GPU queues */
+ gmx::EnumerationArray<Nbnxm::InteractionLocality, cl_command_queue> stream; /**< local and non-local GPU queues */
/** events used for synchronization */
- cl_event nonlocal_done; /**< event triggered when the non-local non-bonded kernel
- is done (and the local transfer can proceed) */
- cl_event misc_ops_and_local_H2D_done; /**< event triggered when the tasks issued in
- the local stream that need to precede the
- non-local force calculations are done
- (e.g. f buffer 0-ing, local x/q H2D) */
+ cl_event nonlocal_done; /**< event triggered when the non-local non-bonded kernel
+ is done (and the local transfer can proceed) */
+ cl_event misc_ops_and_local_H2D_done; /**< event triggered when the tasks issued in
+ the local stream that need to precede the
+ non-local force calculations are done
+ (e.g. f buffer 0-ing, local x/q H2D) */
//! True if there has been local/nonlocal GPU work, either bonded or nonbonded, scheduled
// to be executed in the current domain. As long as bonded work is not split up into
gmx::EnumerationArray<Nbnxm::InteractionLocality, bool> haveWork;
- cl_bool bDoTime; /**< True if event-based timing is enabled. */
- cl_timers_t *timers; /**< OpenCL event-based timers. */
- struct gmx_wallclock_gpu_nbnxn_t *timings; /**< Timing data. TODO: deprecate this and query timers for accumulated data instead */
+ cl_bool bDoTime; /**< True if event-based timing is enabled. */
+ cl_timers_t* timers; /**< OpenCL event-based timers. */
+ struct gmx_wallclock_gpu_nbnxn_t* timings; /**< Timing data. TODO: deprecate this and query timers for accumulated data instead */
};
-#endif /* NBNXN_OPENCL_TYPES_H */
+#endif /* NBNXN_OPENCL_TYPES_H */
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