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bool | Nbnxm::useLjCombRule (int vdwType) |
| Returns true if LJ combination rules are used in the non-bonded kernels. More...
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static void | Nbnxm::init_ewald_coulomb_force_table (const EwaldCorrectionTables &tables, cl_nbparam_t *nbp, const gmx_device_runtime_data_t *runData) |
| Tabulates the Ewald Coulomb force and initializes the size/scale and the table GPU array. More...
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static void | Nbnxm::init_atomdata_first (cl_atomdata_t *ad, int ntypes, gmx_device_runtime_data_t *runData) |
| Initializes the atomdata structure first time, it only gets filled at pair-search.
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static void | Nbnxm::set_cutoff_parameters (cl_nbparam_t *nbp, const interaction_const_t *ic, const PairlistParams &listParams) |
| Copies all parameters related to the cut-off from ic to nbp.
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static void | Nbnxm::map_interaction_types_to_gpu_kernel_flavors (const interaction_const_t *ic, int combRule, int *gpu_eeltype, int *gpu_vdwtype) |
| Returns the kinds of electrostatics and Vdw OpenCL kernels that will be used. More...
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static void | Nbnxm::init_nbparam (cl_nbparam_t *nbp, const interaction_const_t *ic, const PairlistParams &listParams, const nbnxn_atomdata_t::Params &nbatParams, const gmx_device_runtime_data_t *runData) |
| Initializes the nonbonded parameter data structure.
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void | Nbnxm::gpu_pme_loadbal_update_param (const nonbonded_verlet_t *nbv, const interaction_const_t *ic) |
| This function is documented in the header file.
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static void | Nbnxm::init_plist (cl_plist_t *pl) |
| Initializes the pair list data structure.
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static void | Nbnxm::init_timings (gmx_wallclock_gpu_nbnxn_t *t) |
| Initializes the timings data structure.
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static void CL_CALLBACK | Nbnxm::ocl_notify_fn (const char *pErrInfo, const void *private_info, size_t cb, void *user_data) |
| OpenCL notification callback function.
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static void | Nbnxm::nbnxn_gpu_create_context (gmx_device_runtime_data_t *runtimeData, const gmx_device_info_t *devInfo, int rank) |
| Creates context for OpenCL GPU given by mygpu . More...
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static cl_kernel | Nbnxm::nbnxn_gpu_create_kernel (gmx_nbnxn_ocl_t *nb, const char *kernel_name) |
| Initializes the OpenCL kernel pointers of the nbnxn_ocl_ptr_t input data structure.
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static void | Nbnxm::nbnxn_ocl_clear_e_fshift (gmx_nbnxn_ocl_t *nb) |
| Clears nonbonded shift force output array and energy outputs on the GPU.
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static void | Nbnxm::nbnxn_gpu_init_kernels (gmx_nbnxn_ocl_t *nb) |
| Initializes the OpenCL kernel pointers of the nbnxn_ocl_ptr_t input data structure.
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static void | Nbnxm::nbnxn_ocl_init_const (gmx_nbnxn_ocl_t *nb, const interaction_const_t *ic, const PairlistParams &listParams, const nbnxn_atomdata_t::Params &nbatParams) |
| Initializes simulation constant data. More...
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gmx_nbnxn_gpu_t * | Nbnxm::gpu_init (const gmx_device_info_t *deviceInfo, const interaction_const_t *ic, const PairlistParams &listParams, const nbnxn_atomdata_t *nbat, int rank, gmx_bool bLocalAndNonlocal) |
| Initializes the data structures related to GPU nonbonded calculations. More...
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static void | Nbnxm::nbnxn_ocl_clear_f (gmx_nbnxn_ocl_t *nb, int natoms_clear) |
| Clears the first natoms_clear elements of the GPU nonbonded force output array.
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void | Nbnxm::gpu_clear_outputs (gmx_nbnxn_ocl_t *nb, bool computeVirial) |
| This function is documented in the header file.
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void | Nbnxm::gpu_init_pairlist (gmx_nbnxn_ocl_t *nb, const NbnxnPairlistGpu *h_plist, const InteractionLocality iloc) |
| This function is documented in the header file.
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void | Nbnxm::gpu_upload_shiftvec (gmx_nbnxn_ocl_t *nb, const nbnxn_atomdata_t *nbatom) |
| This function is documented in the header file.
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void | Nbnxm::gpu_init_atomdata (gmx_nbnxn_ocl_t *nb, const nbnxn_atomdata_t *nbat) |
| This function is documented in the header file.
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static void | Nbnxm::free_kernel (cl_kernel *kernel_ptr) |
| Releases an OpenCL kernel pointer.
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static void | Nbnxm::free_kernels (cl_kernel *kernels, int count) |
| Releases a list of OpenCL kernel pointers.
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static void | Nbnxm::free_gpu_device_runtime_data (gmx_device_runtime_data_t *runData) |
| Free the OpenCL runtime data (context and program). More...
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void | Nbnxm::gpu_free (gmx_nbnxn_ocl_t *nb) |
| This function is documented in the header file.
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gmx_wallclock_gpu_nbnxn_t * | Nbnxm::gpu_get_timings (gmx_nbnxn_ocl_t *nb) |
| This function is documented in the header file.
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void | Nbnxm::gpu_reset_timings (struct nonbonded_verlet_t *nbv) |
| Resets nonbonded GPU timings. More...
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int | Nbnxm::gpu_min_ci_balanced (gmx_nbnxn_ocl_t *nb) |
| This function is documented in the header file.
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gmx_bool | Nbnxm::gpu_is_kernel_ewald_analytical (const gmx_nbnxn_ocl_t *nb) |
| This function is documented in the header file.
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