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static void | Nbnxm::init_atomdata_first (cl_atomdata_t *ad, int ntypes, const DeviceContext &deviceContext) |
| Initializes the atomdata structure first time, it only gets filled at pair-search.
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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, const DeviceContext &deviceContext) |
| Returns the kinds of electrostatics and Vdw OpenCL kernels that will be used. More...
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static void | Nbnxm::init_nbparam (NBParamGpu *nbp, const interaction_const_t *ic, const PairlistParams &listParams, const nbnxn_atomdata_t::Params &nbatParams, const DeviceContext &deviceContext) |
| Initializes the nonbonded parameter data structure.
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static cl_kernel | Nbnxm::nbnxn_gpu_create_kernel (NbnxmGpu *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 (NbnxmGpu *nb) |
| Clears nonbonded shift force output array and energy outputs on the GPU.
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static void | Nbnxm::nbnxn_gpu_init_kernels (NbnxmGpu *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 (cl_atomdata_t *atomData, NBParamGpu *nbParams, const interaction_const_t *ic, const PairlistParams &listParams, const nbnxn_atomdata_t::Params &nbatParams, const DeviceContext &deviceContext) |
| Initializes simulation constant data. More...
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NbnxmGpu * | Nbnxm::gpu_init (const gmx::DeviceStreamManager &deviceStreamManager, const interaction_const_t *ic, const PairlistParams &listParams, const nbnxn_atomdata_t *nbat, bool bLocalAndNonlocal) |
| Initializes the data structures related to GPU nonbonded calculations. More...
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static void | Nbnxm::nbnxn_ocl_clear_f (NbnxmGpu *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 (NbnxmGpu *nb, bool computeVirial) |
| Clears GPU outputs: nonbonded force, shift force and energy. More...
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void | Nbnxm::gpu_upload_shiftvec (NbnxmGpu *nb, const nbnxn_atomdata_t *nbatom) |
| Uploads shift vector to the GPU if the box is dynamic (otherwise just returns). More...
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void | Nbnxm::gpu_init_atomdata (NbnxmGpu *nb, const nbnxn_atomdata_t *nbat) |
| Initializes atom-data on the GPU, called at every pair search step. More...
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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::freeGpuProgram (cl_program program) |
| Free the OpenCL program. More...
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void | Nbnxm::gpu_free (NbnxmGpu *nb) |
| Frees all GPU resources used for the nonbonded calculations. More...
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int | Nbnxm::gpu_min_ci_balanced (NbnxmGpu *nb) |
| Calculates the minimum size of proximity lists to improve SM load balance with GPU non-bonded kernels. More...
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