Gromacs
2021.7
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Declare common functions for NBNXM GPU data management.
Functions | |
void | Nbnxm::init_ewald_coulomb_force_table (const EwaldCorrectionTables &tables, NBParamGpu *nbp, const DeviceContext &deviceContext) |
Tabulates the Ewald Coulomb force and initializes the size/scale and the table GPU array. More... | |
int | Nbnxm::nbnxn_gpu_pick_ewald_kernel_type (const interaction_const_t gmx_unused &ic, const DeviceInformation &deviceInfo) |
Selects the Ewald kernel type, analytical or tabulated, single or twin cut-off. | |
void | Nbnxm::set_cutoff_parameters (NBParamGpu *nbp, const interaction_const_t *ic, const PairlistParams &listParams) |
Copies all parameters related to the cut-off from ic to nbp. | |
void | Nbnxm::init_plist (gpu_plist *pl) |
Initializes the pair list data structure. | |
void | Nbnxm::init_timings (gmx_wallclock_gpu_nbnxn_t *t) |
Initializes the timings data structure. | |