gmx::NBParamGpu Struct Reference

#include <gromacs/nbnxm/gpu_types_common.h>

Description

Parameters required for the GPU nonbonded calculations.

Public Attributes
enum ElecType	elecType
	type of electrostatics
enum VdwType	vdwType
	type of VdW impl.
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 subtracted 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	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.
DeviceBuffer< Float2 >	nbfp {}
	nonbonded parameter table with 6*C6/12*C12 pairs per atom type-pair, ntype^2 elements
DeviceTexture	nbfp_texobj
	texture object bound to nbfp
DeviceBuffer< Float2 >	nbfp_comb {}
	nonbonded parameter table per atom type, ntype elements
DeviceTexture	nbfp_comb_texobj
	texture object bound to nbfp_comb
float	coulomb_tab_scale
	table scale/spacing
DeviceBuffer< float >	coulomb_tab {}
	pointer to the table in the device memory
DeviceTexture	coulomb_tab_texobj
	texture object bound to coulomb_tab
bool	bFepGpuNonBonded = false
	whether running nonbonded free energy calculations on GPU
float	alphaCoul = 0.0
float	alphaVdw = 0.0
int	lambdaPower = 0
float	sigma6WithInvalidSigma = 0.0
float	sigma6Minimum = 0.0
float	lambdaCoul = 0.0
float	lambdaVdw = 0.0
DeviceBuffer< float >	allLambdaCoul
DeviceBuffer< float >	allLambdaVdw

---

The documentation for this struct was generated from the following file:

• src/gromacs/nbnxm/gpu_types_common.h