nbnxn_kernel_cpu.h File Reference

#include "gromacs/math/vectypes.h"
#include "gromacs/utility/real.h"

Include dependency graph for nbnxn_kernel_cpu.h:

Description

Declares the nbnxn pair interaction kernel dispatcher.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Functions
void	nbnxn_kernel_cpu (nonbonded_verlet_group_t *nbvg, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, rvec *shiftVectors, int forceFlags, int clearF, real *fshift, real *vCoulomb, real *vVdw)
	Dispatches the non-bonded N versus M atom cluster CPU kernels. More...

Function Documentation

void nbnxn_kernel_cpu	(	nonbonded_verlet_group_t *	nbvg,
		const nbnxn_atomdata_t *	nbat,
		const interaction_const_t *	ic,
		rvec *	shiftVectors,
		int	forceFlags,
		int	clearF,
		real *	fshift,
		real *	vCoulomb,
		real *	vVdw
	)

Dispatches the non-bonded N versus M atom cluster CPU kernels.

OpenMP parallelization is performed within this function. Energy reduction, but not force and shift force reduction, is performed within this function.

Parameters

[in,out]	nbvg	The group (local/non-local) to compute interaction for
[in]	nbat	The atomdata for the interactions
[in]	ic	Non-bonded interaction constants
[in]	shiftVectors	The PBC shift vectors
[in]	forceFlags	Flags that tell what to compute
[in]	clearF	Enum that tells if to clear the force output buffer
[out]	fshift	Shift force output buffer
[out]	vCoulomb	Output buffer for Coulomb energies
[out]	vVdw	Output buffer for Van der Waals energies