Gromacs  2018.8
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
Functions
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]nbvgThe group (local/non-local) to compute interaction for
[in]nbatThe atomdata for the interactions
[in]icNon-bonded interaction constants
[in]shiftVectorsThe PBC shift vectors
[in]forceFlagsFlags that tell what to compute
[in]clearFEnum that tells if to clear the force output buffer
[out]fshiftShift force output buffer
[out]vCoulombOutput buffer for Coulomb energies
[out]vVdwOutput buffer for Van der Waals energies