Gromacs
2020.2
|
Functions | |
bool | isPairInteraction (int ftype) |
Return true if ftype is an explicit pair-listed LJ or COULOMB interaction type: bonded LJ (usually 1-4), or special listed non-bonded for FEP. | |
void | zero_thread_output (f_thread_t *f_t) |
Zero thread-local output buffers. | |
void | reduce_thread_forces (int n, gmx::ArrayRef< gmx::RVec > force, const bonded_threading_t *bt, int nthreads) |
Reduce thread-local force buffers. | |
void | reduce_thread_output (int n, gmx::ForceWithShiftForces *forceWithShiftForces, real *ener, gmx_grppairener_t *grpp, real *dvdl, const bonded_threading_t *bt, const gmx::StepWorkload &stepWork) |
Reduce thread-local forces, shift forces and energies. | |
BondedKernelFlavor | selectBondedKernelFlavor (const gmx::StepWorkload &stepWork, const bool useSimdKernels, const bool havePerturbedInteractions) |
Returns the bonded kernel flavor. More... | |
real | calc_one_bond (int thread, int ftype, const t_idef *idef, const WorkDivision &workDivision, const rvec x[], rvec4 f[], rvec fshift[], const t_forcerec *fr, const t_pbc *pbc, const t_graph *g, gmx_grppairener_t *grpp, t_nrnb *nrnb, const real *lambda, real *dvdl, const t_mdatoms *md, t_fcdata *fcd, const gmx::StepWorkload &stepWork, int *global_atom_index) |
Calculate one element of the list of bonded interactions for this thread. | |
BondedKernelFlavor anonymous_namespace{listed_forces.cpp}::selectBondedKernelFlavor | ( | const gmx::StepWorkload & | stepWork, |
const bool | useSimdKernels, | ||
const bool | havePerturbedInteractions | ||
) |
Returns the bonded kernel flavor.
Note that energies are always requested when the virial is requested (performance gain would be small). Note that currently we do not have bonded kernels that do not compute forces.