Gromacs
2025-dev-20240508-5d2129b
|
#include "gromacs/math/functions.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/nbnxm/nbnxm.h"
#include "gromacs/simd/simd.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxassert.h"
#include "pairlist.h"
Declares the geometry-related functionality.
Functions | |
static int | get_2log (int n) |
Returns the base-2 log of n.
| |
static constexpr int | Nbnxm::sc_iClusterSize (const KernelType kernelType) |
The nbnxn i-cluster size in atoms for the given NBNxM kernel type. | |
static constexpr int | Nbnxm::sc_jClusterSize (const KernelType kernelType) |
The nbnxn j-cluster size in atoms for the given NBNxM kernel type. More... | |
static constexpr bool | Nbnxm::kernelTypeUsesSimplePairlist (const KernelType kernelType) |
Returns whether the pair-list corresponding to nb_kernel_type is simple. | |
static constexpr bool | Nbnxm::kernelTypeIsSimd (const KernelType kernelType) |
Returns whether a SIMD kernel is in use. | |
real | nbnxmPairlistVolumeRadiusIncrease (bool useGpu, real atomDensity) |
Returns the increase in pairlist radius when including volume of pairs beyond rlist. More... | |
real | nbnxn_get_rlist_effective_inc (int clusterSize, const gmx::RVec &averageClusterBoundingBox) |
Returns the effective list radius of the pair-list. More... | |
Variables | |
static constexpr int | Nbnxm::c_nbnxnGpuExclSize |
The fixed size of the exclusion mask array for a half GPU cluster pair. More... | |
Returns the increase in pairlist radius when including volume of pairs beyond rlist.
Due to the cluster size the total volume of the pairlist is (much) more than 4/3*pi*rlist^3. This function returns the increase in radius required to match the volume of the pairlist including the atoms pairs that are beyond rlist.
Returns the effective list radius of the pair-list.
Due to the cluster size the effective pair-list is longer than that of a simple atom pair-list. This function gives the extra distance.