Gromacs
2025.0-dev-20241009-5c23d5f
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#include <gromacs/nbnxm/pairlistwork.h>
Working data for the actual i-supercell during pair search.
Classes | |
struct | IClusterData |
Struct for storing coordinates and bounding box for an i-entry during search. More... | |
Public Member Functions | |
NbnxmPairlistCpuWork (const int iClusterSize) | |
Public Attributes | |
gmx_cache_protect_t | cp0 |
Protect data from cache pollution between threads. | |
IClusterData | iClusterData |
Work data for generating an IEntry in the pairlist. | |
std::vector< nbnxn_cj_t > | cj |
Temporary j-cluster list, used for sorting on exclusions. | |
int | ncj_noq = 0 |
Nr. of cluster pairs without Coulomb for flop counting. | |
int | ncj_hlj = 0 |
Nr. of cluster pairs with 1/2 LJ for flop count. | |
gmx_cache_protect_t | cp1 |
Protect data from cache pollution between threads. | |