Gromacs
2025-dev-20240812-545ca5b
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#include <gromacs/nbnxm/pairlist.h>
Cluster pairlist type for use on CPUs.
Public Member Functions | |
NbnxnPairlistCpu (int iClusterSize) | |
Public Attributes | |
gmx_cache_protect_t | cp0 |
Cache protection. | |
int | na_ci |
The number of atoms per i-cluster. | |
int | na_cj |
The number of atoms per j-cluster. | |
real | rlist |
The radius for constructing the list. | |
FastVector< nbnxn_ci_t > | ci |
The i-cluster list. | |
FastVector< nbnxn_ci_t > | ciOuter |
The outer, unpruned i-cluster list. | |
JClusterList | cj |
The j-cluster list. | |
FastVector< nbnxn_cj_t > | cjOuter |
The outer, unpruned j-cluster list. | |
int | ncjInUse |
The number of j-clusters that are used by ci entries in this list, will be <= cj.list.size() | |
std::unique_ptr < NbnxmPairlistCpuWork > | work |
Working data storage for list construction. | |
gmx_cache_protect_t | cp1 |
Cache protection. | |