Gromacs
2022-beta1
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#include <gromacs/nbnxm/gpu_types_common.h>
GPU pair list structure.
Public Attributes | |
int | na_c |
number of atoms per cluster | |
int | nsci |
size of sci, # of i clusters in the list | |
int | sci_nalloc |
allocation size of sci | |
DeviceBuffer< nbnxn_sci_t > | sci |
list of i-cluster ("super-clusters") | |
int | ncj4 |
total # of 4*j clusters | |
int | cj4_nalloc |
allocation size of cj4 | |
DeviceBuffer< nbnxn_cj4_t > | cj4 |
4*j cluster list, contains j cluster number and index into the i cluster list | |
int | nimask |
of 4*j clusters * # of warps | |
int | imask_nalloc |
allocation size of imask | |
DeviceBuffer< unsigned int > | imask |
imask for 2 warps for each 4*j cluster group | |
DeviceBuffer< nbnxn_excl_t > | excl |
atom interaction bits | |
int | nexcl |
count for excl | |
int | excl_nalloc |
allocation size of excl | |
bool | haveFreshList |
true after search, indicates that initial pruning with outer pruning is needed | |
int | rollingPruningNumParts |
the number of parts/steps over which one cycle of rolling pruning takes places | |
int | rollingPruningPart |
the next part to which the rolling pruning needs to be applied | |