Gromacs
2018.8
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#include <gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_types.h>
Pair list data.
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 | |
cl_mem | sci |
list of i-cluster ("super-clusters"). More... | |
int | ncj4 |
total # of 4*j clusters | |
int | cj4_nalloc |
allocation size of cj4 | |
cl_mem | cj4 |
4*j cluster list, contains j cluster number and index into the i cluster list. More... | |
int | nimask |
of 4*j clusters * # of warps | |
int | imask_nalloc |
allocation size of imask | |
cl_mem | imask |
imask for 2 warps for each 4*j cluster group | |
cl_mem | excl |
atom interaction bits It contains elements of type nbnxn_excl_t | |
int | nexcl |
count for excl | |
int | excl_nalloc |
allocation size of excl | |
bool | haveFreshList |
true after search, indictes that initial pruning with outer prunning is needed | |
int | rollingPruningNumParts |
the number of parts/steps over which one cyle of roling pruning takes places | |
int | rollingPruningPart |
the next part to which the roling pruning needs to be applied | |
cl_mem cl_plist::cj4 |
4*j cluster list, contains j cluster number and index into the i cluster list.
It contains elements of type nbnxn_cj4_t
cl_mem cl_plist::sci |
list of i-cluster ("super-clusters").
It contains elements of type nbnxn_sci_t