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Gromacs
2018.8
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Gromacs
2018.8
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#include <gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_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 | |
| nbnxn_sci_t * | sci |
| list of i-cluster ("super-clusters") | |
| int | ncj4 |
| total # of 4*j clusters | |
| int | cj4_nalloc |
| allocation size of cj4 | |
| 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 | |
| unsigned int * | imask |
| imask for 2 warps for each 4*j cluster group | |
| nbnxn_excl_t * | excl |
| atom interaction bits | |
| 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 | |
1.8.5