Gromacs
2020
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#include <gromacs/listed_forces/listed_internal.h>
struct contain all data for bonded force threading
Public Member Functions | |
bonded_threading_t (int numThreads, int numEnergyGroups) | |
Constructor. | |
Public Attributes | |
int | nthreads |
Number of threads to be used for bondeds. | |
std::vector< std::unique_ptr < f_thread_t > > | f_t |
Force/energy data per thread, size nthreads, stored in unique_ptr to allow thread local allocation. | |
int | nblock_used |
The number of force blocks to reduce. | |
std::vector< int > | block_index |
Index of size nblock_used into mask. | |
std::vector< gmx_bitmask_t > | mask |
Mask array, one element corresponds to a block of reduction_block_size atoms of the force array, bit corresponding to thread indices set if a thread writes to that block. | |
bool | haveBondeds |
true if we have and thus need to reduce bonded forces | |
int | max_nthread_uniform |
Maximum thread count for uniform distribution of bondeds over threads. | |
WorkDivision | workDivision |
The division of work in the t_list over threads. | |
WorkDivision | foreignLambdaWorkDivision |
Work division for free-energy foreign lambda calculations, always uses 1 thread. | |