Gromacs
2024.4
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Information on how the virtual site work is divided over thread tasks.
Public Member Functions | |
ThreadingInfo () | |
Constructor, retrieves the number of threads to use from gmx_omp_nthreads.h. | |
int | numThreads () const |
Returns the number of threads to use for vsite operations. | |
const VsiteThread & | threadData (int threadIndex) const |
Returns the thread data for the given thread. | |
VsiteThread & | threadData (int threadIndex) |
Returns the thread data for the given thread. | |
const VsiteThread & | threadDataNonLocalDependent () const |
Returns the thread data for vsites that depend on non-local vsites. | |
VsiteThread & | threadDataNonLocalDependent () |
Returns the thread data for vsites that depend on non-local vsites. | |
void | setVirtualSites (ArrayRef< const InteractionList > ilist, ArrayRef< const t_iparams > iparams, int numAtoms, int homenr, ArrayRef< const ParticleType > ptype, bool useDomdec) |
Set VSites and distribute VSite work over threads, should be called after DD partitioning. | |