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Gromacs
2026.0-dev-20251111-8c1ac59
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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 (const gmx::EnumerationArray< InteractionFunction, 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. | |
1.8.5