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Gromacs
2026.0-dev-20251119-5f0a571d
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#include <gromacs/nbnxm/gpu_types_common.h>
Sorted pair list on GPU and data required for performing the sorting.
Public Member Functions | |
| GpuPairlistSorting (const GpuPairlistSorting &)=delete | |
| Do not allow copy construct. | |
| GpuPairlistSorting (GpuPairlistSorting &&)=delete | |
| Do not allow move construct until device buffers have ownership semantics. | |
| GpuPairlistSorting & | operator= (const GpuPairlistSorting &)=delete |
| Do not allow copy assign. | |
| GpuPairlistSorting & | operator= (GpuPairlistSorting &&)=delete |
| Do not allow move assign until device buffers have ownership semantics. | |
Public Attributes | |
| int | nscanTemporary = -1 |
| size of scanTemporary, working array used for exclusive prefix sum calculation | |
| int | scanTemporaryNalloc = -1 |
| allocation size of scanTemporary | |
| DeviceBuffer< char > | scanTemporary = nullptr |
| Temporary data of scan algorithm. | |
| int | nsciHistogram = -1 |
| number of buckets in histogram | |
| int | sciHistogramNalloc = -1 |
| allocation size of sciHistogram | |
| DeviceBuffer< int > | sciHistogram = nullptr |
| Histogram of sci nsp. | |
| int | nsciOffset = -1 |
| size of sciOffset, number of histogram buckets | |
| int | sciOffsetNalloc = -1 |
| allocation size of sciOffset | |
| DeviceBuffer< int > | sciOffset = nullptr |
| Sci offset, the exclusive prefix sum of sciHistogram. | |
| int | nsciCounted = -1 |
| size of sci, # of i clusters in the list | |
| int | sciCountedNalloc = -1 |
| allocation size of sci | |
| DeviceBuffer< int > | sciCount = nullptr |
| list of imask counts of sorted i-cluster ("super-clusters") | |
| int | nsciSorted = -1 |
| size of sci, # of i clusters in the list | |
| int | sciSortedNalloc = -1 |
| allocation size of sci | |
| DeviceBuffer< nbnxn_sci_t > | sciSorted = nullptr |
| list of sorted i-cluster ("super-clusters") | |
1.8.5