GitLab

* Fixed issue that caused inefficient sorting when a block contained only one atom

* Add the fix to OpenCL and HIP

* Improved sorting of blocks when building neighbor list

* Improved block sorting for OpenCL

* Made sort keys more evenly distributed

* Use large blocks to optimize building the neighbor list

* Large blocks optimization for OpenCL

* Fix test failures

* Select whether to use large blocks based on system size

* Store bounding box sizes in half precision

* Work correctly in double precision mode

* Fixed potential invalid memory access

* Fixed exception

* Frames distance calculation as matrix multiplciation

* Adds comment explaining distance calculation

* Tunes launch bound for cuda11.2

* Simplifies the effective matrix multiplication
Co-authored-by: David Clark <daclark@nvidia.com>

* Changes name of NVRTC program

* Adds launch bounds for findInteractingBlocks

* Replaces launch bound parameter with named constant
Co-authored-by: David Clark <daclark@nvidia.com>

* Fixed range overflow with very large numbers of atoms

* More fixes to overflow with large numbers of atoms

* Fix test failures

Converted the array containing atom block indices for the neighbor list from ushort2 to int.  This removes the hard limit of 2 million atoms.