Here we present the revised and newly rewritten version of our earlier published CAVE package (Buša et al., 2010) which was originally written in FORTRAN. The package has been rewritten in C language, the algorithm has been parallelized and implemented using OpenCL. This makes the program convenient to run on platforms with Graphical Processing Units (GPUs). Improvements include also some modifications/optimizations of the original algorithm. A considerable improvement in the performance of t...
Title of program: CAVE-CL, CAVE C
Catalogue Id: AEHC_v2_0
Nature of problem
Molecular structure analysis.
Versions of this program held in the CPC repository in Mendeley Data
AEHC_v1_0; CAVE; 10.1016/j.cpc.2010.08.032
AEHC_v2_0; CAVE-CL, CAVE C; 10.1016/j.cpc.2014.12.017
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)