[CP2K-user] subroutine "compute_max_radius" is taking about 1/4 of the total time of a geometry optimization

[Hans Pabst]

The CP2K/master accelerated compute_max_radius computations. This 
discussion pointed out the root cause of compute_max_radius being a hotspot 
(because of unnecessary/duplicated atomic kinds). However, the 
restart/input file attached earlier improved by ~1.7x (wall time) when 
comparing current CP2K/master vs. CP2K at the point of this discussion.
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