Bug in repulsion energy tapering for OpenMP in erepel3

TinkerTools / tinker

Tinker: Software Tools for Molecular Design

https://dasher.wustl.edu/tinker/

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Bug in repulsion energy tapering for OpenMP in erepel3 #56

Closed JoshRackers closed 4 years ago

JoshRackers commented 4 years ago

The tapering coefficients were left out of the list of shared OMP variables, leading to an error in the repulsion energy taper. These have been added and the bug should be fixed!

jayponder commented 4 years ago

Thanks!