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Commit 5d3dc24d authored by Kurt A. O'Hearn's avatar Kurt A. O'Hearn
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PG-PuReMD: fix cross-stream race conditions on intermediary force calculation... 

PG-PuReMD: fix cross-stream race conditions on intermediary force calculation variables (CdDelta, Cdbo, etc.). Rework valency and torsion calculations to minmize the number of atomic operations performed. Split lone pair and over-/under-coordination kernels. Fix small size mismatch in allocation routines (over-allocation). Other code clean-up.
parent 9756e5bc
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