Fix pencil PME hang with oversized periodic cell 73/4573/2
authorJim Phillips <jim@ks.uiuc.edu>
Thu, 13 Sep 2018 21:56:49 +0000 (16:56 -0500)
committerDavid <dhardy@ks.uiuc.edu>
Mon, 17 Sep 2018 18:25:48 +0000 (13:25 -0500)
commita718e295fda025da8fcaa250d220784289707faf
treef0a4fbf6f164561db7080f5123a1ae84da522aa4
parent267a6f9fbe7fb0fc14e52d0dd28c422d074d80ba
Fix pencil PME hang with oversized periodic cell

Pencil-decomposed PME has optimizations for pencils that do not
contain charge contributions for any atoms.  When this code was
adapted to use CkLoop this optimization was broken, leading to
hangs in some cases.  Bug is fixed and code is simplified as well.

Change-Id: Idb3482ddfe9287814f7baa897eaa0f4ff71ace90
src/ComputePme.C