PME CUDA recalculate self-energy term 16/4516/1
authorJim Phillips <jim@ks.uiuc.edu>
Thu, 23 Aug 2018 22:30:56 +0000 (17:30 -0500)
committerJim Phillips <jim@ks.uiuc.edu>
Thu, 23 Aug 2018 22:30:56 +0000 (17:30 -0500)
commit72c0c2f6ec2fc00a25e7f104fdb935e0ed72ef1d
treee7715290220aa1e101138a83bdb658e13aca84bc
parent9cc31bce3bf49f13d2a2956d1d1d11211c17c73b
PME CUDA recalculate self-energy term

Modify PME CUDA implementation to always recalculate the self-energy term.
This solves the incompatibility with REST2, in which PME CUDA was getting
the energy wrong after a charge rescaling.

Also greatly simplifies code by submitting self energy to reduction system
where it is calculated rather than separately reducing it to a pencil.

Change-Id: I05d8d959004b5e7ed8a274f41936a9400a4a7e1d
src/ComputePmeCUDA.C
src/ComputePmeCUDA.h
src/ComputePmeCUDAMgr.C
src/ComputePmeCUDAMgr.ci
src/ComputePmeCUDAMgr.h
src/PmeSolver.C
src/PmeSolver.ci
src/PmeSolver.h