Check q perturbation when PME on GPU is tested
authorMagnus Lundborg <lundborg.magnus@gmail.com>
Tue, 4 Sep 2018 09:59:55 +0000 (11:59 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Fri, 7 Sep 2018 07:28:32 +0000 (09:28 +0200)
commit4c2fe1e6214c52a4de209b9fa99121336de361d5
treed02a24ba93bdac05a3764f90023e6d4b2da126c8
parent1781b1d53c07aae6625a5bdbf09d22e3ba6637b8
Check q perturbation when PME on GPU is tested

If charges are not perturbued allow running PME on the GPU in
FE simulations.

Refs #2054.

Change-Id: Ibc610cb63afaadf4aa97608b8e03b6906fe2d026
docs/release-notes/performance.rst
src/gromacs/ewald/pme.cpp
src/gromacs/ewald/pme.h
src/gromacs/ewald/tests/pmetestcommon.cpp
src/gromacs/mdrun/runner.cpp
src/gromacs/taskassignment/resourcedivision.cpp
src/gromacs/topology/topology.cpp
src/gromacs/topology/topology.h