Reorganize on-GPU PME force reduction flag handling
authorSzilárd Páll <pall.szilard@gmail.com>
Tue, 10 Sep 2019 15:24:18 +0000 (17:24 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 12 Sep 2019 15:08:14 +0000 (17:08 +0200)
commitc5bcd7130b8a51801250cd75400082fdaf78f381
tree8b4828c2f3d9c016cfa4dccb6c489a53c9c0d367
parentd74fb6499e87d6ed1881add1523909497d9becb1
Reorganize on-GPU PME force reduction flag handling

Instead of passing around a flag everywhere that tells PME whether
forces are reduced on GPU or CPU (and whether transfer needs to happen
for the latter), we pass the flag once when configuring PME for
the next step and store it internally.

Refs #3029

Change-Id: I81fa2dc93dd979e2b85b4d7fe8cf266a3fde9b8f
src/gromacs/ewald/pme.h
src/gromacs/ewald/pme_gpu.cpp
src/gromacs/ewald/pme_gpu_internal.cpp
src/gromacs/ewald/pme_gpu_internal.h
src/gromacs/ewald/pme_gpu_types_host.h
src/gromacs/ewald/pme_only.cpp
src/gromacs/ewald/tests/pmetestcommon.cpp
src/gromacs/mdlib/sim_util.cpp