Don't allow multiple energy groups for GPU runs
authorErik Lindahl <erik@kth.se>
Sun, 31 Dec 2017 16:24:23 +0000 (17:24 +0100)
committerErik Lindahl <erik.lindahl@gmail.com>
Wed, 3 Jan 2018 12:26:05 +0000 (13:26 +0100)
commit4a4dc78e0c059ed662ae29331fd4a6c2ad6278a2
treedc7013355da956e107a3a87fab1bfce9e46438af
parent2873d40fe9e91efdb98a06bc5ad2e9b3a000d850
Don't allow multiple energy groups for GPU runs

Exit with a fatal error instead of only warning, since the
latter leads to writing data for energy groups that
is incorrect to the energy file.

Fixes #1822.

Change-Id: I34ccb10bba6d6e1350283e34ebc908c6f830baab
src/gromacs/mdlib/nbnxn_atomdata.cpp
src/gromacs/taskassignment/decidegpuusage.cpp
src/programs/mdrun/runner.cpp