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(parent: cf10dc6) | patch
Add basic interface to run update on GPU
authorPaul Bauer <paul.bauer.q@gmail.com>
Thu, 5 Sep 2019 14:01:47 +0000 (16:01 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 19 Sep 2019 16:19:26 +0000 (18:19 +0200)
commite63d349fadbe80785223c14b917747634eccc281
treed414fc711ebcdab09eae1e5e0dcaf0aa02000a34tree | snapshot
parentcf10dc633a61c8b336347be9d504c87ab119a8cbcommit | diff
Add basic interface to run update on GPU

Added basic command line option to direct update on a GPU,
as well as adding the necessary checks.

Since now the default code path is moved to the GPU, overly
tight tolerances in simulator tests lead to the failure of
one of the tests. This was a result of a slightly low
absolute value of the kinetic energy specified in the
definition of  tolerances, which is also corrected by this
patch.

Change-Id: Ieca885d935aa1e0d592735bc7027f8261288b635
src/api/cpp/context.cpp diff | blob | history
src/gromacs/mdrun/isimulator.h diff | blob | history
src/gromacs/mdrun/legacymdrunoptions.h diff | blob | history
src/gromacs/mdrun/md.cpp diff | blob | history
src/gromacs/mdrun/runner.cpp diff | blob | history
src/gromacs/mdrun/runner.h diff | blob | history
src/gromacs/taskassignment/decidegpuusage.cpp diff | blob | history
src/gromacs/taskassignment/decidegpuusage.h diff | blob | history
src/programs/mdrun/mdrun.cpp diff | blob | history
src/programs/mdrun/tests/refdata/MdrunTest_WritesHelp.xml diff | blob | history
src/programs/mdrun/tests/simulator.cpp diff | blob | history
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