Move PBC setup out of the launchKernel(...) in GPU bondeds
authorArtem Zhmurov <zhmurov@gmail.com>
Mon, 27 Apr 2020 14:24:10 +0000 (14:24 +0000)
committerMark Abraham <mark.j.abraham@gmail.com>
Mon, 27 Apr 2020 14:24:10 +0000 (14:24 +0000)
commit1967cb38686e96710d6fbcc42cab2cc2fe4cc73e
treedaa4f13598de3966802edd8574b3ec064384ff34
parent58fb49a1566733dc079fe6563e4d85c58d68d659
Move PBC setup out of the launchKernel(...) in GPU bondeds

The PBC setup should not be performed on every step, hence it
should be separated from the force computation launch. This
is a preparation step, that does not change the logic, only the
separates the PBC setup and changes kernel launch signature.
src/gromacs/listed_forces/gpubonded.h
src/gromacs/listed_forces/gpubonded_impl.cpp
src/gromacs/listed_forces/gpubonded_impl.cu
src/gromacs/listed_forces/gpubonded_impl.h
src/gromacs/listed_forces/gpubondedkernels.cu
src/gromacs/mdlib/sim_util.cpp
src/gromacs/mdrun/runner.cpp