Fix twin-cutoff for GPU LJ pot-switch
authorBerk Hess <hess@kth.se>
Tue, 9 Aug 2016 11:24:49 +0000 (13:24 +0200)
committerBerk Hess <hess@kth.se>
Tue, 9 Aug 2016 12:18:14 +0000 (14:18 +0200)
commit2fffbdbf8dd8573714661f4f6eeb46221a40f094
tree0879566ded213d9ba0792e5b89c3b4baf0668f95
parent1a60bdbfb5e6b11e52783a6afa26e615f15f1be0
Fix twin-cutoff for GPU LJ pot-switch

With rcoulomb>rvdw, as used with PME tuning, the GPU kernels performed
the LJ cut-off check before applying the potential-switch to the LJ
forces and energies.

Fixes #2007.

Change-Id: Ie2f6fdfec10bdb8800123e6fa299839a31bc0f93
src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernel.cuh
src/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernel_amd.clh
src/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernel_nowarp.clh
src/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernel_nvidia.clh