| commit | de27733a387922033b116bf7024c595e5b1e99a8 | |
| author | Berk Hess <hess@kth.se> | |
| Thu, 31 Jan 2019 21:47:53 +0000 (31 22:47 +0100) | ||
| committer | Paul Bauer <paul.bauer.q@gmail.com> | |
| Mon, 4 Feb 2019 13:26:07 +0000 (4 14:26 +0100) | ||
| tree | 2ac1f0fdafc6c03e98298a98bb5122140cf795f4 | treesnapshot (tar.gz zip) |
| parent | d73e2a43c12ec271898a5a793203e72c38c1c6a8 | commitdiff |
Fix incorrect LJ repulsion force switching on GPUs
When using a CUDA or OpenCL GPU, the coefficient for the second order
term for the LJ repulsion in the force (not energy) switching function,
called 'A' in the manual, had the wrong sign in both the force-only
kernels and the force+energy kernels.
Note that the dispersion force switching was correct.
Cherry-picked from 2019
Fixes #2845
Change-Id: Ib5c250a1f370d4c0a4fd652bf6efa03e70e18748
When using a CUDA or OpenCL GPU, the coefficient for the second order
term for the LJ repulsion in the force (not energy) switching function,
called 'A' in the manual, had the wrong sign in both the force-only
kernels and the force+energy kernels.
Note that the dispersion force switching was correct.
Cherry-picked from 2019
Fixes #2845
Change-Id: Ib5c250a1f370d4c0a4fd652bf6efa03e70e18748
| src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernel_utils.cuh | diffblobblamehistory | |
| src/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernel_utils.clh | diffblobblamehistory |