SIMD support for nonbonded free-energy kernels

[alexxy/gromacs.git] / docs / release-notes / 2022 / major / performance.rst

diff --git a/docs/release-notes/2022/major/performance.rst b/docs/release-notes/2022/major/performance.rst
index 4e1f6baffc63a1f807c2494679ca82fadb898e99..580ef631a373f50839e0344d252424e58a974a0f 100644 (file)
--- a/docs/release-notes/2022/major/performance.rst
+++ b/docs/release-notes/2022/major/performance.rst
@@ -13,3 +13,16 @@ Dynamic pairlist generation for energy minimization
 With energy minimization, the pairlist, and domain decomposition when running
 in parallel, is now performed when at least one atom has moved more than the
 half the pairlist buffer size. The pairlist used to be constructed every step.
+
+Nonbonded free-energy kernels use SIMD
+""""""""""""""""""""""""""""""""""""""
+
+Free energy calculation performance is improved by making the nonbonded free-energy
+kernels SIMD accelerated. On AVX2-256 these kernels are 4 to 8 times as fast.
+This should give a noticeable speed-up for most systems, especially if the
+perturbed interaction calculations were a bottleneck. This is particularly the
+case when using GPUs, where the performance improvement of free-energy runs is
+up to a factor of 3.
+
+:issue:`2875`
+:issue:`742`