Fix harmless Sphinx warning

[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..48598e976a928c5d7e2a7adfade0c58eb518b64b 100644 (file)
--- a/docs/release-notes/2022/major/performance.rst
+++ b/docs/release-notes/2022/major/performance.rst
@@ -13,3 +13,32 @@ 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`
+
+       
+PME-PP GPU Direct Communication Pipelining
+""""""""""""""""""""""""""""""""""""""""""
+
+For multi-GPU runs with direct PME-PP GPU comunication enabled, the
+PME rank can now pipeline the coordinate transfers with computation in
+the PME Spread and Spline kernel (where the coordinates are
+consumed). The data from each transfer is handled seperately, allowing
+computation and communication to be overlapped. This is expected to
+have most benefit on systems where hardware communication interfaces
+are shared between multiple GPUs, e.g. PCIe within multi-GPU servers
+or Infiniband across multiple nodes.
+
+:issue:`3969`
+