From e330424fdd4f81b3e87e0018e7da21e81fe56306 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Thu, 28 Feb 2019 16:26:08 +0100 Subject: [PATCH] changelog --- CHANGES/v2.5.md | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/CHANGES/v2.5.md b/CHANGES/v2.5.md index 4496ffd2e..56d24a974 100644 --- a/CHANGES/v2.5.md +++ b/CHANGES/v2.5.md @@ -160,6 +160,13 @@ Changes from version 2.4 which are relevant for developers: For users: - in \ref SAXS the keyword ADDEXP is removed. Furthemore, SAXS intensities are automatically normalised for I(0)=1, in case experimental data are provided, the intensity is rescaled with the intensity of the lowest q provided. As a consequence SCALEINT is only needed for additional adjustments. - gromacs patch updated to gromacs 2018.5 +- Fixed a bug in gromacs patch that was resulting in incorrect number of threads (0) set when not explicitly using `-ntomp` on the + command line or setting `OMP_NUM_THREADS` (see \issue{446}). To apply this fix you need to re-patch gromacs. + Notice that setting the number of threads to zero might lead to inconsistent results when using secondary structure variables + or other multicolvars. +- Fixed PLUMED so that when zero threads are selected from gromacs (see previous fix) the number of used threads is set to 1. + This fix allows to use a GROMACS executable patched with PLUMED 2.5.0 and linked at runtime with PLUMED 2.5.1 without introducing + errors. However, re-patching is preferred since it selectes the correct number of threads. - Python wrappers: - Fixed building of python interface on MacOS Mojave (see \issue{445}, thanks to Omar Valsson). - Numpy is not required anymore at build time (though it is required at runtime for our tests). -- GitLab