From 10719f5860683ebaf10667f8008a4f896250c8e0 Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Mon, 30 Aug 2021 10:19:53 +0200 Subject: [PATCH] Fix grompp note on comm removal with posres The grompp note with position restraints and center of mass motion removal checked for absolute reference instead of COMM removal. This bug was introduced in commit 0c7124d7 when fixing #3996. Fixes #4128 --- docs/release-notes/2021/2021.4.rst | 5 +++++ src/gromacs/gmxpreprocess/readir.cpp | 2 +- 2 files changed, 6 insertions(+), 1 deletion(-) diff --git a/docs/release-notes/2021/2021.4.rst b/docs/release-notes/2021/2021.4.rst index f2d3319ea3..69a9b7cabe 100644 --- a/docs/release-notes/2021/2021.4.rst +++ b/docs/release-notes/2021/2021.4.rst @@ -19,6 +19,11 @@ Fixes where mdrun could behave incorrectly Fixes for ``gmx`` tools ^^^^^^^^^^^^^^^^^^^^^^^ +grompp now prints a note again when combining center of mass motion removal and position restraints +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +:issue:`4128` + Fixes that affect portability ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ diff --git a/src/gromacs/gmxpreprocess/readir.cpp b/src/gromacs/gmxpreprocess/readir.cpp index 2ca9db0586..05c87c3786 100644 --- a/src/gromacs/gmxpreprocess/readir.cpp +++ b/src/gromacs/gmxpreprocess/readir.cpp @@ -4227,7 +4227,7 @@ void triple_check(const char* mdparin, t_inputrec* ir, gmx_mtop_t* sys, warninp_ set_warning_line(wi, mdparin, -1); - if (allTrue(haveAbsoluteReference(*ir)) && allTrue(havePositionRestraints(*sys))) + if (ir->comm_mode != ecmNO && allTrue(havePositionRestraints(*sys))) { warning_note(wi, "Removing center of mass motion in the presence of position restraints might " -- 2.22.0