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

diff --git a/docs/release-notes/2021/2021.4.rst b/docs/release-notes/2021/2021.4.rst
index f2d3319ea3f823994d4e5e1c2857ff0d0b789e41..69a9b7cabe8f7cae306c6821464b093559d8c994 100644 (file)
--- 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 2ca9db05869697bb49dd33d1649bc8b9e1bcb3f2..05c87c37864a57f81d4bcf41f985736be02d1ac0 100644 (file)
--- 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 "