From: Berk Hess <hess@kth.se>
Date: Tue, 29 Jun 2021 09:43:07 +0000 (+0200)
Subject: grompp no longer modifies nstcomm
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=6297ab9f7f2d1065edaa38be80cdb099c40af1b1;p=alexxy%2Fgromacs.git

grompp no longer modifies nstcomm
---

diff --git a/docs/release-notes/2022/major/miscellaneous.rst b/docs/release-notes/2022/major/miscellaneous.rst
index 1a242e3446..1f050b2921 100644
--- a/docs/release-notes/2022/major/miscellaneous.rst
+++ b/docs/release-notes/2022/major/miscellaneous.rst
@@ -7,3 +7,9 @@ Miscellaneous
    Also, please use the syntax :issue:`number` to reference issues on GitLab, without the
    a space between the colon and number!
 
+grompp no longer modifies nstcomm
+"""""""""""""""""""""""""""""""""
+
+grompp will no longer set nstcomm, the interval for center of mass motion
+removal, equal to nstcalcenergy when nstcomm < nstcalcenergy.
+A note is still printed in that case.
diff --git a/src/gromacs/gmxpreprocess/readir.cpp b/src/gromacs/gmxpreprocess/readir.cpp
index 4ca4390d14..adba76ef7d 100644
--- a/src/gromacs/gmxpreprocess/readir.cpp
+++ b/src/gromacs/gmxpreprocess/readir.cpp
@@ -1059,12 +1059,12 @@ void check_ir(const char*                    mdparin,
             ir->nstcomm = abs(ir->nstcomm);
         }
 
-        if (ir->nstcalcenergy > 0 && ir->nstcomm < ir->nstcalcenergy)
+        if (ir->nstcalcenergy > 0 && ir->nstcomm < ir->nstcalcenergy
+            && ir->comm_mode != ComRemovalAlgorithm::LinearAccelerationCorrection)
         {
             warning_note(wi,
-                         "nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting "
-                         "nstcomm to nstcalcenergy");
-            ir->nstcomm = ir->nstcalcenergy;
+                         "nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider "
+                         "setting nstcomm equal to nstcalcenergy for less overhead");
         }
 
         if (ir->comm_mode == ComRemovalAlgorithm::Angular)