Set pbcatom_input in order to pass later checks

pbcatom_input was not set. This meant that pbcatom checks in
set_pull_init() failed for large pull groups.

Fixes: #3786

diff --git a/src/gromacs/gmxpreprocess/readpull.cpp b/src/gromacs/gmxpreprocess/readpull.cpp
index 3ea9de940767dda272154e3867c9a9e4af57595c..0a5b1afea5b1d79603aa46c61cff74761da4e6dd 100644 (file)
--- a/src/gromacs/gmxpreprocess/readpull.cpp
+++ b/src/gromacs/gmxpreprocess/readpull.cpp
@@ -456,6 +456,7 @@ void process_pull_groups(gmx::ArrayRef<t_pull_group>      pullGroups,
                       gmx::ssize(pullGroup.ind));
         }
 
+        pullGroup.pbcatom_input = pullGroup.pbcatom;
         if (pullGroup.ind.size() == 1)
         {
             /* No pbc is required for this group */