min_image fix; Saves long simulations from crashing; Addresses https:…

…//matsci.org/t/fix-rigid-atoms-have-moved-too-far-apart/53926
Colvars · Dec 16, 2024 · 78edc86 · 78edc86
1 parent 3731ae6
commit 78edc86
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/lammps/src/COLVARS/colvarproxy_lammps.cpp b/lammps/src/COLVARS/colvarproxy_lammps.cpp
@@ -205,7 +205,7 @@ cvm::rvector colvarproxy_lammps::position_distance(cvm::atom_pos const &pos1,
   double xtmp = pos2.x - pos1.x;
   double ytmp = pos2.y - pos1.y;
   double ztmp = pos2.z - pos1.z;
-  _lmp->domain->minimum_image(xtmp,ytmp,ztmp);
+  _lmp->domain->minimum_image_big(xtmp,ytmp,ztmp);
   return {xtmp, ytmp, ztmp};
 }