use safe version of Domain::minimum_image() for large image flag counts.

Colvars · Dec 15, 2024 · b9a14a5 · b9a14a5
1 parent 014b304
commit b9a14a5
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Showing 3 changed files with 3 additions and 3 deletions.
diff --git a/src/COLVARS/colvarproxy_lammps.cpp b/src/COLVARS/colvarproxy_lammps.cpp
@@ -204,7 +204,7 @@ 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};
 }
 

diff --git a/src/PHONON/fix_phonon.cpp b/src/PHONON/fix_phonon.cpp
@@ -400,7 +400,7 @@ void FixPhonon::end_of_step()
       ndim = sysdim;
       for (i = 1; i < nucell; ++i) {
         for (idim = 0; idim < sysdim; ++idim) dist2orig[idim] = Rnow[idx][ndim++] - Rnow[idx][idim];
-        domain->minimum_image(dist2orig);
+        domain->minimum_image_big(dist2orig);
         for (idim = 0; idim < sysdim; ++idim) basis[i][idim] += dist2orig[idim];
       }
     }

diff --git a/src/RIGID/fix_ehex.cpp b/src/RIGID/fix_ehex.cpp
@@ -434,7 +434,7 @@ bool FixEHEX::check_cluster(tagint *shake_atom, int n, Region *region)
 
       // take into account pbc
 
-      domain->minimum_image(xtemp);
+      domain->minimum_image_big(xtemp);
 
       for (int k = 0; k < 3; k++) xcom[k] += mi * (x[lid[0]][k] + xtemp[k]);
     }