Merge pull request #3756 from stanmoore1/triclinic_sort

Fix bug in atom sorting with triclinic boxes

src/KOKKOS/atom_kokkos.cpp

@@ -165,8 +165,11 @@ void AtomKokkos::sort()
 
   if (nlocal == nmax) avec->grow(0);
 
+  // for triclinic, atoms must be in box coords (not lamda) to match bbox
+
+  if (domain->triclinic) domain->lamda2x(nlocal);
+
   sync(Host, ALL_MASK);
-  modified(Host, ALL_MASK);
 
   // bin atoms in reverse order so linked list will be in forward order
 
@@ -233,6 +236,12 @@ void AtomKokkos::sort()
   //int flagall;
   //MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
   //if (flagall) errorX->all(FLERR,"Atom sort did not operate correctly");
+
+  modified(Host, ALL_MASK);
+
+ //  convert back to lamda coords
+
+ if (domain->triclinic) domain->x2lamda(nlocal);
 }
 
 /* ----------------------------------------------------------------------

src/atom.cpp

@@ -2271,6 +2271,10 @@ void Atom::sort()
 
   for (i = 0; i < nbins; i++) binhead[i] = -1;
 
+  // for triclinic, atoms must be in box coords (not lamda) to match bbox
+
+  if (domain->triclinic) domain->lamda2x(nlocal);
+
   for (i = nlocal-1; i >= 0; i--) {
     ix = static_cast<int> ((x[i][0]-bboxlo[0])*bininvx);
     iy = static_cast<int> ((x[i][1]-bboxlo[1])*bininvy);
@@ -2286,6 +2290,10 @@ void Atom::sort()
     binhead[ibin] = i;
   }
 
+  // convert back to lamda coords
+
+  if (domain->triclinic) domain->x2lamda(nlocal);
+
   // permute = desired permutation of atoms
   // permute[I] = J means Ith new atom will be Jth old atom