Just to let you know that there is a small bug in the routine Domain::remap_near(…) . The coordinates only seem to be updated for non-tricilinic boundary conditions.
If triclinic boundary conditions are used, then ‘coordnew’ and ‘coordold’ are not changed at all, and hence the final ‘xnew’ is just the same as the initial ‘xnew’, which obviously is not what the routine is meant for. This bug can be fixed by simply replacing all occurrences of ‘xnew’ with ‘coordnew’ and ‘xold’ with ‘coordold’ between the lines starting with ‘if (xperiodic)’ and ‘if (triclinic)’.
There also is a redundant line ‘lamda2x(coordold,xold);’ in the same routine.