  We point out that the origin of the commonly occurred boundary temperature
jump in the application of No\'se-Hoover heat bath in molecular dynamics is
related to the edge modes, which are exponentially localized at the edge of the
system. If heat baths are applied to these edge regions, the injected thermal
energy will be localized thus leading to a boundary temperature jump. The jump
can be eliminated by shifting the location of heat baths away from edge
regions. Following this suggestion, a very good temperature profile is obtained
without increasing any simulation time, and the accuracy of thermal
conductivity calculated can be largely improved.
