Syntax:
fix ID group-ID heat N eflux
region value = region-ID
region-ID = ID of region atoms must be in to have added force
Examples:
fix 3 qin heat 1 1.0 fix 4 qout heat 1 -1.0 region top
Description:
Add non-translational kinetic energy (heat) to a group of atoms such that their aggregate momentum is conserved. Two of these fixes can be used to establish a temperature gradient across a simulation domain by adding heat (energy) to one group of atoms (hot reservoir) and subtracting heat from another (cold reservoir). E.g. a simulation sampling from the McDLT ensemble.
If the region keyword is used, the atom must be in both the group and the specified geometric region in order to have energy added or subtracted to it. If not specified, then the atoms in the group are affected wherever they may move to.
Heat addition/subtraction is performed every N timesteps. The eflux parameter determines the change in aggregate energy of the entire group of atoms per unit time, e.g. in eV/psec for metal units. Thus it is an "extensive" quantity, meaning its magnitude should be scaled with the number of atoms in the group. Since eflux is independent of N or the timestep, a larger value of N will add/subtract a larger amount of energy each time the fix is invoked. If heat is subtracted from the system too aggressively so that the group's kinetic energy would go to zero, LAMMPS halts with an error message.
Fix heat is different from a thermostat such as fix nvt or fix temp/rescale in that energy is added/subtracted continually. Thus if there isn't another mechanism in place to counterbalance this effect, the entire system will heat or cool continuously. You can use multiple heat fixes so that the net energy change is 0.0 or use fix viscous to drain energy from the system.
This fix does not change the coordinates of its atoms; it only scales their velocities. Thus you must still use an integration fix (e.g. fix nve) on the affected atoms. This fix should not normally be used on atoms that have their temperature controlled by another fix - e.g. fix nvt or fix langevin fix.
Restart, fix_modify, output, run start/stop, minimize info:
No information about this fix is written to binary restart files. None of the fix_modify options are relevant to this fix.
This fix computes a global scalar which can be accessed by various output commands. This scalar is the most recent value by which velocites were scaled. The scalar value calculated by this fix is "intensive".
No parameter of this fix can be used with the start/stop keywords of the run command. This fix is not invoked during energy minimization.
Restrictions: none
Related commands:
compute temp, compute temp/region
Default: none