From a10fa06b01e5ba377210a82637cc57aff96271ee Mon Sep 17 00:00:00 2001
From: sjplimp
Heat addition/subtraction is performed every N timesteps. The eflux parameter determines the change in aggregate energy of the entire -group of atoms. Thus it is an "extensive" quantity, meaning its +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 in units of energy/time, this means a larger value of N -will add/subtract a larger amount of energy each timestep the fix is -invoked. If heat is subtracted from the system too aggressively so -that the group's kinetic energy goes to zero, LAMMPS halts with an -error message. +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 diff --git a/doc/fix_heat.txt b/doc/fix_heat.txt index db62eab9fe..7fe2108761 100644 --- a/doc/fix_heat.txt +++ b/doc/fix_heat.txt @@ -35,13 +35,14 @@ 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. Thus it is an "extensive" quantity, meaning its +group of atoms per unit time, e.g. in eV/psec for "metal +units"_units.html. Thus it is an "extensive" quantity, meaning its magnitude should be scaled with the number of atoms in the group. -Since eflux is in units of energy/time, this means a larger value of N -will add/subtract a larger amount of energy each timestep the fix is -invoked. If heat is subtracted from the system too aggressively so -that the group's kinetic energy goes to zero, LAMMPS halts with an -error message. +Since {eflux} is independent of N or the "timestep"_timestep.html, 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"_fix_nvt.html or "fix temp/rescale"_fix_temp_rescale.html in that energy is