fix nvt/sllod/eff command¶
fix ID group-ID nvt/sllod/eff keyword value ...
fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1 fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1 drag 0.2
Perform constant NVT integration to update positions and velocities each timestep for nuclei and electrons in the group for the electron force field model, using a Nose/Hoover temperature thermostat. V is volume; T is temperature. This creates a system trajectory consistent with the canonical ensemble.
The operation of this fix is exactly like that described by the fix nvt/sllod command, except that the radius and radial velocity of electrons are also updated and thermostatted. Likewise the temperature calculated by the fix, using the compute it creates (as discussed in the fix nvt, npt, and nph doc page), is performed with a compute temp/deform/eff command that includes the eFF contribution to the temperature from the electron radial velocity.
Restart, fix_modify, output, run start/stop, minimize info¶
This fix writes the state of the Nose/Hoover thermostat to binary restart files. See the read_restart command for info on how to re-specify a fix in an input script that reads a restart file, so that the operation of the fix continues in an uninterrupted fashion.
This fix computes the same global scalar and global vector of quantities as does the fix nvt/eff command.
This fix is not invoked during energy minimization.
This fix is part of the EFF package. It is only enabled if LAMMPS was built with that package. See the Build package page for more info.
This fix works best without Nose-Hoover chain thermostats, i.e. using tchain = 1. Setting tchain to larger values can result in poor equilibration.
Same as fix nvt/eff, except tchain = 1.
(Tuckerman) Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys, 106, 5615 (1997).