forked from lijiext/lammps
95 lines
3.3 KiB
Plaintext
95 lines
3.3 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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fix nvt/sllod/eff command :h3
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[Syntax:]
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fix ID group-ID nvt/sllod/eff keyword value ... :pre
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ID, group-ID are documented in "fix"_fix.html command
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nvt/sllod/eff = style name of this fix command
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additional thermostat related keyword/value pairs from the "fix nvt/eff"_fix_nh_eff.html command can be appended :ul
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[Examples:]
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fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1
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fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1 drag 0.2 :pre
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[Description:]
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Perform constant NVT integration to update positions and velocities
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each timestep for nuclei and electrons in the group for the "electron
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force field"_pair_eff.html model, using a Nose/Hoover temperature
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thermostat. V is volume; T is temperature. This creates a system
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trajectory consistent with the canonical ensemble.
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The operation of this fix is exactly like that described by the "fix
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nvt/sllod"_fix_nvt_sllod.html command, except that the radius and
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radial velocity of electrons are also updated and thermostatted.
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Likewise the temperature calculated by the fix, using the compute it
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creates (as discussed in the "fix nvt, npt, and nph"_fix_nh.html doc
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page), is performed with a "compute
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temp/deform/eff"_compute_temp_deform_eff.html commmand that includes
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the eFF contribution to the temperature from the electron radial
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velocity.
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[Restart, fix_modify, output, run start/stop, minimize info:]
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This fix writes the state of the Nose/Hoover thermostat to "binary
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restart files"_restart.html. See the "read_restart"_read_restart.html
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command for info on how to re-specify a fix in an input script that
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reads a restart file, so that the operation of the fix continues in an
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uninterrupted fashion.
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The "fix_modify"_fix_modify.html {temp} option is supported by this
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fix. You can use it to assign a "compute"_compute.html you have
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defined to this fix which will be used in its thermostatting
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procedure.
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The "fix_modify"_fix_modify.html {energy} option is supported by this
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fix to add the energy change induced by Nose/Hoover thermostatting to
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the system's potential energy as part of "thermodynamic
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output"_thermo_style.html.
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This fix computes the same global scalar and global vector of
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quantities as does the "fix nvt/eff"_fix_nh_eff.html command.
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This fix can ramp its target temperature over multiple runs, using the
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{start} and {stop} keywords of the "run"_run.html command. See the
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"run"_run.html command for details of how to do this.
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This fix is not invoked during "energy minimization"_minimize.html.
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[Restrictions:]
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This fix is part of the USER-EFF package. It is only enabled if
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LAMMPS was built with that package. See the "Making
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LAMMPS"_Section_start.html#start_3 section for more info.
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This fix works best without Nose-Hoover chain thermostats, i.e. using
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tchain = 1. Setting tchain to larger values can result in poor
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equilibration.
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[Related commands:]
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"fix nve/eff"_fix_nve_eff.html, "fix nvt/eff"_fix_nh_eff.html, "fix
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langevin/eff"_fix_langevin_eff.html, "fix
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nvt/sllod"_fix_nvt_sllod.html, "fix_modify"_fix_modify.html, "compute
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temp/deform/eff"_compute_temp_deform_eff.html
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[Default:]
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Same as "fix nvt/eff"_fix_nh_eff.html, except tchain = 1.
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:line
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:link(Tuckerman)
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[(Tuckerman)] Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
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106, 5615 (1997).
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