# fix nvt/asphere command Accelerator Variants: *nvt/asphere/omp* ## Syntax fix ID group-ID nvt/asphere keyword value ... - ID, group-ID are documented in [fix](fix) command - nvt/asphere = style name of this fix command - additional thermostat related keyword/value pairs from the [fix nvt](fix_nh) command can be appended ## Examples ``` LAMMPS fix 1 all nvt/asphere temp 300.0 300.0 100.0 fix 1 all nvt/asphere temp 300.0 300.0 100.0 drag 0.2 ``` ## Description Perform constant NVT integration to update position, velocity, orientation, and angular velocity each timestep for aspherical or ellipsoidal particles in the group using a Nose/Hoover temperature thermostat. V is volume; T is temperature. This creates a system trajectory consistent with the canonical ensemble. This fix differs from the [fix nvt](fix_nh) command, which assumes point particles and only updates their position and velocity. The thermostat is applied to both the translational and rotational degrees of freedom for the aspherical particles, assuming a compute is used which calculates a temperature that includes the rotational degrees of freedom (see below). The translational degrees of freedom can also have a bias velocity removed from them before thermostatting takes place; see the description below. Additional parameters affecting the thermostat are specified by keywords and values documented with the [fix nvt](fix_nh) command. See, for example, discussion of the *temp* and *drag* keywords. This fix computes a temperature each timestep. To do this, the fix creates its own compute of style \"temp/asphere\", as if this command had been issued: ``` LAMMPS compute fix-ID_temp group-ID temp/asphere ``` See the [compute temp/asphere](compute_temp_asphere) command for details. Note that the ID of the new compute is the fix-ID + underscore + \"temp\", and the group for the new compute is the same as the fix group. Note that this is NOT the compute used by thermodynamic output (see the [thermo_style](thermo_style) command) with ID = *thermo_temp*. This means you can change the attributes of this fix\'s temperature (e.g. its degrees-of-freedom) via the [compute_modify](compute_modify) command or print this temperature during thermodynamic output via the [thermo_style custom](thermo_style) command using the appropriate compute-ID. It also means that changing attributes of *thermo_temp* will have no effect on this fix. Like other fixes that perform thermostatting, this fix can be used with [compute commands](compute) that remove a \"bias\" from the atom velocities. E.g. to apply the thermostat only to atoms within a spatial [region](region), or to remove the center-of-mass velocity from a group of atoms, or to remove the x-component of velocity from the calculation. This is not done by default, but only if the [fix_modify](fix_modify) command is used to assign a temperature compute to this fix that includes such a bias term. See the doc pages for individual [compute temp commands](compute) to determine which ones include a bias. In this case, the thermostat works in the following manner: bias is removed from each atom, thermostatting is performed on the remaining thermal degrees of freedom, and the bias is added back in. ------------------------------------------------------------------------ Styles with a *gpu*, *intel*, *kk*, *omp*, or *opt* suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available hardware, as discussed on the [Accelerator packages](Speed_packages) page. The accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues. These accelerated styles are part of the GPU, INTEL, KOKKOS, OPENMP, and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the [Build package](Build_package) page for more info. You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the [-suffix command-line switch](Run_options) when you invoke LAMMPS, or you can use the [suffix](suffix) command in your input script. See the [Accelerator packages](Speed_packages) page for more instructions on how to use the accelerated styles effectively. ## Restart, fix_modify, output, run start/stop, minimize info This fix writes the state of the Nose/Hoover thermostat to [binary restart files](restart). See the [read_restart](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. The [fix_modify](fix_modify) *temp* option is supported by this fix. You can use it to assign a [compute](compute) you have defined to this fix which will be used in its thermostatting procedure. The cumulative energy change in the system imposed by this fix is included in the [thermodynamic output](thermo_style) keywords *ecouple* and *econserve*. See the [thermo_style](thermo_style) doc page for details. This fix computes the same global scalar and global vector of quantities as does the [fix nvt](fix_nh) command. This fix can ramp its target temperature over multiple runs, using the *start* and *stop* keywords of the [run](run) command. See the [run](run) command for details of how to do this. This fix is not invoked during [energy minimization](minimize). ## Restrictions This fix is part of the ASPHERE package. It is only enabled if LAMMPS was built with that package. See the [Build package](Build_package) page for more info. This fix requires that atoms store torque and angular momentum and a quaternion as defined by the [atom_style ellipsoid](atom_style) command. All particles in the group must be finite-size. They cannot be point particles, but they can be aspherical or spherical as defined by their shape attribute. ## Related commands [fix nvt](fix_nh), [fix nve_asphere](fix_nve_asphere), [fix npt_asphere](fix_npt_asphere), [fix_modify](fix_modify) ## Default none