377 lines
25 KiB
ReStructuredText
377 lines
25 KiB
ReStructuredText
.. index:: compute
|
|
|
|
compute command
|
|
===============
|
|
|
|
Syntax
|
|
""""""
|
|
|
|
.. code-block:: LAMMPS
|
|
|
|
compute ID group-ID style args
|
|
|
|
* ID = user-assigned name for the computation
|
|
* group-ID = ID of the group of atoms to perform the computation on
|
|
* style = one of a list of possible style names (see below)
|
|
* args = arguments used by a particular style
|
|
|
|
Examples
|
|
""""""""
|
|
|
|
.. code-block:: LAMMPS
|
|
|
|
compute 1 all temp
|
|
compute newtemp flow temp/partial 1 1 0
|
|
compute 3 all ke/atom
|
|
|
|
Description
|
|
"""""""""""
|
|
|
|
Define a diagnostic computation that will be performed on a group of
|
|
atoms. Quantities calculated by a compute are instantaneous values,
|
|
meaning they are calculated from information about atoms on the
|
|
current timestep or iteration, though internally a compute may store
|
|
some information about a previous state of the system. Defining a
|
|
compute does not perform the computation. Instead computes are
|
|
invoked by other LAMMPS commands as needed (e.g., to calculate a
|
|
temperature needed for a thermostat fix or to generate thermodynamic
|
|
or dump file output). See the :doc:`Howto output <Howto_output>` page
|
|
for a summary of various LAMMPS output options, many of which involve
|
|
computes.
|
|
|
|
The ID of a compute can only contain alphanumeric characters and
|
|
underscores.
|
|
|
|
----------
|
|
|
|
Computes calculate and store any of four *styles* of quantities:
|
|
global, per-atom, local, or per-grid.
|
|
|
|
A global quantity is one or more system-wide values, e.g. the
|
|
temperature of the system. A per-atom quantity is one or more values
|
|
per atom, e.g. the kinetic energy of each atom. Per-atom values are
|
|
set to 0.0 for atoms not in the specified compute group. Local
|
|
quantities are calculated by each processor based on the atoms it
|
|
owns, but there may be zero or more per atom, e.g. a list of bond
|
|
distances. Per-grid quantities are calculated on a regular 2d or 3d
|
|
grid which overlays a 2d or 3d simulation domain. The grid points and
|
|
the data they store are distributed across processors; each processor
|
|
owns the grid points which fall within its subdomain.
|
|
|
|
As a general rule of thumb, computes that produce per-atom quantities
|
|
have the word "atom" at the end of their style, e.g. *ke/atom*\ .
|
|
Computes that produce local quantities have the word "local" at the
|
|
end of their style, e.g. *bond/local*\ . Computes that produce
|
|
per-grid quantities have the word "grid" at the end of their style,
|
|
e.g. *property/grid*\ . And styles with neither "atom" or "local" or
|
|
"grid" at the end of their style name produce global quantities.
|
|
|
|
Global, per-atom, local, and per-grid quantities can also be of three
|
|
*kinds*: a single scalar value (global only), a vector of values, or a
|
|
2d array of values. For per-atom, local, and per-grid quantities, a
|
|
"vector" means a single value for each atom, each local entity
|
|
(e.g. bond), or grid cell. Likewise an "array", means multiple values
|
|
for each atom, each local entity, or each grid cell.
|
|
|
|
Note that a single compute can produce any combination of global,
|
|
per-atom, local, or per-grid values. Likewise it can produce any
|
|
combination of scalar, vector, or array output for each style. The
|
|
exception is that for per-atom, local, and per-grid output, either a
|
|
vector or array can be produced, but not both. The doc page for each
|
|
compute explains the values it produces.
|
|
|
|
When a compute output is accessed by another input script command it
|
|
is referenced via the following bracket notation, where ID is the ID
|
|
of the compute:
|
|
|
|
+-------------+--------------------------------------------+
|
|
| c_ID | entire scalar, vector, or array |
|
|
+-------------+--------------------------------------------+
|
|
| c_ID[I] | one element of vector, one column of array |
|
|
+-------------+--------------------------------------------+
|
|
| c_ID[I][J] | one element of array |
|
|
+-------------+--------------------------------------------+
|
|
|
|
In other words, using one bracket reduces the dimension of the
|
|
quantity once (vector :math:`\to` scalar, array :math:`\to` vector).
|
|
Using two brackets reduces the dimension twice (array :math:`\to`
|
|
scalar). Thus, for example, a command that uses global scalar compute
|
|
values as input can also process elements of a vector or array.
|
|
Depending on the command, this can either be done directly using the
|
|
syntax in the table, or by first defining a :doc:`variable <variable>`
|
|
of the appropriate style to store the quantity, then using the
|
|
variable as an input to the command.
|
|
|
|
Note that commands and :doc:`variables <variable>` which take compute
|
|
outputs as input typically do not allow for all styles and kinds of
|
|
data (e.g., a command may require global but not per-atom values, or
|
|
it may require a vector of values, not a scalar). This means there is
|
|
typically no ambiguity about referring to a compute output as c_ID
|
|
even if it produces, for example, both a scalar and vector. The doc
|
|
pages for various commands explain the details, including how any
|
|
ambiguities are resolved.
|
|
|
|
----------
|
|
|
|
In LAMMPS, the values generated by a compute can be used in several
|
|
ways:
|
|
|
|
* The results of computes that calculate a global temperature or
|
|
pressure can be used by fixes that do thermostatting or barostatting
|
|
or when atom velocities are created.
|
|
* Global values can be output via the :doc:`thermo_style custom <thermo_style>` or :doc:`fix ave/time <fix_ave_time>` command.
|
|
Or the values can be referenced in a :doc:`variable equal <variable>` or
|
|
:doc:`variable atom <variable>` command.
|
|
* Per-atom values can be output via the :doc:`dump custom <dump>` command.
|
|
Or they can be time-averaged via the :doc:`fix ave/atom <fix_ave_atom>`
|
|
command or reduced by the :doc:`compute reduce <compute_reduce>`
|
|
command. Or the per-atom values can be referenced in an :doc:`atom-style variable <variable>`.
|
|
* Local values can be reduced by the :doc:`compute reduce <compute_reduce>` command, or histogrammed by the :doc:`fix ave/histo <fix_ave_histo>` command, or output by the :doc:`dump local <dump>` command.
|
|
|
|
The results of computes that calculate global quantities can be either
|
|
"intensive" or "extensive" values. Intensive means the value is
|
|
independent of the number of atoms in the simulation
|
|
(e.g., temperature). Extensive means the value scales with the number of
|
|
atoms in the simulation (e.g., total rotational kinetic energy).
|
|
:doc:`Thermodynamic output <thermo_style>` will normalize extensive
|
|
values by the number of atoms in the system, depending on the
|
|
"thermo_modify norm" setting. It will not normalize intensive values.
|
|
If a compute value is accessed in another way (e.g., by a
|
|
:doc:`variable <variable>`), you may want to know whether it is an
|
|
intensive or extensive value. See the page for individual
|
|
computes for further info.
|
|
|
|
----------
|
|
|
|
LAMMPS creates its own computes internally for thermodynamic output.
|
|
Three computes are always created, named "thermo_temp",
|
|
"thermo_press", and "thermo_pe", as if these commands had been invoked
|
|
in the input script:
|
|
|
|
.. code-block:: LAMMPS
|
|
|
|
compute thermo_temp all temp
|
|
compute thermo_press all pressure thermo_temp
|
|
compute thermo_pe all pe
|
|
|
|
Additional computes for other quantities are created if the thermo
|
|
style requires it. See the documentation for the
|
|
:doc:`thermo_style <thermo_style>` command.
|
|
|
|
Fixes that calculate temperature or pressure, i.e. for thermostatting
|
|
or barostatting, may also create computes. These are discussed in the
|
|
documentation for specific :doc:`fix <fix>` commands.
|
|
|
|
In all these cases, the default computes LAMMPS creates can be
|
|
replaced by computes defined by the user in the input script, as
|
|
described by the :doc:`thermo_modify <thermo_modify>` and :doc:`fix modify <fix_modify>` commands.
|
|
|
|
Properties of either a default or user-defined compute can be modified
|
|
via the :doc:`compute_modify <compute_modify>` command.
|
|
|
|
Computes can be deleted with the :doc:`uncompute <uncompute>` command.
|
|
|
|
Code for new computes can be added to LAMMPS; see the
|
|
:doc:`Modify <Modify>` page for details. The results of their
|
|
calculations accessed in the various ways described above.
|
|
|
|
----------
|
|
|
|
Each compute style has its own page which describes its arguments
|
|
and what it does. Here is an alphabetic list of compute styles
|
|
available in LAMMPS. They are also listed in more compact form on the
|
|
:doc:`Commands compute <Commands_compute>` doc page.
|
|
|
|
There are also additional accelerated compute styles included in the
|
|
LAMMPS distribution for faster performance on CPUs, GPUs, and KNLs.
|
|
The individual style names on the :doc:`Commands compute <Commands_compute>` page are followed by one or more of
|
|
(g,i,k,o,t) to indicate which accelerated styles exist.
|
|
|
|
* :doc:`ackland/atom <compute_ackland_atom>` - determines the local lattice structure based on the Ackland formulation
|
|
* :doc:`adf <compute_adf>` - angular distribution function of triples of atoms
|
|
* :doc:`aggregate/atom <compute_cluster_atom>` - aggregate ID for each atom
|
|
* :doc:`angle <compute_angle>` - energy of each angle sub-style
|
|
* :doc:`angle/local <compute_angle_local>` - theta and energy of each angle
|
|
* :doc:`angmom/chunk <compute_angmom_chunk>` - angular momentum for each chunk
|
|
* :doc:`ave/sphere/atom <compute_ave_sphere_atom>` - compute local density and temperature around each atom
|
|
* :doc:`basal/atom <compute_basal_atom>` - calculates the hexagonal close-packed "c" lattice vector of each atom
|
|
* :doc:`body/local <compute_body_local>` - attributes of body sub-particles
|
|
* :doc:`bond <compute_bond>` - energy of each bond sub-style
|
|
* :doc:`bond/local <compute_bond_local>` - distance and energy of each bond
|
|
* :doc:`born/matrix <compute_born_matrix>` - second derivative or potential with respect to strain
|
|
* :doc:`centro/atom <compute_centro_atom>` - centro-symmetry parameter for each atom
|
|
* :doc:`centroid/stress/atom <compute_stress_atom>` - centroid based stress tensor for each atom
|
|
* :doc:`chunk/atom <compute_chunk_atom>` - assign chunk IDs to each atom
|
|
* :doc:`chunk/spread/atom <compute_chunk_spread_atom>` - spreads chunk values to each atom in chunk
|
|
* :doc:`cluster/atom <compute_cluster_atom>` - cluster ID for each atom
|
|
* :doc:`cna/atom <compute_cna_atom>` - common neighbor analysis (CNA) for each atom
|
|
* :doc:`cnp/atom <compute_cnp_atom>` - common neighborhood parameter (CNP) for each atom
|
|
* :doc:`com <compute_com>` - center of mass of group of atoms
|
|
* :doc:`com/chunk <compute_com_chunk>` - center of mass for each chunk
|
|
* :doc:`contact/atom <compute_contact_atom>` - contact count for each spherical particle
|
|
* :doc:`coord/atom <compute_coord_atom>` - coordination number for each atom
|
|
* :doc:`count/type <compute_count_type>` - count of atoms or bonds by type
|
|
* :doc:`damage/atom <compute_damage_atom>` - Peridynamic damage for each atom
|
|
* :doc:`dihedral <compute_dihedral>` - energy of each dihedral sub-style
|
|
* :doc:`dihedral/local <compute_dihedral_local>` - angle of each dihedral
|
|
* :doc:`dilatation/atom <compute_dilatation_atom>` - Peridynamic dilatation for each atom
|
|
* :doc:`dipole <compute_dipole>` - dipole vector and total dipole
|
|
* :doc:`dipole/chunk <compute_dipole_chunk>` - dipole vector and total dipole for each chunk
|
|
* :doc:`dipole/tip4p <compute_dipole>` - dipole vector and total dipole with TIP4P pair style
|
|
* :doc:`dipole/tip4p/chunk <compute_dipole_chunk>` - dipole vector and total dipole for each chunk with TIP4P pair style
|
|
* :doc:`displace/atom <compute_displace_atom>` - displacement of each atom
|
|
* :doc:`dpd <compute_dpd>` - total values of internal conductive energy, internal mechanical energy, chemical energy, and harmonic average of internal temperature
|
|
* :doc:`dpd/atom <compute_dpd_atom>` - per-particle values of internal conductive energy, internal mechanical energy, chemical energy, and internal temperature
|
|
* :doc:`edpd/temp/atom <compute_edpd_temp_atom>` - per-atom temperature for each eDPD particle in a group
|
|
* :doc:`efield/atom <compute_efield_atom>` - electric field at each atom
|
|
* :doc:`efield/wolf/atom <compute_efield_wolf_atom>` - electric field at each atom
|
|
* :doc:`entropy/atom <compute_entropy_atom>` - pair entropy fingerprint of each atom
|
|
* :doc:`erotate/asphere <compute_erotate_asphere>` - rotational energy of aspherical particles
|
|
* :doc:`erotate/rigid <compute_erotate_rigid>` - rotational energy of rigid bodies
|
|
* :doc:`erotate/sphere <compute_erotate_sphere>` - rotational energy of spherical particles
|
|
* :doc:`erotate/sphere/atom <compute_erotate_sphere_atom>` - rotational energy for each spherical particle
|
|
* :doc:`event/displace <compute_event_displace>` - detect event on atom displacement
|
|
* :doc:`fabric <compute_fabric>` - calculates fabric tensors from pair interactions
|
|
* :doc:`fep <compute_fep>` - compute free energies for alchemical transformation from perturbation theory
|
|
* :doc:`fep/ta <compute_fep_ta>` - compute free energies for a test area perturbation
|
|
* :doc:`force/tally <compute_tally>` - force between two groups of atoms via the tally callback mechanism
|
|
* :doc:`fragment/atom <compute_cluster_atom>` - fragment ID for each atom
|
|
* :doc:`global/atom <compute_global_atom>` - assign global values to each atom from arrays of global values
|
|
* :doc:`group/group <compute_group_group>` - energy/force between two groups of atoms
|
|
* :doc:`gyration <compute_gyration>` - radius of gyration of group of atoms
|
|
* :doc:`gyration/chunk <compute_gyration_chunk>` - radius of gyration for each chunk
|
|
* :doc:`gyration/shape <compute_gyration_shape>` - shape parameters from gyration tensor
|
|
* :doc:`gyration/shape/chunk <compute_gyration_shape_chunk>` - shape parameters from gyration tensor for each chunk
|
|
* :doc:`heat/flux <compute_heat_flux>` - heat flux through a group of atoms
|
|
* :doc:`heat/flux/tally <compute_tally>` - heat flux through a group of atoms via the tally callback mechanism
|
|
* :doc:`heat/flux/virial/tally <compute_tally>` - virial heat flux between two groups via the tally callback mechanism
|
|
* :doc:`hexorder/atom <compute_hexorder_atom>` - bond orientational order parameter q6
|
|
* :doc:`hma <compute_hma>` - harmonically mapped averaging for atomic crystals
|
|
* :doc:`improper <compute_improper>` - energy of each improper sub-style
|
|
* :doc:`improper/local <compute_improper_local>` - angle of each improper
|
|
* :doc:`inertia/chunk <compute_inertia_chunk>` - inertia tensor for each chunk
|
|
* :doc:`ke <compute_ke>` - translational kinetic energy
|
|
* :doc:`ke/atom <compute_ke_atom>` - kinetic energy for each atom
|
|
* :doc:`ke/atom/eff <compute_ke_atom_eff>` - per-atom translational and radial kinetic energy in the electron force field model
|
|
* :doc:`ke/eff <compute_ke_eff>` - kinetic energy of a group of nuclei and electrons in the electron force field model
|
|
* :doc:`ke/rigid <compute_ke_rigid>` - translational kinetic energy of rigid bodies
|
|
* :doc:`composition/atom <compute_composition_atom>` - local composition for each atom
|
|
* :doc:`mliap <compute_mliap>` - gradients of energy and forces with respect to model parameters and related quantities for training machine learning interatomic potentials
|
|
* :doc:`momentum <compute_momentum>` - translational momentum
|
|
* :doc:`msd <compute_msd>` - mean-squared displacement of group of atoms
|
|
* :doc:`msd/chunk <compute_msd_chunk>` - mean-squared displacement for each chunk
|
|
* :doc:`msd/nongauss <compute_msd_nongauss>` - MSD and non-Gaussian parameter of group of atoms
|
|
* :doc:`nbond/atom <compute_nbond_atom>` - calculates number of bonds per atom
|
|
* :doc:`omega/chunk <compute_omega_chunk>` - angular velocity for each chunk
|
|
* :doc:`orientorder/atom <compute_orientorder_atom>` - Steinhardt bond orientational order parameters Ql
|
|
* :doc:`pace <compute_pace>` - atomic cluster expansion descriptors and related quantities
|
|
* :doc:`pair <compute_pair>` - values computed by a pair style
|
|
* :doc:`pair/local <compute_pair_local>` - distance/energy/force of each pairwise interaction
|
|
* :doc:`pe <compute_pe>` - potential energy
|
|
* :doc:`pe/atom <compute_pe_atom>` - potential energy for each atom
|
|
* :doc:`pe/mol/tally <compute_tally>` - potential energy between two groups of atoms separated into intermolecular and intramolecular components via the tally callback mechanism
|
|
* :doc:`pe/tally <compute_tally>` - potential energy between two groups of atoms via the tally callback mechanism
|
|
* :doc:`plasticity/atom <compute_plasticity_atom>` - Peridynamic plasticity for each atom
|
|
* :doc:`pod/atom <compute_pod_atom>` - POD descriptors for each atom
|
|
* :doc:`podd/atom <compute_pod_atom>` - derivative of POD descriptors for each atom
|
|
* :doc:`pod/ldd <compute_pod_atom>` - local POD descriptors and their derivatives
|
|
* :doc:`pod/gdd <compute_pod_atom>` - global POD descriptors and their derivatives
|
|
* :doc:`pressure <compute_pressure>` - total pressure and pressure tensor
|
|
* :doc:`pressure/alchemy <compute_pressure_alchemy>` - mixed system total pressure and pressure tensor for :doc:`fix alchemy <fix_alchemy>` runs
|
|
* :doc:`pressure/uef <compute_pressure_uef>` - pressure tensor in the reference frame of an applied flow field
|
|
* :doc:`property/atom <compute_property_atom>` - convert atom attributes to per-atom vectors/arrays
|
|
* :doc:`property/chunk <compute_property_chunk>` - extract various per-chunk attributes
|
|
* :doc:`property/grid <compute_property_grid>` - convert per-grid attributes to per-grid vectors/arrays
|
|
* :doc:`property/local <compute_property_local>` - convert local attributes to local vectors/arrays
|
|
* :doc:`ptm/atom <compute_ptm_atom>` - determines the local lattice structure based on the Polyhedral Template Matching method
|
|
* :doc:`rattlers/atom <compute_rattlers_atom>` - identify under-coordinated rattler atoms
|
|
* :doc:`rdf <compute_rdf>` - radial distribution function :math:`g(r)` histogram of group of atoms
|
|
* :doc:`reaxff/atom <compute_reaxff_atom>` - extract ReaxFF bond information
|
|
* :doc:`reduce <compute_reduce>` - combine per-atom quantities into a single global value
|
|
* :doc:`reduce/chunk <compute_reduce_chunk>` - reduce per-atom quantities within each chunk
|
|
* :doc:`reduce/region <compute_reduce>` - same as compute reduce, within a region
|
|
* :doc:`rigid/local <compute_rigid_local>` - extract rigid body attributes
|
|
* :doc:`saed <compute_saed>` - electron diffraction intensity on a mesh of reciprocal lattice nodes
|
|
* :doc:`slcsa/atom <compute_slcsa_atom>` - perform Supervised Learning Crystal Structure Analysis (SL-CSA)
|
|
* :doc:`slice <compute_slice>` - extract values from global vector or array
|
|
* :doc:`smd/contact/radius <compute_smd_contact_radius>` - contact radius for Smooth Mach Dynamics
|
|
* :doc:`smd/damage <compute_smd_damage>` - damage status of SPH particles in Smooth Mach Dynamics
|
|
* :doc:`smd/hourglass/error <compute_smd_hourglass_error>` - error associated with approximated relative separation in Smooth Mach Dynamics
|
|
* :doc:`smd/internal/energy <compute_smd_internal_energy>` - per-particle enthalpy in Smooth Mach Dynamics
|
|
* :doc:`smd/plastic/strain <compute_smd_plastic_strain>` - equivalent plastic strain per particle in Smooth Mach Dynamics
|
|
* :doc:`smd/plastic/strain/rate <compute_smd_plastic_strain_rate>` - time rate of the equivalent plastic strain in Smooth Mach Dynamics
|
|
* :doc:`smd/rho <compute_smd_rho>` - per-particle mass density in Smooth Mach Dynamics
|
|
* :doc:`smd/tlsph/defgrad <compute_smd_tlsph_defgrad>` - deformation gradient in Smooth Mach Dynamics
|
|
* :doc:`smd/tlsph/dt <compute_smd_tlsph_dt>` - CFL-stable time increment per particle in Smooth Mach Dynamics
|
|
* :doc:`smd/tlsph/num/neighs <compute_smd_tlsph_num_neighs>` - number of particles inside the smoothing kernel radius for Smooth Mach Dynamics
|
|
* :doc:`smd/tlsph/shape <compute_smd_tlsph_shape>` - current shape of the volume of a particle for Smooth Mach Dynamics
|
|
* :doc:`smd/tlsph/strain <compute_smd_tlsph_strain>` - Green--Lagrange strain tensor for Smooth Mach Dynamics
|
|
* :doc:`smd/tlsph/strain/rate <compute_smd_tlsph_strain_rate>` - rate of strain for Smooth Mach Dynamics
|
|
* :doc:`smd/tlsph/stress <compute_smd_tlsph_stress>` - per-particle Cauchy stress tensor for SPH particles
|
|
* :doc:`smd/triangle/vertices <compute_smd_triangle_vertices>` - coordinates of vertices corresponding to the triangle elements of a mesh for Smooth Mach Dynamics
|
|
* :doc:`smd/ulsph/effm <compute_smd_ulsph_effm>` - per-particle effective shear modulus
|
|
* :doc:`smd/ulsph/num/neighs <compute_smd_ulsph_num_neighs>` - number of neighbor particles inside the smoothing kernel radius for Smooth Mach Dynamics
|
|
* :doc:`smd/ulsph/strain <compute_smd_ulsph_strain>` - logarithmic strain tensor for Smooth Mach Dynamics
|
|
* :doc:`smd/ulsph/strain/rate <compute_smd_ulsph_strain_rate>` - logarithmic strain rate for Smooth Mach Dynamics
|
|
* :doc:`smd/ulsph/stress <compute_smd_ulsph_stress>` - per-particle Cauchy stress tensor and von Mises equivalent stress in Smooth Mach Dynamics
|
|
* :doc:`smd/vol <compute_smd_vol>` - per-particle volumes and their sum in Smooth Mach Dynamics
|
|
* :doc:`snap <compute_sna_atom>` - gradients of SNAP energy and forces with respect to linear coefficients and related quantities for fitting SNAP potentials
|
|
* :doc:`sna/atom <compute_sna_atom>` - bispectrum components for each atom
|
|
* :doc:`sna/grid <compute_sna_atom>` - global array of bispectrum components on a regular grid
|
|
* :doc:`sna/grid/local <compute_sna_atom>` - local array of bispectrum components on a regular grid
|
|
* :doc:`snad/atom <compute_sna_atom>` - derivative of bispectrum components for each atom
|
|
* :doc:`snav/atom <compute_sna_atom>` - virial contribution from bispectrum components for each atom
|
|
* :doc:`sph/e/atom <compute_sph_e_atom>` - per-atom internal energy of Smooth-Particle Hydrodynamics atoms
|
|
* :doc:`sph/rho/atom <compute_sph_rho_atom>` - per-atom density of Smooth-Particle Hydrodynamics atoms
|
|
* :doc:`sph/t/atom <compute_sph_t_atom>` - per-atom internal temperature of Smooth-Particle Hydrodynamics atoms
|
|
* :doc:`spin <compute_spin>` - magnetic quantities for a system of atoms having spins
|
|
* :doc:`stress/atom <compute_stress_atom>` - stress tensor for each atom
|
|
* :doc:`stress/cartesian <compute_stress_cartesian>` - stress tensor in cartesian coordinates
|
|
* :doc:`stress/cylinder <compute_stress_curvilinear>` - stress tensor in cylindrical coordinates
|
|
* :doc:`stress/mop <compute_stress_mop>` - normal components of the local stress tensor using the method of planes
|
|
* :doc:`stress/mop/profile <compute_stress_mop>` - profile of the normal components of the local stress tensor using the method of planes
|
|
* :doc:`stress/spherical <compute_stress_curvilinear>` - stress tensor in spherical coordinates
|
|
* :doc:`stress/tally <compute_tally>` - stress between two groups of atoms via the tally callback mechanism
|
|
* :doc:`tdpd/cc/atom <compute_tdpd_cc_atom>` - per-atom chemical concentration of a specified species for each tDPD particle
|
|
* :doc:`temp <compute_temp>` - temperature of group of atoms
|
|
* :doc:`temp/asphere <compute_temp_asphere>` - temperature of aspherical particles
|
|
* :doc:`temp/body <compute_temp_body>` - temperature of body particles
|
|
* :doc:`temp/chunk <compute_temp_chunk>` - temperature of each chunk
|
|
* :doc:`temp/com <compute_temp_com>` - temperature after subtracting center-of-mass velocity
|
|
* :doc:`temp/cs <compute_temp_cs>` - temperature based on the center-of-mass velocity of atom pairs that are bonded to each other
|
|
* :doc:`temp/deform <compute_temp_deform>` - temperature excluding box deformation velocity
|
|
* :doc:`temp/deform/eff <compute_temp_deform_eff>` - temperature excluding box deformation velocity in the electron force field model
|
|
* :doc:`temp/drude <compute_temp_drude>` - temperature of Core--Drude pairs
|
|
* :doc:`temp/eff <compute_temp_eff>` - temperature of a group of nuclei and electrons in the electron force field model
|
|
* :doc:`temp/partial <compute_temp_partial>` - temperature excluding one or more dimensions of velocity
|
|
* :doc:`temp/profile <compute_temp_profile>` - temperature excluding a binned velocity profile
|
|
* :doc:`temp/ramp <compute_temp_ramp>` - temperature excluding ramped velocity component
|
|
* :doc:`temp/region <compute_temp_region>` - temperature of a region of atoms
|
|
* :doc:`temp/region/eff <compute_temp_region_eff>` - temperature of a region of nuclei and electrons in the electron force field model
|
|
* :doc:`temp/rotate <compute_temp_rotate>` - temperature of a group of atoms after subtracting out their center-of-mass and angular velocities
|
|
* :doc:`temp/sphere <compute_temp_sphere>` - temperature of spherical particles
|
|
* :doc:`temp/uef <compute_temp_uef>` - kinetic energy tensor in the reference frame of an applied flow field
|
|
* :doc:`ti <compute_ti>` - thermodynamic integration free energy values
|
|
* :doc:`torque/chunk <compute_torque_chunk>` - torque applied on each chunk
|
|
* :doc:`vacf <compute_vacf>` - velocity auto-correlation function of group of atoms
|
|
* :doc:`vcm/chunk <compute_vcm_chunk>` - velocity of center-of-mass for each chunk
|
|
* :doc:`viscosity/cos <compute_viscosity_cos>` - velocity profile under cosine-shaped acceleration
|
|
* :doc:`voronoi/atom <compute_voronoi_atom>` - Voronoi volume and neighbors for each atom
|
|
* :doc:`xrd <compute_xrd>` - X-ray diffraction intensity on a mesh of reciprocal lattice nodes
|
|
|
|
Restrictions
|
|
""""""""""""
|
|
none
|
|
|
|
Related commands
|
|
""""""""""""""""
|
|
|
|
:doc:`uncompute <uncompute>`, :doc:`compute_modify <compute_modify>`,
|
|
:doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/time <fix_ave_time>`,
|
|
:doc:`fix ave/histo <fix_ave_histo>`
|
|
|
|
Default
|
|
"""""""
|
|
|
|
none
|