\(\renewcommand{\AA}{\text{Å}}\)

compute stress/mop command

compute stress/mop/profile command

Syntax

compute ID group-ID style dir args keywords ...

  • ID, group-ID are documented in compute command

  • style = stress/mop or stress/mop/profile

  • dir = x or y or z is the direction normal to the plane

  • args = argument specific to the compute style

  • keywords = kin or conf or total or pair or bond or angle or dihedral (one or more can be specified)

stress/mop args = pos
  pos = lower or center or upper or coordinate value (distance units) is the position of the plane
stress/mop/profile args = origin delta
  origin = lower or center or upper or coordinate value (distance units) is the position of the first plane
  delta = value (distance units) is the distance between planes

Examples

compute 1 all stress/mop x lower total
compute 1 liquid stress/mop z 0.0 kin conf
fix 1 all ave/time 10 1000 10000 c_1[*] file mop.time
fix 1 all ave/time 10 1000 10000 c_1[2] file mop.time

compute 1 all stress/mop/profile x lower 0.1 total
compute 1 liquid stress/mop/profile z 0.0 0.25 kin conf
fix 1 all ave/time 500 20 10000 c_1[*] ave running overwrite file mopp.time mode vector

Description

Compute stress/mop and compute stress/mop/profile define computations that calculate components of the local stress tensor using the method of planes (Todd). Specifically in compute stress/mop calculates 3 components are computed in directions dir,x; dir,y; and dir,z; where dir is the direction normal to the plane, while in compute stress/mop/profile the profile of the stress is computed.

Contrary to methods based on histograms of atomic stress (i.e., using compute stress/atom), the method of planes is compatible with mechanical balance in heterogeneous systems and at interfaces (Todd).

The stress tensor is the sum of a kinetic term and a configurational term, which are given respectively by Eq. (21) and Eq. (16) in (Todd). For the kinetic part, the algorithm considers that atoms have crossed the plane if their positions at times \(t-\Delta t\) and \(t\) are one on either side of the plane, and uses the velocity at time \(t-\Delta t/2\) given by the velocity Verlet algorithm.

Added in version 15Jun2023: contributions from bond, angle and dihedral potentials

Between one and seven keywords can be used to indicate which contributions to the stress must be computed: total stress (total), kinetic stress (kin), configurational stress (conf), stress due to bond stretching (bond), stress due to angle bending (angle), stress due to dihedral terms (dihedral) and/or due to pairwise non-bonded interactions (pair).

NOTE 1: The configurational stress is computed considering all pairs of atoms where at least one atom belongs to group group-ID.

NOTE 2: The local stress does not include any Lennard-Jones tail corrections to the stress added by the pair_modify tail yes command, since those are contributions to the global system pressure.

NOTE 3: The local stress profile generated by compute stress/mop/profile is similar to that obtained by compute stress/cartesian. A key difference is that compute stress/mop/profile considers particles crossing a set of planes, while stress/cartesian computes averages for a set of small volumes. Moreover, stress/cartesian compute computes the diagonal components of the stress tensor \(P_{xx}\), \(P_{yy}\), and \(P_{zz}\), while stress/mop/profile computes the components \(P_{ix}\), \(P_{iy}\), and \(P_{iz}\), where \(i\) is the direction normal to the plane.

Output info

Compute stress/mop calculates a global vector (indices starting at 1), with 3 values for each declared keyword (in the order the keywords have been declared). For each keyword, the stress tensor components are ordered as follows: stress_dir,x, stress_dir,y, and stress_dir,z.

Compute stress/mop/profile instead calculates a global array, with 1 column giving the position of the planes where the stress tensor was computed, and with 3 columns of values for each declared keyword (in the order the keywords have been declared). For each keyword, the profiles of stress tensor components are ordered as follows: stress_dir,x; stress_dir,y; and stress_dir,z.

The values are in pressure units.

The values produced by this compute can be accessed by various output commands. For instance, the results can be written to a file using the fix ave/time command. Please see the example in the examples/PACKAGES/mop folder.

Restrictions

These styles are part of the EXTRA-COMPUTE package. They are only enabled if LAMMPS is built with that package. See the Build package doc page on for more info.

The method is implemented for orthogonal simulation boxes whose size does not change in time, and axis-aligned planes.

The method only works with two-body pair interactions, because it requires the class method Pair::single() to be implemented, which is not possible for manybody potentials. In particular, compute stress/mop/profile and stress/mop do not work with more than two-body pair interactions, long range (kspace) interactions and improper intramolecular interactions.

The impact of fixes that affect the stress (e.g. fix langevin) is also not included in the stress computed here.

Default

none

(Todd) B. D. Todd, Denis J. Evans, and Peter J. Daivis: “Pressure tensor for inhomogeneous fluids”, Phys. Rev. E 52, 1627 (1995).

(Ikeshoji) Ikeshoji, Hafskjold, Furuholt, Mol Sim, 29, 101-109, (2003).