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fix qeq/comb command

Accelerator Variants: qeq/comb/omp

Syntax

fix ID group-ID qeq/comb Nevery precision keyword value ...

  • ID, group-ID are documented in fix command

  • qeq/comb = style name of this fix command

  • Nevery = perform charge equilibration every this many steps

  • precision = convergence criterion for charge equilibration

  • zero or more keyword/value pairs may be appended

  • keyword = file

    file value = filename
  filename = name of file to write QEQ equilibration info to

Examples

fix 1 surface qeq/comb 10 0.0001

Description

Perform charge equilibration (QeQ) in conjunction with the COMB (Charge-Optimized Many-Body) potential as described in (COMB_1) and (COMB_2). It performs the charge equilibration portion of the calculation using the so-called QEq method, whereby the charge on each atom is adjusted to minimize the energy of the system. This fix can only be used with the COMB potential; see the fix qeq/reaxff command for a QeQ calculation that can be used with any potential.

Only charges on the atoms in the specified group are equilibrated. The fix relies on the pair style (COMB in this case) to calculate the per-atom electronegativity (effective force on the charges). An electronegativity equalization calculation (or QEq) is performed in an iterative fashion, which in parallel requires communication at each iteration for processors to exchange charge information about nearby atoms with each other. See Rappe_and_Goddard and Rick_and_Stuart for details.

During a run, charge equilibration is performed every Nevery time steps. Charge equilibration is also always enforced on the first step of each run. The precision argument controls the tolerance for the difference in electronegativity for all atoms during charge equilibration. Precision is a trade-off between the cost of performing charge equilibration (more iterations) and accuracy.

If the file keyword is used, then information about each equilibration calculation is written to the specified file.

Note

In order to solve the self-consistent equations for electronegativity equalization, LAMMPS imposes the additional constraint that all the charges in the fix group must add up to zero. The initial charge assignments should also satisfy this constraint. LAMMPS will print a warning if that is not the case.

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 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 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 when you invoke LAMMPS, or you can use the suffix command in your input script.

See the Accelerator packages page for more instructions on how to use the accelerated styles effectively.

Restart, fix_modify, output, run start/stop, minimize info

No information about this fix is written to binary restart files.

The fix_modify respa option is supported by this fix. This allows to set at which level of the r-RESPA integrator the fix is performing charge equilibration. Default is the outermost level.

This fix produces a per-atom vector which can be accessed by various output commands. The vector stores the gradient of the charge on each atom. The per-atom values be accessed on any timestep.

No parameter of this fix can be used with the start/stop keywords of the run command.

This fix can be invoked during energy minimization.

Restrictions

This fix command currently only supports pair style *comb*.

Default

No file output is performed.

(COMB_1) J. Yu, S. B. Sinnott, S. R. Phillpot, Phys Rev B, 75, 085311 (2007),

(COMB_2) T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, S. R. Phillpot, Phys Rev B, 81, 125328 (2010).

(Rappe_and_Goddard) A. K. Rappe, W. A. Goddard, J Phys Chem 95, 3358 (1991).

(Rick_and_Stuart) S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys 101, 16141 (1994).