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### pair_style lj96/cut command

### pair_style lj96/cut/gpu command

Syntax:

    pair_style style cutoff

- style = lj96/cut or lj96/cut/gpu
- cutoff = global cutoff for lj96/cut interactions (distance units)

Examples:

    pair_style lj96/cut 2.5
    pair_style lj96/cut/gpu 2.5
    pair_coeff * * 1.0 1.0 4.0
    pair_coeff 1 1 1.0 1.0

Description:

The lj96/cut style compute a 9/6 Lennard-Jones potential, instead of the standard 12/6 potential, given by

Rc is the cutoff.

Style lj96/cut/gpu is a GPU-enabled version of style lj96/cut. See more details below.

The following coefficients must be defined for each pair of atoms types via the pair_coeff command as in the examples above, or in the data file or restart files read by the read_data or read_restart commands, or by mixing as described below:

- epsilon (energy units)
- sigma (distance units)
- cutoff (distance units)

The last coefficient is optional. If not specified, the global LJ cutoff specified in the pair_style command is used.

The lj96/cut/gpu style is identical to the lj96/cut style, except that each processor off-loads its pairwise calculations to a GPU chip. Depending on the hardware available on your system this can provide a speed-up. See the Running on GPUs section of the manual for more details about hardware and software requirements for using GPUs.

More details about these settings and various possible hardware configuration are in this section of the manual.

Additional requirements in your input script to run with the lj96/cut/gpu style are as follows:

The newton pair setting must be off and fix gpu must be used. The fix controls the essential GPU selection and initialization steps

Mixing, shift, table, tail correction, restart, rRESPA info:

For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff distance for all of the lj/cut pair styles can be mixed. The default mix value is geometric. See the "pair_modify" command for details.

This pair style supports the pair_modify shift option for the energy of the pair interaction.

The pair_modify table option is not relevant for this pair style.

This pair style supports the pair_modify tail option for adding a long-range tail correction to the energy and pressure of the pair interaction.

This pair style writes its information to binary restart files, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file.

This pair style supports the use of the inner, middle, and outer keywords of the run_style respa command, meaning the pairwise forces can be partitioned by distance at different levels of the rRESPA hierarchy. See the run_style command for details.

Restrictions:

The lj96/cut/gpu style is part of the "gpu" package. It is only enabled if LAMMPS is built with this packages. See the Making LAMMPS section for more info.

Related commands:

pair_coeff

Default: none