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lammps/doc/src/pair_lj_cubic.txt
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
pair_style lj/cubic command :h3
pair_style lj/cubic/gpu command :h3
pair_style lj/cubic/omp command :h3
[Syntax:]
pair_style lj/cubic :pre
[Examples:]
pair_style lj/cubic
pair_coeff * * 1.0 0.8908987 :pre
[Description:]
The {lj/cubic} style computes a truncated LJ interaction potential
whose energy and force are continuous everywhere. Inside the
inflection point the interaction is identical to the standard 12/6
"Lennard-Jones"_pair_lj.html potential. The LJ function outside the
inflection point is replaced with a cubic function of distance. The
energy, force, and second derivative are continuous at the inflection
point. The cubic coefficient A3 is chosen so that both energy and
force go to zero at the cutoff distance. Outside the cutoff distance
the energy and force are zero.
:c,image(Eqs/pair_lj_cubic.jpg)
The location of the inflection point rs is defined
by the LJ diameter, rs/sigma = (26/7)^1/6. The cutoff distance
is defined by rc/rs = 67/48 or rc/sigma = 1.737....
The analytic expression for the
the cubic coefficient
A3*rmin^3/epsilon = 27.93... is given in the paper by
Holian and Ravelo "(Holian)"_#Holian.
This potential is commonly used to study the shock mechanics of FCC
solids, as in Ravelo et al. "(Ravelo)"_#Ravelo.
The following coefficients must be defined for each pair of atom types
via the "pair_coeff"_pair_coeff.html command as in the example above,
or in the data file or restart files read by the
"read_data"_read_data.html or "read_restart"_read_restart.html
commands, or by mixing as described below:
epsilon (energy units)
sigma (distance units) :ul
Note that sigma is defined in the LJ formula as the zero-crossing
distance for the potential, not as the energy minimum, which is
located at rmin = 2^(1/6)*sigma. In the above example, sigma =
0.8908987, so rmin = 1.
:line
Styles with a {cuda}, {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 in "Section_accelerate"_Section_accelerate.html
of the manual. 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 USER-CUDA, GPU, USER-INTEL,
KOKKOS, USER-OMP and OPT packages, respectively. They are only
enabled if LAMMPS was built with those packages. See the "Making
LAMMPS"_Section_start.html#start_3 section 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"_Section_start.html#start_7 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "Section_accelerate"_Section_accelerate.html of the manual for
more instructions on how to use the accelerated styles effectively.
:line
[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.
The lj/cubic pair style does not support the
"pair_modify"_pair_modify.html shift option,
since pair interaction is already smoothed to 0.0 at the
cutoff.
The "pair_modify"_pair_modify.html table option is not relevant
for this pair style.
The lj/cubic pair style does not support the
"pair_modify"_pair_modify.html tail option for adding long-range tail
corrections to energy and pressure, since there are no corrections for
a potential that goes to 0.0 at the cutoff.
The lj/cubic pair style writes its information to "binary
restart files"_restart.html, so pair_style and pair_coeff commands do
not need to be specified in an input script that reads a restart file.
The lj/cubic pair style can only be used via the {pair}
keyword of the "run_style respa"_run_style.html command. It does not
support the {inner}, {middle}, {outer} keywords.
:line
[Restrictions:] none
[Related commands:]
"pair_coeff"_pair_coeff.html
[Default:] none
:line
:link(Holian)
[(Holian)] Holian and Ravelo, Phys Rev B, 51, 11275 (1995).
:link(Ravelo)
[(Ravelo)] Ravelo, Holian, Germann and Lomdahl, Phys Rev B, 70, 014103 (2004).
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