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<HTML>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER>
<HR>
<H3>pair_style meam/spline
</H3>
<P><B>Syntax:</B>
</P>
<PRE>pair_style meam/spline
</PRE>
<P><B>Examples:</B>
</P>
<PRE>pair_style meam/spline
pair_coeff * * Ti.splinemeam
</PRE>
<P><B>Description:</B>
</P>
<P>The <I>meam/spline</I> style computes pairwise interactions for metals
using a variant of modified embedded-atom method (MEAM) potentials <A HREF = "#Lenosky">(Lenosky)</A>. The total
energy E is given by
</P>
<CENTER><IMG SRC = "spline_meam_formula1.png">
</CENTER>
<P>with the density at atom i
</P>
<CENTER><IMG SRC = "spline_meam_formula2.png">
</CENTER>
<P>where theta_jik is the angle between atoms j, i, and k centered on
atom i. The five functions Phi, U, rho, f, and g are represented by cubic
splines.
</P>
<P>The cutoffs and the coefficients for these spline functions are listed
in a parameter file which is specified by the <A HREF = "pair_coeff.html">pair_coeff</A> command.
Parameter files for different elements are
included in the "potentials" directory of the LAMMPS distribution and have a ".splinemeam" file suffix.
All of these files are parameterized in terms of LAMMPS <A HREF = "units.html">metal units</A>.
</P>
<P>IMPORTANT NOTE: The <I>meam/spline</I> style currently supports only single-element MEAM potentials.
</P>
<P>The cutoff for spline-based MEAM potentials is
not set in the pair_style or pair_coeff command; it is specified in
the potential parameter file.
</P>
<P>Unlike the EAM pair style, which retrieves the atomic mass from the potential file,
the spline-based MEAM potentials do not include mass information; thus you need to use the <A HREF = "mass.html">mass</A>
command to specify it.
</P>
<HR>
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
</P>
<P>The current version of this pair style does not support multiple element types or mixing.
It has been designed for pure elements only.
</P>
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
shift, table, and tail options.
</P>
<P>The <I>meam/spline</I> pair style does not write its information to <A HREF = "restart.html">binary restart
files</A>, since it is stored in an external potential parameter file.
Thus, you need to re-specify the pair_style and pair_coeff commands in
an input script that reads a restart file.
</P>
<P>The <I>meam/spline</I> pair style can only be used via the <I>pair</I> keyword of the
<A HREF = "run_style.html">run_style respa</A> command. They do not support the
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
</P>
<HR>
<P><B>Restrictions:</B>
</P>
<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on"
for pair interactions.
</P>
<P>This pair style is only enabled if LAMMPS was built with the USER-MISC package.
See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "pair_coeff.html">pair_coeff</A>
</P>
<P><B>Default:</B> none
</P>
<HR>
<A NAME = "Lenosky"></A>
<P><B>(Lenosky)</B> Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter, Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000).
</P>
</HTML>
doc/pair_meam_spline.txt 0 → 100644
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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 meam/spline :h3
[Syntax:]
pair_style meam/spline :pre
[Examples:]
pair_style meam/spline
pair_coeff * * Ti.splinemeam :pre
[Description:]
The {meam/spline} style computes pairwise interactions for metals
using a variant of modified embedded-atom method (MEAM) potentials "(Lenosky)"_#Lenosky. The total
energy E is given by
:c,image(spline_meam_formula1.png)
with the density at atom i
:c,image(spline_meam_formula2.png)
where theta_jik is the angle between atoms j, i, and k centered on
atom i. The five functions Phi, U, rho, f, and g are represented by cubic
splines.
The cutoffs and the coefficients for these spline functions are listed
in a parameter file which is specified by the "pair_coeff"_pair_coeff.html command.
Parameter files for different elements are
included in the "potentials" directory of the LAMMPS distribution and have a ".splinemeam" file suffix.
All of these files are parameterized in terms of LAMMPS "metal units"_units.html.
IMPORTANT NOTE: The {meam/spline} style currently supports only single-element MEAM potentials.
The cutoff for spline-based MEAM potentials is
not set in the pair_style or pair_coeff command; it is specified in
the potential parameter file.
Unlike the EAM pair style, which retrieves the atomic mass from the potential file,
the spline-based MEAM potentials do not include mass information; thus you need to use the "mass"_mass.html
command to specify it.
:line
[Mixing, shift, table, tail correction, restart, rRESPA info]:
The current version of this pair style does not support multiple element types or mixing.
It has been designed for pure elements only.
This pair style does not support the "pair_modify"_pair_modify.html
shift, table, and tail options.
The {meam/spline} pair style does not write its information to "binary restart
files"_restart.html, since it is stored in an external potential parameter file.
Thus, you need to re-specify the pair_style and pair_coeff commands in
an input script that reads a restart file.
The {meam/spline} pair style can only be used via the {pair} keyword of the
"run_style respa"_run_style.html command. They do not support the
{inner}, {middle}, {outer} keywords.
:line
[Restrictions:]
This pair style requires the "newton"_newton.html setting to be "on"
for pair interactions.
This pair style is only enabled if LAMMPS was built with the USER-MISC package.
See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
[Related commands:]
"pair_coeff"_pair_coeff.html
[Default:] none
:line
:link(Lenosky)
[(Lenosky)] Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter, Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000).
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