forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7654 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
0b90874adb
commit
7bef0cb6e8
Binary file not shown.
|
After Width: | Height: | Size: 4.7 KiB |
Binary file not shown.
|
After Width: | Height: | Size: 6.1 KiB |
|
|
@ -0,0 +1,96 @@
|
|||
<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>
|
||||
|
|
@ -0,0 +1,90 @@
|
|||
"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).
|
||||
Loading…
Reference in New Issue