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rLAMMPS lammps
pair_buck_coul.html
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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 buck/coul command
</H3>
<H3>
pair_style buck/coul/omp command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
pair_style buck/coul flag_buck flag_coul cutoff (cutoff2)
</PRE>
<UL><LI>
flag_buck =
<I>
long
</I>
or
<I>
cut
</I>
<PRE>
<I>
long
</I>
= use Kspace long-range summation for the dispersion term 1/r^6
<I>
cut
</I>
= use a cutoff
</PRE>
<LI>
flag_coul =
<I>
long
</I>
or
<I>
off
</I>
<PRE>
<I>
long
</I>
= use Kspace long-range summation for the Coulombic term 1/r
<I>
off
</I>
= omit the Coulombic term
</PRE>
<LI>
cutoff = global cutoff for Buckingham (and Coulombic if only 1 cutoff) (distance units)
<LI>
cutoff2 = global cutoff for Coulombic (optional) (distance units)
</UL>
<P><B>
Examples:
</B>
</P>
<PRE>
pair_style buck/coul cut off 2.5
pair_style buck/coul cut long 2.5 4.0
pair_style buck/coul long long 2.5 4.0
pair_coeff * * 1 1
pair_coeff 1 1 1 3 4
</PRE>
<P><B>
Description:
</B>
</P>
<P>
The
<I>
buck/coul
</I>
style computes a Buckingham potential (exp/6 instead of
Lennard-Jones 12/6) and Coulombic potential, given by
</P>
<CENTER><IMG
SRC =
"Eqs/pair_buck.jpg"
>
</CENTER>
<CENTER><IMG
SRC =
"Eqs/pair_coulomb.jpg"
>
</CENTER>
<P>
Rc is the cutoff. If one cutoff is specified in the pair_style
command, it is used for both the Buckingham and Coulombic terms. If
two cutoffs are specified, they are used as cutoffs for the Buckingham
and Coulombic terms respectively.
</P>
<P>
The purpose of this pair style is to capture long-range interactions
resulting from both attractive 1/r^6 Buckingham and Coulombic 1/r
interactions. This is done by use of the
<I>
flag_buck
</I>
and
<I>
flag_coul
</I>
settings. The "
<A
HREF =
"#Ismail"
>
Ismail
</A>
paper has more details on when it is
appropriate to include long-range 1/r^6 interactions, using this
potential.
</P>
<P>
If
<I>
flag_buck
</I>
is set to
<I>
long
</I>
, no cutoff is used on the Buckingham
1/r^6 dispersion term. The long-range portion is calculated by using
the
<A
HREF =
"kspace_style.html"
>
kspace_style ewald/n
</A>
command. The specified
Buckingham cutoff then determines which portion of the Buckingham
interactions are computed directly by the pair potential versus which
part is computed in reciprocal space via the Kspace style. If
<I>
flag_buck
</I>
is set to
<I>
cut
</I>
, the Buckingham interactions are simply
cutoff, as with
<A
HREF =
"pair_buck.html"
>
pair_style buck
</A>
.
</P>
<P>
If
<I>
flag_coul
</I>
is set to
<I>
long
</I>
, no cutoff is used on the Coulombic
interactions. The long-range portion is calculated by using any
style, including
<I>
ewald/n
</I>
of the
<A
HREF =
"kspace_style.html"
>
kspace_style
</A>
command. Note that if
<I>
flag_buck
</I>
is also set to long, then only the
<I>
ewald/n
</I>
Kspace style can perform the long-range calculations for
both the Buckingham and Coulombic interactions. If
<I>
flag_coul
</I>
is set
to
<I>
off
</I>
, Coulombic interactions are not computed.
</P>
<P>
The following coefficients must be defined for each pair of atoms
types via the
<A
HREF =
"pair_coeff.html"
>
pair_coeff
</A>
command as in the examples
above, or in the data file or restart files read by the
<A
HREF =
"read_data.html"
>
read_data
</A>
or
<A
HREF =
"read_restart.html"
>
read_restart
</A>
commands:
</P>
<UL><LI>
A (energy units)
<LI>
rho (distance units)
<LI>
C (energy-distance^6 units)
<LI>
cutoff (distance units)
<LI>
cutoff2 (distance units)
</UL>
<P>
The second coefficient, rho, must be greater than zero.
</P>
<P>
The latter 2 coefficients are optional. If not specified, the global
Buckingham and Coulombic cutoffs specified in the pair_style command
are used. If only one cutoff is specified, it is used as the cutoff
for both Buckingham and Coulombic interactions for this type pair. If
both coefficients are specified, they are used as the Buckingham and
Coulombic cutoffs for this type pair. Note that if you are using
<I>
flag_buck
</I>
set to
<I>
long
</I>
, you cannot specify a Buckingham cutoff for
an atom type pair, since only one global Buckingham cutoff is allowed.
Similarly, if you are using
<I>
flag_coul
</I>
set to
<I>
long
</I>
, you cannot
specify a Coulombic cutoff for an atom type pair, since only one
global Coulombic cutoff is allowed.
</P>
<HR>
<P>
Styles with a
<I>
cuda
</I>
,
<I>
gpu
</I>
,
<I>
omp
</I>
, or
<I>
opt
</I>
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
<A
HREF =
"Section_accelerate.html"
>
Section_accelerate
</A>
of the
manual. The accelerated styles take the same arguments and should
produce the same results, except for round-off and precision issues.
</P>
<P>
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the
<A
HREF =
"Section_start.html#start_3"
>
Making LAMMPS
</A>
section for more info.
</P>
<P>
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the
<A
HREF =
"Section_start.html#start_6"
>
-suffix command-line
switch
</A>
when you invoke LAMMPS, or you can
use the
<A
HREF =
"suffix.html"
>
suffix
</A>
command in your input script.
</P>
<P>
See
<A
HREF =
"Section_accelerate.html"
>
Section_accelerate
</A>
of the manual for
more instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>
Mixing, shift, table, tail correction, restart, rRESPA info
</B>
:
</P>
<P>
This pair styles does not support mixing. Thus, coefficients for all
I,J pairs must be specified explicitly.
</P>
<P>
This pair style supports the
<A
HREF =
"pair_modify.html"
>
pair_modify
</A>
shift
option for the energy of the exp() and 1/r^6 portion of the pair
interaction, assuming
<I>
flag_buck
</I>
is
<I>
cut
</I>
.
</P>
<P>
This pair style does not support the
<A
HREF =
"pair_modify.html"
>
pair_modify
</A>
shift option for the energy of the Buckingham portion of the pair
interaction.
</P>
<P>
This pair style does not support the
<A
HREF =
"pair_modify.html"
>
pair_modify
</A>
table option since a tabulation capability has not yet been added to
this potential.
</P>
<P>
This pair style write its information to
<A
HREF =
"restart.html"
>
binary restart
files
</A>
, so pair_style and pair_coeff commands do not need
to be specified in an input script that reads a restart file.
</P>
<P>
This pair style supports the use of the
<I>
inner
</I>
,
<I>
middle
</I>
, and
<I>
outer
</I>
keywords of the
<A
HREF =
"run_style.html"
>
run_style respa
</A>
command, meaning the
pairwise forces can be partitioned by distance at different levels of
the rRESPA hierarchy. See the
<A
HREF =
"run_style.html"
>
run_style
</A>
command for
details.
</P>
<HR>
<P><B>
Restrictions:
</B>
</P>
<P>
This style is part of the USER-EWALDN package. It is only enabled if
LAMMPS was built with that 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 =
"Ismail"
></A>
<P><B>
(Ismail)
</B>
Ismail, Tsige, In 't Veld, Grest, Molecular Physics
(accepted) (2007).
</P>
</HTML>
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