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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8873 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2012-10-02 22:54:29 +00:00
parent 3af0a1fa59
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6 changed files with 57 additions and 48 deletions
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17
doc/Section_commands.html
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@ -460,7 +460,7 @@ package</A>.
<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born/coul/long/gpu</A></TD><TD ><A HREF = "pair_born.html">born/coul/long/omp</A></TD><TD ><A HREF = "pair_born.html">born/coul/wolf/gpu</A></TD><TD ><A HREF = "pair_born.html">born/coul/wolf/omp</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born/gpu</A></TD><TD ><A HREF = "pair_born.html">born/omp</A></TD><TD ><A HREF = "pair_brownian.html">brownian/omp</A></TD><TD ><A HREF = "pair_brownian.html">brownian/poly/omp</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/cut/cuda</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut/gpu</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut/omp</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long/cuda</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/long/gpu</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long/omp</A></TD><TD ><A HREF = "pair_buck_coul.html">buck/coul/omp</A></TD><TD ><A HREF = "pair_buck.html">buck/cuda</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/long/gpu</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long/omp</A></TD><TD ><A HREF = "pair_buck.html">buck/cuda</A></TD><TD ><A HREF = "pair_buck_disp.html">buck/disp/coul/long/omp</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/gpu</A></TD><TD ><A HREF = "pair_buck.html">buck/omp</A></TD><TD ><A HREF = "pair_colloid.html">colloid/gpu</A></TD><TD ><A HREF = "pair_colloid.html">colloid/omp</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_comb.html">comb/omp</A></TD><TD ><A HREF = "pair_coul.html">coul/cut/omp</A></TD><TD ><A HREF = "pair_coul.html">coul/debye/omp</A></TD><TD ><A HREF = "pair_coul.html">coul/dsf/gpu</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/long/gpu</A></TD><TD ><A HREF = "pair_coul.html">coul/long/omp</A></TD><TD ><A HREF = "pair_coul.html">coul/wolf</A></TD><TD ><A HREF = "pair_dipole.html">dipole/cut/gpu</A></TD></TR>
@ -473,13 +473,14 @@ package</A>.
<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/hertz/history/omp</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/cuda</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/history/omp</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/omp</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj/omp</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse/omp</A></TD><TD ><A HREF = "pair_line_lj.html">line/lj/omp</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/cuda</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/omp</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit/cuda</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit/omp</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/cuda</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/gpu</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/omp</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/opt</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/pppm/omp</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut/cuda</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut/omp</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/cuda</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/gpu</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/pppm/omp</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/omp</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/cuda</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/gpu</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/omp</A></TD><TD ><A HREF = "pair_lj_coul.html">lj/coul/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut/gpu</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye/omp</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/dsf/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/omp</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/opt</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/tip4p/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/tip4p/opt</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/pppm/omp</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/gpu</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/omp</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/proxy/omp</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/opt</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/pppm/omp</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut/cuda</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut/omp</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/cuda</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/gpu</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/pppm/omp</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/omp</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long/proxy/omp</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/cuda</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/gpu</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/omp</A></TD><TD ><A HREF = "pair_lj_disp.html">lj/disp/coul/long/omp</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye/cuda</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/dsf/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/cuda</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/proxy/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/opt</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/tip4p/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/proxy/tip4p/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/tip4p/opt</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/pppm/omp</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/pppm/tip4p/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/experimental/cuda</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/gpu</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/omp</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/opt</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand/cuda</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand/gpu</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj_expand.html">lj/expand/omp</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs/cuda</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs/omp</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/cuda</A></TD></TR>

8
doc/Section_commands.txt
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@ -753,8 +753,8 @@ package"_Section_accelerate.html.
"buck/coul/long/cuda"_pair_buck.html,
"buck/coul/long/gpu"_pair_buck.html,
"buck/coul/long/omp"_pair_buck.html,
"buck/coul/omp"_pair_buck_coul.html,
"buck/cuda"_pair_buck.html,
"buck/disp/coul/long/omp"_pair_buck_disp.html,
"buck/gpu"_pair_buck.html,
"buck/omp"_pair_buck.html,
"colloid/gpu"_pair_colloid.html,
@ -805,6 +805,7 @@ package"_Section_accelerate.html.
"lj/charmm/coul/long/cuda"_pair_charmm.html,
"lj/charmm/coul/long/gpu"_pair_charmm.html,
"lj/charmm/coul/long/omp"_pair_charmm.html,
"lj/charmm/coul/long/proxy/omp"_pair_charmm.html,
"lj/charmm/coul/long/opt"_pair_charmm.html,
"lj/charmm/coul/pppm/omp"_pair_charmm.html,
"lj/class2/coul/cut/cuda"_pair_class2.html,
@ -813,10 +814,11 @@ package"_Section_accelerate.html.
"lj/class2/coul/long/gpu"_pair_class2.html,
"lj/class2/coul/pppm/omp"_pair_class2.html,
"lj/class2/coul/long/omp"_pair_class2.html,
"lj/class2/coul/long/proxy/omp"_pair_class2.html,
"lj/class2/cuda"_pair_class2.html,
"lj/class2/gpu"_pair_class2.html,
"lj/class2/omp"_pair_class2.html,
"lj/coul/omp"_pair_lj_coul.html,
"lj/disp/coul/long/omp"_pair_lj_disp.html,
"lj/cut/coul/cut/cuda"_pair_lj.html,
"lj/cut/coul/cut/gpu"_pair_lj.html,
"lj/cut/coul/cut/omp"_pair_lj.html,
@ -827,8 +829,10 @@ package"_Section_accelerate.html.
"lj/cut/coul/long/cuda"_pair_lj.html,
"lj/cut/coul/long/gpu"_pair_lj.html,
"lj/cut/coul/long/omp"_pair_lj.html,
"lj/cut/coul/long/proxy/omp"_pair_lj.html,
"lj/cut/coul/long/opt"_pair_lj.html,
"lj/cut/coul/long/tip4p/omp"_pair_lj.html,
"lj/cut/coul/long/proxy/tip4p/omp"_pair_lj.html,
"lj/cut/coul/long/tip4p/opt"_pair_lj.html,
"lj/cut/coul/pppm/omp"_pair_lj.html,
"lj/cut/coul/pppm/tip4p/omp"_pair_lj.html,

21
doc/pair_buck_disp.html
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@ -9,13 +9,13 @@
<HR>
<H3>pair_style buck/coul command
<H3>pair_style buck/disp/coul/long command
</H3>
<H3>pair_style buck/coul/omp command
<H3>pair_style buck/disp/coul/long/omp command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>pair_style buck/coul flag_buck flag_coul cutoff (cutoff2)
<PRE>pair_style buck/disp/coul/long flag_buck flag_coul cutoff (cutoff2)
</PRE>
<UL><LI>flag_buck = <I>long</I> or <I>cut</I>
@ -33,16 +33,16 @@
</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
<PRE>pair_style buck/disp/coul/long cut off 2.5
pair_style buck/disp/coul/long cut long 2.5 4.0
pair_style buck/disp/coul/long 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>The <I>buck/disp/coul/long</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>
@ -158,9 +158,10 @@ details.
<P><B>Restrictions:</B>
</P>
<P>This style is part of the USER-EWALDN package. It is only enabled if
<P>This style is part of the KSPACE 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.
LAMMPS</A> section for more info. Note that
the KSPACE package is installed by default.
</P>
<P><B>Related commands:</B>
</P>

21
doc/pair_buck_disp.txt
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@ -6,12 +6,12 @@
:line
pair_style buck/coul command :h3
pair_style buck/coul/omp command :h3
pair_style buck/disp/coul/long command :h3
pair_style buck/disp/coul/long/omp command :h3
[Syntax:]
pair_style buck/coul flag_buck flag_coul cutoff (cutoff2) :pre
pair_style buck/disp/coul/long flag_buck flag_coul cutoff (cutoff2) :pre
flag_buck = {long} or {cut} :ulb,l
{long} = use Kspace long-range summation for the dispersion term 1/r^6
@ -24,16 +24,16 @@ cutoff2 = global cutoff for Coulombic (optional) (distance units) :l,ule
[Examples:]
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_style buck/disp/coul/long cut off 2.5
pair_style buck/disp/coul/long cut long 2.5 4.0
pair_style buck/disp/coul/long long long 2.5 4.0
pair_coeff * * 1 1
pair_coeff 1 1 1 3 4 :pre
[Description:]
The {buck/coul} style computes a Buckingham potential (exp/6 instead of
Lennard-Jones 12/6) and Coulombic potential, given by
The {buck/disp/coul/long} style computes a Buckingham potential (exp/6
instead of Lennard-Jones 12/6) and Coulombic potential, given by
:c,image(Eqs/pair_buck.jpg)
@ -149,9 +149,10 @@ details.
[Restrictions:]
This style is part of the USER-EWALDN package. It is only enabled if
This style is part of the KSPACE package. It is only enabled if
LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
LAMMPS"_Section_start.html#start_3 section for more info. Note that
the KSPACE package is installed by default.
[Related commands:]

19
doc/pair_lj_disp.html
View File

@ -9,13 +9,13 @@
<HR>
<H3>pair_style lj/coul command
<H3>pair_style lj/disp/coul/long command
</H3>
<H3>pair_style lj/coul/omp command
<H3>pair_style lj/disp/coul/long/omp command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>pair_style lj/coul flag_lj flag_coul cutoff (cutoff2)
<PRE>pair_style lj/disp/coul/long flag_lj flag_coul cutoff (cutoff2)
</PRE>
<UL><LI>flag_lj = <I>long</I> or <I>cut</I>
@ -33,15 +33,15 @@
</UL>
<P><B>Examples:</B>
</P>
<PRE>pair_style lj/coul cut off 2.5
pair_style lj/coul cut long 2.5 4.0
pair_style lj/coul long long 2.5 4.0
<PRE>pair_style lj/disp/coul/long cut off 2.5
pair_style lj/disp/coul/long cut long 2.5 4.0
pair_style lj/disp/coul/long 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>lj/coul</I> style computes the standard 12/6 Lennard-Jones and
<P>The <I>lj/disp/coul/long</I> style computes the standard 12/6 Lennard-Jones and
Coulombic potentials, given by
</P>
<CENTER><IMG SRC = "Eqs/pair_lj.jpg">
@ -162,9 +162,10 @@ details.
<P><B>Restrictions:</B>
</P>
<P>This style is part of the USER-EWALDN package. It is only enabled if
<P>This style is part of the KSPACE 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.
LAMMPS</A> section for more info. Note that
the KSPACE package is installed by default.
</P>
<P><B>Related commands:</B>
</P>

19
doc/pair_lj_disp.txt
View File

@ -6,12 +6,12 @@
:line
pair_style lj/coul command :h3
pair_style lj/coul/omp command :h3
pair_style lj/disp/coul/long command :h3
pair_style lj/disp/coul/long/omp command :h3
[Syntax:]
pair_style lj/coul flag_lj flag_coul cutoff (cutoff2) :pre
pair_style lj/disp/coul/long flag_lj flag_coul cutoff (cutoff2) :pre
flag_lj = {long} or {cut} :ulb,l
{long} = use Kspace long-range summation for the dispersion term 1/r^6
@ -24,15 +24,15 @@ cutoff2 = global cutoff for Coulombic (optional) (distance units) :l,ule
[Examples:]
pair_style lj/coul cut off 2.5
pair_style lj/coul cut long 2.5 4.0
pair_style lj/coul long long 2.5 4.0
pair_style lj/disp/coul/long cut off 2.5
pair_style lj/disp/coul/long cut long 2.5 4.0
pair_style lj/disp/coul/long long long 2.5 4.0
pair_coeff * * 1 1
pair_coeff 1 1 1 3 4 :pre
[Description:]
The {lj/coul} style computes the standard 12/6 Lennard-Jones and
The {lj/disp/coul/long} style computes the standard 12/6 Lennard-Jones and
Coulombic potentials, given by
:c,image(Eqs/pair_lj.jpg)
@ -153,9 +153,10 @@ details.
[Restrictions:]
This style is part of the USER-EWALDN package. It is only enabled if
This style is part of the KSPACE package. It is only enabled if
LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
LAMMPS"_Section_start.html#start_3 section for more info. Note that
the KSPACE package is installed by default.
[Related commands:]