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diff --git a/doc/Eqs/eff_KE.jpg b/doc/Eqs/eff_KE.jpg
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diff --git a/doc/Eqs/eff_KE.tex b/doc/Eqs/eff_KE.tex
new file mode 100644
index 000000000..9f9af2fa2
--- /dev/null
+++ b/doc/Eqs/eff_KE.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+E_{KE} = \frac{\hbar^2 }{{m_{e} }}\sum\limits_i {\frac{3}{{2s_i^2 }}}
+$$
+
+\end{document}
diff --git a/doc/Eqs/eff_NN.jpg b/doc/Eqs/eff_NN.jpg
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index 000000000..f70768bf1
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diff --git a/doc/Eqs/eff_NN.tex b/doc/Eqs/eff_NN.tex
new file mode 100644
index 000000000..4f9bb6d13
--- /dev/null
+++ b/doc/Eqs/eff_NN.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+E_{NN} = \frac{1}{{4\pi \varepsilon _0 }}\sum\limits_{i < j} {\frac{{Z_i Z_j }}{{R_{ij} }}}
+$$
+
+\end{document}
diff --git a/doc/Eqs/eff_Ne.jpg b/doc/Eqs/eff_Ne.jpg
new file mode 100644
index 000000000..1ce103df6
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diff --git a/doc/Eqs/eff_Ne.tex b/doc/Eqs/eff_Ne.tex
new file mode 100644
index 000000000..e6813b125
--- /dev/null
+++ b/doc/Eqs/eff_Ne.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+E_{Ne} = - \frac{1}{{4\pi \varepsilon _0 }}\sum\limits_{i,j} {\frac{{Z_i }}{{R_{ij} }}Erf\left( {\frac{{\sqrt 2 R_{ij} }}{{s_j }}} \right)}
+$$
+
+\end{document}
diff --git a/doc/Eqs/eff_Pauli.jpg b/doc/Eqs/eff_Pauli.jpg
new file mode 100644
index 000000000..82b2c18c2
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diff --git a/doc/Eqs/eff_Pauli.tex b/doc/Eqs/eff_Pauli.tex
new file mode 100644
index 000000000..b6b8070cc
--- /dev/null
+++ b/doc/Eqs/eff_Pauli.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+E_{Pauli} = \sum\limits_{\sigma _i = \sigma _j } {E\left( { \uparrow \uparrow } \right)_{ij}} + \sum\limits_{\sigma _i \ne \sigma _j } {E\left( { \uparrow \downarrow } \right)_{ij}}
+$$
+
+\end{document}
diff --git a/doc/Eqs/eff_ee.jpg b/doc/Eqs/eff_ee.jpg
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index 000000000..25871e9b4
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diff --git a/doc/Eqs/eff_ee.tex b/doc/Eqs/eff_ee.tex
new file mode 100644
index 000000000..5d17e5557
--- /dev/null
+++ b/doc/Eqs/eff_ee.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+E_{ee} = \frac{1}{{4\pi \varepsilon _0 }}\sum\limits_{i < j} {\frac{1}{{r_{ij} }}Erf\left( {\frac{{\sqrt 2 r_{ij} }}{{\sqrt {s_i^2 + s_j^2 } }}} \right)}
+$$
+
+\end{document}
diff --git a/doc/Eqs/eff_energy_expression.jpg b/doc/Eqs/eff_energy_expression.jpg
new file mode 100644
index 000000000..e5ff7a185
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diff --git a/doc/Eqs/eff_energy_expression.tex b/doc/Eqs/eff_energy_expression.tex
new file mode 100644
index 000000000..f56380f64
--- /dev/null
+++ b/doc/Eqs/eff_energy_expression.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+U\left(R,r,s\right) = E_{NN} \left( R \right) + E_{Ne} \left( {R,r,s} \right) + E_{ee} \left( {r,s} \right) + E_{KE} \left( {r,s} \right) + E_{PR} \left( { \uparrow \downarrow ,S} \right)
+$$
+
+\end{document}
diff --git a/doc/Eqs/pair_tersoff_1.jpg b/doc/Eqs/pair_tersoff_1.jpg
index c34bd55b1..34cf988e9 100644
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diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index d0d379e4b..7d1d9bb75 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -1,484 +1,486 @@
<HTML>
<CENTER><A HREF = "Section_start.html">Previous Section</A> - <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> - <A HREF = "Section_howto.html">Next Section</A>
</CENTER>
<HR>
<H3>3. Commands
</H3>
<P>This section describes how a LAMMPS input script is formatted and what
commands are used to define a LAMMPS simulation.
</P>
3.1 <A HREF = "#3_1">LAMMPS input script</A><BR>
3.2 <A HREF = "#3_2">Parsing rules</A><BR>
3.3 <A HREF = "#3_3">Input script structure</A><BR>
3.4 <A HREF = "#3_4">Commands listed by category</A><BR>
3.5 <A HREF = "#3_5">Commands listed alphabetically</A> <BR>
<HR>
<A NAME = "3_1"></A><H4>3.1 LAMMPS input script
</H4>
<P>LAMMPS executes by reading commands from a input script (text file),
one line at a time. When the input script ends, LAMMPS exits. Each
command causes LAMMPS to take some action. It may set an internal
variable, read in a file, or run a simulation. Most commands have
default settings, which means you only need to use the command if you
wish to change the default.
</P>
<P>In many cases, the ordering of commands in an input script is not
important. However the following rules apply:
</P>
<P>(1) LAMMPS does not read your entire input script and then perform a
simulation with all the settings. Rather, the input script is read
one line at a time and each command takes effect when it is read.
Thus this sequence of commands:
</P>
<PRE>timestep 0.5
run 100
run 100
</PRE>
<P>does something different than this sequence:
</P>
<PRE>run 100
timestep 0.5
run 100
</PRE>
<P>In the first case, the specified timestep (0.5 fmsec) is used for two
simulations of 100 timesteps each. In the 2nd case, the default
timestep (1.0 fmsec) is used for the 1st 100 step simulation and a 0.5
fmsec timestep is used for the 2nd one.
</P>
<P>(2) Some commands are only valid when they follow other commands. For
example you cannot set the temperature of a group of atoms until atoms
have been defined and a group command is used to define which atoms
belong to the group.
</P>
<P>(3) Sometimes command B will use values that can be set by command A.
This means command A must precede command B in the input script if it
is to have the desired effect. For example, the
<A HREF = "read_data.html">read_data</A> command initializes the system by setting
up the simulation box and assigning atoms to processors. If default
values are not desired, the <A HREF = "processors.html">processors</A>,
<A HREF = "nthreads.html">nthreads</A>, and <A HREF = "boundary.html">boundary</A> commands need
to be used before read_data to tell LAMMPS how to map processors to
the simulation box.
</P>
<P>Many input script errors are detected by LAMMPS and an ERROR or
WARNING message is printed. <A HREF = "Section_errors.html">This section</A> gives
more information on what errors mean. The documentation for each
command lists restrictions on how the command can be used.
</P>
<HR>
<A NAME = "3_2"></A><H4>3.2 Parsing rules
</H4>
<P>Each non-blank line in the input script is treated as a command.
LAMMPS commands are case sensitive. Command names are lower-case, as
are specified command arguments. Upper case letters may be used in
file names or user-chosen ID strings.
</P>
<P>Here is how each line in the input script is parsed by LAMMPS:
</P>
<P>(1) If the last printable character on the line is a "&" character
(with no surrounding quotes), the command is assumed to continue on
the next line. The next line is concatenated to the previous line by
removing the "&" character and newline. This allows long commands to
be continued across two or more lines.
</P>
<P>(2) All characters from the first "#" character onward are treated as
comment and discarded. See an exception in (6). Note that a
comment after a trailing "&" character will prevent the command from
continuing on the next line. Also note that for multi-line commands a
single leading "#" will comment out the entire command.
</P>
<P>(3) The line is searched repeatedly for $ characters, which indicate
variables that are replaced with a text string. See an exception in
(6). If the $ is followed by curly brackets, then the variable name
is the text inside the curly brackets. If no curly brackets follow
the $, then the variable name is the single character immediately
following the $. Thus ${myTemp} and $x refer to variable names
"myTemp" and "x". See the <A HREF = "variable.html">variable</A> command for
details of how strings are assigned to variables and how they are
substituted for in input script commands.
</P>
<P>(4) The line is broken into "words" separated by whitespace (tabs,
spaces). Note that words can thus contain letters, digits,
underscores, or punctuation characters.
</P>
<P>(5) The first word is the command name. All successive words in the
line are arguments.
</P>
<P>(6) If you want text with spaces to be treated as a single argument,
it can be enclosed in double quotes. The quotes are removed when the
single argument is stored in its final form. See the <A HREF = "dump_modify.html">dump modify
format</A> or <A HREF = "if.html">if</A> commands for examples. A "#"
or "$" character that is between double quotes will not be treated as
a comment indicator in (2) or substituted for as a variable in (3).
</P>
<HR>
<H4><A NAME = "3_3"></A>3.3 Input script structure
</H4>
<P>This section describes the structure of a typical LAMMPS input script.
The "examples" directory in the LAMMPS distribution contains many
sample input scripts; the corresponding problems are discussed in
<A HREF = "Section_example.html">this section</A>, and animated on the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
Site</A>.
</P>
<P>A LAMMPS input script typically has 4 parts:
</P>
<OL><LI>Initialization
<LI>Atom definition
<LI>Settings
<LI>Run a simulation
</OL>
<P>The last 2 parts can be repeated as many times as desired. I.e. run a
simulation, change some settings, run some more, etc. Each of the 4
parts is now described in more detail. Remember that almost all the
commands need only be used if a non-default value is desired.
</P>
<P>(1) Initialization
</P>
<P>Set parameters that need to be defined before atoms are created or
read-in from a file.
</P>
<P>The relevant commands are <A HREF = "units.html">units</A>,
<A HREF = "dimension.html">dimension</A>, <A HREF = "newton.html">newton</A>,
<A HREF = "nthreads.html">nthreads</A>, <A HREF = "processors.html">processors</A>,
<A HREF = "boundary.html">boundary</A>, <A HREF = "atom_style.html">atom_style</A>,
<A HREF = "atom_modify.html">atom_modify</A>.
</P>
<P>If force-field parameters appear in the files that will be read, these
commands tell LAMMPS what kinds of force fields are being used:
<A HREF = "pair_style.html">pair_style</A>, <A HREF = "bond_style.html">bond_style</A>,
<A HREF = "angle_style.html">angle_style</A>, <A HREF = "dihedral_style.html">dihedral_style</A>,
<A HREF = "improper_style.html">improper_style</A>.
</P>
<P>(2) Atom definition
</P>
<P>There are 3 ways to define atoms in LAMMPS. Read them in from a data
or restart file via the <A HREF = "read_data.html">read_data</A> or
<A HREF = "read_restart.html">read_restart</A> commands. These files can contain
molecular topology information. Or create atoms on a lattice (with no
molecular topology), using these commands: <A HREF = "lattice.html">lattice</A>,
<A HREF = "region.html">region</A>, <A HREF = "create_box.html">create_box</A>,
<A HREF = "create_atoms.html">create_atoms</A>. The entire set of atoms can be
duplicated to make a larger simulation using the
<A HREF = "replicate.html">replicate</A> command.
</P>
<P>(3) Settings
</P>
<P>Once atoms and molecular topology are defined, a variety of settings
can be specified: force field coefficients, simulation parameters,
output options, etc.
</P>
<P>Force field coefficients are set by these commands (they can also be
set in the read-in files): <A HREF = "pair_coeff.html">pair_coeff</A>,
<A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "angle_coeff.html">angle_coeff</A>,
<A HREF = "dihedral_coeff.html">dihedral_coeff</A>,
<A HREF = "improper_coeff.html">improper_coeff</A>,
<A HREF = "kspace_style.html">kspace_style</A>, <A HREF = "dielectric.html">dielectric</A>,
<A HREF = "special_bonds.html">special_bonds</A>.
</P>
<P>Various simulation parameters are set by these commands:
<A HREF = "neighbor.html">neighbor</A>, <A HREF = "neigh_modify.html">neigh_modify</A>,
<A HREF = "group.html">group</A>, <A HREF = "timestep.html">timestep</A>,
<A HREF = "reset_timestep.html">reset_timestep</A>, <A HREF = "run_style.html">run_style</A>,
<A HREF = "min_style.html">min_style</A>, <A HREF = "min_modify.html">min_modify</A>.
</P>
<P>Fixes impose a variety of boundary conditions, time integration, and
diagnostic options. The <A HREF = "fix.html">fix</A> command comes in many flavors.
</P>
<P>Various computations can be specified for execution during a
simulation using the <A HREF = "compute.html">compute</A>,
<A HREF = "compute_modify.html">compute_modify</A>, and <A HREF = "variable.html">variable</A>
commands.
</P>
<P>Output options are set by the <A HREF = "thermo.html">thermo</A>, <A HREF = "dump.html">dump</A>,
and <A HREF = "restart.html">restart</A> commands.
</P>
<P>(4) Run a simulation
</P>
<P>A molecular dynamics simulation is run using the <A HREF = "run.html">run</A>
command. Energy minimization (molecular statics) is performed using
the <A HREF = "minimize.html">minimize</A> command. A parallel tempering
(replica-exchange) simulation can be run using the
<A HREF = "temper.html">temper</A> command.
</P>
<HR>
<A NAME = "3_4"></A><H4>3.4 Commands listed by category
</H4>
<P>This section lists all LAMMPS commands, grouped by category. The
<A HREF = "#3_5">next section</A> lists the same commands alphabetically. Note that
some style options for some commands are part of specific LAMMPS
packages, which means they cannot be used unless the package was
included when LAMMPS was built. Not all packages are included in a
default LAMMPS build. These dependencies are listed as Restrictions
in the command's documentation.
</P>
<P>Initialization:
</P>
<P><A HREF = "atom_modify.html">atom_modify</A>, <A HREF = "atom_style.html">atom_style</A>,
<A HREF = "boundary.html">boundary</A>, <A HREF = "dimension.html">dimension</A>,
<A HREF = "newton.html">newton</A>, <A HREF = "nthreads.html">nthreads</A>,
<A HREF = "processors.html">processors</A>, <A HREF = "units.html">units</A>
</P>
<P>Atom definition:
</P>
<P><A HREF = "create_atoms.html">create_atoms</A>, <A HREF = "create_box.html">create_box</A>,
<A HREF = "lattice.html">lattice</A>, <A HREF = "read_data.html">read_data</A>,
<A HREF = "read_restart.html">read_restart</A>, <A HREF = "region.html">region</A>,
<A HREF = "replicate.html">replicate</A>
</P>
<P>Force fields:
</P>
<P><A HREF = "angle_coeff.html">angle_coeff</A>, <A HREF = "angle_style.html">angle_style</A>,
<A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "bond_style.html">bond_style</A>,
<A HREF = "dielectric.html">dielectric</A>, <A HREF = "dihedral_coeff.html">dihedral_coeff</A>,
<A HREF = "dihedral_style.html">dihedral_style</A>,
<A HREF = "improper_coeff.html">improper_coeff</A>,
<A HREF = "improper_style.html">improper_style</A>,
<A HREF = "kspace_modify.html">kspace_modify</A>, <A HREF = "kspace_style.html">kspace_style</A>,
<A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_modify.html">pair_modify</A>,
<A HREF = "pair_style.html">pair_style</A>, <A HREF = "pair_write.html">pair_write</A>,
<A HREF = "special_bonds.html">special_bonds</A>
</P>
<P>Settings:
</P>
<P><A HREF = "communicate.html">communicate</A>, <A HREF = "dipole.html">dipole</A>,
<A HREF = "group.html">group</A>, <A HREF = "mass.html">mass</A>, <A HREF = "min_modify.html">min_modify</A>,
<A HREF = "min_style.html">min_style</A>, <A HREF = "neigh_modify.html">neigh_modify</A>,
<A HREF = "neighbor.html">neighbor</A>, <A HREF = "reset_timestep.html">reset_timestep</A>,
<A HREF = "run_style.html">run_style</A>, <A HREF = "set.html">set</A>, <A HREF = "shape.html">shape</A>,
<A HREF = "timestep.html">timestep</A>, <A HREF = "velocity.html">velocity</A>
</P>
<P>Fixes:
</P>
<P><A HREF = "fix.html">fix</A>, <A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "unfix.html">unfix</A>
</P>
<P>Computes:
</P>
<P><A HREF = "compute.html">compute</A>, <A HREF = "compute_modify.html">compute_modify</A>,
<A HREF = "uncompute.html">uncompute</A>
</P>
<P>Output:
</P>
<P><A HREF = "dump.html">dump</A>, <A HREF = "dump_modify.html">dump_modify</A>,
<A HREF = "restart.html">restart</A>, <A HREF = "thermo.html">thermo</A>,
<A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "thermo_style.html">thermo_style</A>,
<A HREF = "undump.html">undump</A>, <A HREF = "write_restart.html">write_restart</A>
</P>
<P>Actions:
</P>
<P><A HREF = "delete_atoms.html">delete_atoms</A>, <A HREF = "delete_bonds.html">delete_bonds</A>,
<A HREF = "displace_atoms.html">displace_atoms</A>,
<A HREF = "displace_box.html">displace_box</A>, <A HREF = "minimize.html">minimize</A>,
<A HREF = "prd.html">prd</A>, <A HREF = "run.html">run</A>, <A HREF = "temper.html">temper</A>
</P>
<P>Miscellaneous:
</P>
<P><A HREF = "clear.html">clear</A>, <A HREF = "echo.html">echo</A>, <A HREF = "if.html">if</A>,
<A HREF = "include.html">include</A>, <A HREF = "jump.html">jump</A>, <A HREF = "label.html">label</A>,
<A HREF = "log.html">log</A>, <A HREF = "next.html">next</A>, <A HREF = "print.html">print</A>,
<A HREF = "shell.html">shell</A>, <A HREF = "variable.html">variable</A>
</P>
<HR>
<H4><A NAME = "3_5"></A><A NAME = "comm"></A>3.5 Individual commands
</H4>
<P>This section lists all LAMMPS commands alphabetically, with a separate
listing below of styles within certain commands. The <A HREF = "#3_4">previous
section</A> lists the same commands, grouped by category. Note that
some style options for some commands are part of specific LAMMPS
packages, which means they cannot be used unless the package was
included when LAMMPS was built. Not all packages are included in a
default LAMMPS build. These dependencies are listed as Restrictions
in the command's documentation.
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD ><A HREF = "angle_coeff.html">angle_coeff</A></TD><TD ><A HREF = "angle_style.html">angle_style</A></TD><TD ><A HREF = "atom_modify.html">atom_modify</A></TD><TD ><A HREF = "atom_style.html">atom_style</A></TD><TD ><A HREF = "bond_coeff.html">bond_coeff</A></TD><TD ><A HREF = "bond_style.html">bond_style</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "boundary.html">boundary</A></TD><TD ><A HREF = "change_box.html">change_box</A></TD><TD ><A HREF = "clear.html">clear</A></TD><TD ><A HREF = "communicate.html">communicate</A></TD><TD ><A HREF = "compute.html">compute</A></TD><TD ><A HREF = "compute_modify.html">compute_modify</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "create_atoms.html">create_atoms</A></TD><TD ><A HREF = "create_box.html">create_box</A></TD><TD ><A HREF = "delete_atoms.html">delete_atoms</A></TD><TD ><A HREF = "delete_bonds.html">delete_bonds</A></TD><TD ><A HREF = "dielectric.html">dielectric</A></TD><TD ><A HREF = "dihedral_coeff.html">dihedral_coeff</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "dihedral_style.html">dihedral_style</A></TD><TD ><A HREF = "dimension.html">dimension</A></TD><TD ><A HREF = "dipole.html">dipole</A></TD><TD ><A HREF = "displace_atoms.html">displace_atoms</A></TD><TD ><A HREF = "displace_box.html">displace_box</A></TD><TD ><A HREF = "dump.html">dump</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "dump_modify.html">dump_modify</A></TD><TD ><A HREF = "echo.html">echo</A></TD><TD ><A HREF = "fix.html">fix</A></TD><TD ><A HREF = "fix_modify.html">fix_modify</A></TD><TD ><A HREF = "group.html">group</A></TD><TD ><A HREF = "if.html">if</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "improper_coeff.html">improper_coeff</A></TD><TD ><A HREF = "improper_style.html">improper_style</A></TD><TD ><A HREF = "include.html">include</A></TD><TD ><A HREF = "jump.html">jump</A></TD><TD ><A HREF = "kspace_modify.html">kspace_modify</A></TD><TD ><A HREF = "kspace_style.html">kspace_style</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "label.html">label</A></TD><TD ><A HREF = "lattice.html">lattice</A></TD><TD ><A HREF = "log.html">log</A></TD><TD ><A HREF = "mass.html">mass</A></TD><TD ><A HREF = "minimize.html">minimize</A></TD><TD ><A HREF = "min_modify.html">min_modify</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "min_style.html">min_style</A></TD><TD ><A HREF = "neigh_modify.html">neigh_modify</A></TD><TD ><A HREF = "neighbor.html">neighbor</A></TD><TD ><A HREF = "newton.html">newton</A></TD><TD ><A HREF = "next.html">next</A></TD><TD ><A HREF = "nthreads.html">nthreads</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_coeff.html">pair_coeff</A></TD><TD ><A HREF = "pair_modify.html">pair_modify</A></TD><TD ><A HREF = "pair_style.html">pair_style</A></TD><TD ><A HREF = "pair_write.html">pair_write</A></TD><TD ><A HREF = "prd.html">prd</A></TD><TD ><A HREF = "print.html">print</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "processors.html">processors</A></TD><TD ><A HREF = "read_data.html">read_data</A></TD><TD ><A HREF = "read_restart.html">read_restart</A></TD><TD ><A HREF = "region.html">region</A></TD><TD ><A HREF = "replicate.html">replicate</A></TD><TD ><A HREF = "reset_timestep.html">reset_timestep</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "restart.html">restart</A></TD><TD ><A HREF = "run.html">run</A></TD><TD ><A HREF = "run_style.html">run_style</A></TD><TD ><A HREF = "set.html">set</A></TD><TD ><A HREF = "shape.html">shape</A></TD><TD ><A HREF = "shell.html">shell</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "special_bonds.html">special_bonds</A></TD><TD ><A HREF = "temper.html">temper</A></TD><TD ><A HREF = "thermo.html">thermo</A></TD><TD ><A HREF = "thermo_modify.html">thermo_modify</A></TD><TD ><A HREF = "thermo_style.html">thermo_style</A></TD><TD ><A HREF = "timestep.html">timestep</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "uncompute.html">uncompute</A></TD><TD ><A HREF = "undump.html">undump</A></TD><TD ><A HREF = "unfix.html">unfix</A></TD><TD ><A HREF = "units.html">units</A></TD><TD ><A HREF = "variable.html">variable</A></TD><TD ><A HREF = "velocity.html">velocity</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "write_restart.html">write_restart</A>
</TD></TR></TABLE></DIV>
<HR>
<H4>Fix styles
</H4>
<P>See the <A HREF = "fix.html">fix</A> command for one-line descriptions
of each style or click on the style itself for a full description:
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD ><A HREF = "fix_adapt.html">adapt</A></TD><TD ><A HREF = "fix_addforce.html">addforce</A></TD><TD ><A HREF = "fix_aveforce.html">aveforce</A></TD><TD ><A HREF = "fix_ave_atom.html">ave/atom</A></TD><TD ><A HREF = "fix_ave_correlate.html">ave/correlate</A></TD><TD ><A HREF = "fix_ave_histo.html">ave/histo</A></TD><TD ><A HREF = "fix_ave_spatial.html">ave/spatial</A></TD><TD ><A HREF = "fix_ave_time.html">ave/time</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "fix_bond_break.html">bond/break</A></TD><TD ><A HREF = "fix_bond_create.html">bond/create</A></TD><TD ><A HREF = "fix_bond_swap.html">bond/swap</A></TD><TD ><A HREF = "fix_box_relax.html">box/relax</A></TD><TD ><A HREF = "fix_deform.html">deform</A></TD><TD ><A HREF = "fix_deposit.html">deposit</A></TD><TD ><A HREF = "fix_drag.html">drag</A></TD><TD ><A HREF = "fix_dt_reset.html">dt/reset</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "fix_efield.html">efield</A></TD><TD ><A HREF = "fix_enforce2d.html">enforce2d</A></TD><TD ><A HREF = "fix_evaporate.html">evaporate</A></TD><TD ><A HREF = "fix_freeze.html">freeze</A></TD><TD ><A HREF = "fix_gravity.html">gravity</A></TD><TD ><A HREF = "fix_heat.html">heat</A></TD><TD ><A HREF = "fix_indent.html">indent</A></TD><TD ><A HREF = "fix_langevin.html">langevin</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "fix_lineforce.html">lineforce</A></TD><TD ><A HREF = "fix_momentum.html">momentum</A></TD><TD ><A HREF = "fix_move.html">move</A></TD><TD ><A HREF = "fix_msst.html">msst</A></TD><TD ><A HREF = "fix_nh.html">nph</A></TD><TD ><A HREF = "fix_nph_asphere.html">nph/asphere</A></TD><TD ><A HREF = "fix_nph_sphere.html">nph/sphere</A></TD><TD ><A HREF = "fix_nh.html">npt</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "fix_npt_asphere.html">npt/asphere</A></TD><TD ><A HREF = "fix_npt_sphere.html">npt/sphere</A></TD><TD ><A HREF = "fix_nve.html">nve</A></TD><TD ><A HREF = "fix_nve_asphere.html">nve/asphere</A></TD><TD ><A HREF = "fix_nve_limit.html">nve/limit</A></TD><TD ><A HREF = "fix_nve_noforce.html">nve/noforce</A></TD><TD ><A HREF = "fix_nve_sphere.html">nve/sphere</A></TD><TD ><A HREF = "fix_nh.html">nvt</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "fix_nvt_asphere.html">nvt/asphere</A></TD><TD ><A HREF = "fix_nvt_sllod.html">nvt/sllod</A></TD><TD ><A HREF = "fix_nvt_sphere.html">nvt/sphere</A></TD><TD ><A HREF = "fix_orient_fcc.html">orient/fcc</A></TD><TD ><A HREF = "fix_planeforce.html">planeforce</A></TD><TD ><A HREF = "fix_poems.html">poems</A></TD><TD ><A HREF = "fix_pour.html">pour</A></TD><TD ><A HREF = "fix_press_berendsen.html">press/berendsen</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "fix_print.html">print</A></TD><TD ><A HREF = "fix_qeq_comb.html">qeq/comb</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD><TD ><A HREF = "fix_rigid.html">rigid</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nvt</A></TD><TD ><A HREF = "fix_setforce.html">setforce</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "fix_shake.html">shake</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD><TD ><A HREF = "fix_store_force.html">store/force</A></TD><TD ><A HREF = "fix_store_state.html">store/state</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_ttm.html">ttm</A></TD><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous</A></TD><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A>
</TD></TR></TABLE></DIV>
<P>These are fix styles contributed by users, which can be used if
<A HREF = "Section_start.html#2_3">LAMMPS is built with the appropriate package</A>.
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "fix_atc.html">atc</A></TD><TD ><A HREF = "fix_imd.html">imd</A></TD><TD ><A HREF = "fix_smd.html">smd</A>
+<TR ALIGN="center"><TD ><A HREF = "fix_atc.html">atc</A></TD><TD ><A HREF = "fix_imd.html">imd</A></TD><TD ><A HREF = "fix_langevin_eff.html">langevin/eff</A></TD><TD ><A HREF = "fix_nh_eff.html">nph/eff</A></TD><TD ><A HREF = "fix_nh_eff.html">npt/eff</A></TD><TD ><A HREF = "fix_nve_eff.html">nve/eff</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_nh_eff.html">nvt/eff</A></TD><TD ><A HREF = "fix_nvt_sllod_eff.html">nvt/sllod/eff</A></TD><TD ><A HREF = "fix_smd.html">smd</A></TD><TD ><A HREF = "fix_temp_rescale_eff.html">temp/rescale/eff</A>
</TD></TR></TABLE></DIV>
<HR>
<H4>Compute styles
</H4>
<P>See the <A HREF = "compute.html">compute</A> command for one-line descriptions of
each style or click on the style itself for a full description:
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD ><A HREF = "compute_angle_local.html">angle/local</A></TD><TD ><A HREF = "compute_bond_local.html">bond/local</A></TD><TD ><A HREF = "compute_centro_atom.html">centro/atom</A></TD><TD ><A HREF = "compute_cna_atom.html">cna/atom</A></TD><TD ><A HREF = "compute_com.html">com</A></TD><TD ><A HREF = "compute_com_molecule.html">com/molecule</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "compute_coord_atom.html">coord/atom</A></TD><TD ><A HREF = "compute_damage_atom.html">damage/atom</A></TD><TD ><A HREF = "compute_dihedral_local.html">dihedral/local</A></TD><TD ><A HREF = "compute_displace_atom.html">displace/atom</A></TD><TD ><A HREF = "compute_erotate_asphere.html">erotate/asphere</A></TD><TD ><A HREF = "compute_erotate_sphere.html">erotate/sphere</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "compute_event_displace.html">event/displace</A></TD><TD ><A HREF = "compute_group_group.html">group/group</A></TD><TD ><A HREF = "compute_gyration.html">gyration</A></TD><TD ><A HREF = "compute_gyration_molecule.html">gyration/molecule</A></TD><TD ><A HREF = "compute_heat_flux.html">heat/flux</A></TD><TD ><A HREF = "compute_improper_local.html">improper/local</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "compute_ke.html">ke</A></TD><TD ><A HREF = "compute_ke_atom.html">ke/atom</A></TD><TD ><A HREF = "compute_msd.html">msd</A></TD><TD ><A HREF = "compute_msd_molecule.html">msd/molecule</A></TD><TD ><A HREF = "compute_pair_local.html">pair/local</A></TD><TD ><A HREF = "compute_pe.html">pe</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD><TD ><A HREF = "compute_pressure.html">pressure</A></TD><TD ><A HREF = "compute_property_atom.html">property/atom</A></TD><TD ><A HREF = "compute_property_local.html">property/local</A></TD><TD ><A HREF = "compute_property_molecule.html">property/molecule</A></TD><TD ><A HREF = "compute_rdf.html">rdf</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "compute_reduce.html">reduce</A></TD><TD ><A HREF = "compute_reduce.html">reduce/region</A></TD><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD><TD ><A HREF = "compute_temp_partial.html">temp/partial</A></TD><TD ><A HREF = "compute_temp_profile.html">temp/profile</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD><TD ><A HREF = "compute_temp_region.html">temp/region</A></TD><TD ><A HREF = "compute_temp_sphere.html">temp/sphere</A>
</TD></TR></TABLE></DIV>
<P>These are compute styles contributed by users, which can be used if
<A HREF = "Section_start.html#2_3">LAMMPS is built with the appropriate package</A>.
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "compute_ackland_atom.html">ackland/atom</A>
+<TR ALIGN="center"><TD ><A HREF = "compute_ackland_atom.html">ackland/atom</A></TD><TD ><A HREF = "compute_ke_eff.html">ke/eff</A></TD><TD ><A HREF = "compute_ke_atom_eff.html">ke/atom/eff</A></TD><TD ><A HREF = "compute_temp_eff.html">temp/eff</A></TD><TD ><A HREF = "compute_temp_deform_eff.html">temp/deform/eff</A></TD><TD ><A HREF = "compute_temp_region_eff.html">temp/region/eff</A>
</TD></TR></TABLE></DIV>
<HR>
<H4>Pair_style potentials
</H4>
<P>See the <A HREF = "pair_style.html">pair_style</A> command for an overview of pair
potentials. Click on the style itself for a full description:
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD ><A HREF = "pair_none.html">none</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid/overlay</A></TD><TD ><A HREF = "pair_airebo.html">airebo</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born/coul/long</A></TD><TD ><A HREF = "pair_buck.html">buck</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_colloid.html">colloid</A></TD><TD ><A HREF = "pair_comb.html">comb</A></TD><TD ><A HREF = "pair_coul.html">coul/cut</A></TD><TD ><A HREF = "pair_coul.html">coul/debye</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/long</A></TD><TD ><A HREF = "pair_dipole.html">dipole/cut</A></TD><TD ><A HREF = "pair_dpd.html">dpd</A></TD><TD ><A HREF = "pair_dpd.html">dpd/tstat</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD><TD ><A HREF = "pair_eam.html">eam</A></TD><TD ><A HREF = "pair_eam.html">eam/opt</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/alloy/opt</A></TD><TD ><A HREF = "pair_eam.html">eam/fs</A></TD><TD ><A HREF = "pair_eam.html">eam/fs/opt</A></TD><TD ><A HREF = "pair_eim.html">eim</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_gayberne.html">gayberne</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne/gpu</A></TD><TD ><A HREF = "pair_gran.html">gran/hertz/history</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/hooke/history</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/opt</A></TD><TD ><A HREF = "pair_class2.html">lj/class2</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/gpu</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/opt</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/tip4p</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_gromacs.html">lj/gromacs</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth</A></TD><TD ><A HREF = "pair_lj96_cut.html">lj96/cut</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_lubricate.html">lubricate</A></TD><TD ><A HREF = "pair_meam.html">meam</A></TD><TD ><A HREF = "pair_morse.html">morse</A></TD><TD ><A HREF = "pair_morse.html">morse/opt</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_peri.html">peri/lps</A></TD><TD ><A HREF = "pair_peri.html">peri/pmb</A></TD><TD ><A HREF = "pair_reax.html">reax</A></TD><TD ><A HREF = "pair_resquared.html">resquared</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_soft.html">soft</A></TD><TD ><A HREF = "pair_sw.html">sw</A></TD><TD ><A HREF = "pair_table.html">table</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid</A>
</TD></TR></TABLE></DIV>
<P>These are pair styles contributed by users, which can be used if
<A HREF = "Section_start.html#2_3">LAMMPS is built with the appropriate package</A>.
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD ><A HREF = "pair_buck_coul.html">buck/coul</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/cut</A></TD><TD ><A HREF = "pair_cmm.html">cg/cmm/coul/long</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_coul_diel.html">coul/diel</A></TD><TD ><A HREF = "pair_eam.html">eam/cd</A></TD><TD ><A HREF = "pair_gauss.html">gauss/cut</A></TD><TD ><A HREF = "pair_lj_coul.html">lj/coul</A>
+<TR ALIGN="center"><TD ><A HREF = "pair_coul_diel.html">coul/diel</A></TD><TD ><A HREF = "pair_eam.html">eam/cd</A></TD><TD ><A HREF = "pair_eff.html">eff/cut</A></TD><TD ><A HREF = "pair_gauss.html">gauss/cut</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lj_coul.html">lj/coul</A>
</TD></TR></TABLE></DIV>
<HR>
<H4>Bond_style potentials
</H4>
<P>See the <A HREF = "bond_style.html">bond_style</A> command for an overview of bond
potentials. Click on the style itself for a full description:
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "bond_none.html">none</A></TD><TD WIDTH="100"><A HREF = "bond_hybrid.html">hybrid</A></TD><TD WIDTH="100"><A HREF = "bond_class2.html">class2</A></TD><TD WIDTH="100"><A HREF = "bond_fene.html">fene</A></TD></TR>
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "bond_fene_expand.html">fene/expand</A></TD><TD WIDTH="100"><A HREF = "bond_harmonic.html">harmonic</A></TD><TD WIDTH="100"><A HREF = "bond_morse.html">morse</A></TD><TD WIDTH="100"><A HREF = "bond_nonlinear.html">nonlinear</A></TD></TR>
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "bond_quartic.html">quartic</A></TD><TD WIDTH="100"><A HREF = "bond_table.html">table</A>
</TD></TR></TABLE></DIV>
<HR>
<H4>Angle_style potentials
</H4>
<P>See the <A HREF = "angle_style.html">angle_style</A> command for an overview of
angle potentials. Click on the style itself for a full description:
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "angle_none.html">none</A></TD><TD WIDTH="100"><A HREF = "angle_hybrid.html">hybrid</A></TD><TD WIDTH="100"><A HREF = "angle_charmm.html">charmm</A></TD><TD WIDTH="100"><A HREF = "angle_class2.html">class2</A></TD></TR>
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "angle_cosine.html">cosine</A></TD><TD WIDTH="100"><A HREF = "angle_cosine_delta.html">cosine/delta</A></TD><TD WIDTH="100"><A HREF = "angle_cosine_squared.html">cosine/squared</A></TD><TD WIDTH="100"><A HREF = "angle_harmonic.html">harmonic</A></TD></TR>
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "angle_table.html">table</A>
</TD></TR></TABLE></DIV>
<P>These are angle styles contributed by users, which can be used if
<A HREF = "Section_start.html#2_3">LAMMPS is built with the appropriate package</A>.
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD ><A HREF = "angle_cmm.html">cg/cmm</A>
</TD></TR></TABLE></DIV>
<HR>
<H4>Dihedral_style potentials
</H4>
<P>See the <A HREF = "dihedral_style.html">dihedral_style</A> command for an overview
of dihedral potentials. Click on the style itself for a full
description:
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "dihedral_none.html">none</A></TD><TD WIDTH="100"><A HREF = "dihedral_hybrid.html">hybrid</A></TD><TD WIDTH="100"><A HREF = "dihedral_charmm.html">charmm</A></TD><TD WIDTH="100"><A HREF = "dihedral_class2.html">class2</A></TD></TR>
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "dihedral_harmonic.html">harmonic</A></TD><TD WIDTH="100"><A HREF = "dihedral_helix.html">helix</A></TD><TD WIDTH="100"><A HREF = "dihedral_multi_harmonic.html">multi/harmonic</A></TD><TD WIDTH="100"><A HREF = "dihedral_opls.html">opls</A>
</TD></TR></TABLE></DIV>
<HR>
<H4>Improper_style potentials
</H4>
<P>See the <A HREF = "improper_style.html">improper_style</A> command for an overview
of improper potentials. Click on the style itself for a full
description:
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "improper_none.html">none</A></TD><TD WIDTH="100"><A HREF = "improper_hybrid.html">hybrid</A></TD><TD WIDTH="100"><A HREF = "improper_class2.html">class2</A></TD><TD WIDTH="100"><A HREF = "improper_cvff.html">cvff</A></TD></TR>
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "improper_harmonic.html">harmonic</A>
</TD></TR></TABLE></DIV>
<HR>
<H4>Kspace solvers
</H4>
<P>See the <A HREF = "kspace_style.html">kspace_style</A> command for an overview of
Kspace solvers. Click on the style itself for a full description:
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "kspace_style.html">ewald</A></TD><TD WIDTH="100"><A HREF = "kspace_style.html">pppm</A></TD><TD WIDTH="100"><A HREF = "kspace_style.html">pppm/tip4p</A>
</TD></TR></TABLE></DIV>
<P>These are Kspace solvers contributed by users, which can be used if
<A HREF = "Section_start.html#2_3">LAMMPS is built with the appropriate package</A>.
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR ALIGN="center"><TD WIDTH="100"><A HREF = "kspace_style.html">ewald/n</A>
</TD></TR></TABLE></DIV>
</HTML>
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index 16272555a..d40d908d9 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -1,696 +1,709 @@
"Previous Section"_Section_start.html - "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next Section"_Section_howto.html :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
3. Commands :h3
This section describes how a LAMMPS input script is formatted and what
commands are used to define a LAMMPS simulation.
3.1 "LAMMPS input script"_#3_1
3.2 "Parsing rules"_#3_2
3.3 "Input script structure"_#3_3
3.4 "Commands listed by category"_#3_4
3.5 "Commands listed alphabetically"_#3_5 :all(b)
:line
3.1 LAMMPS input script :link(3_1),h4
LAMMPS executes by reading commands from a input script (text file),
one line at a time. When the input script ends, LAMMPS exits. Each
command causes LAMMPS to take some action. It may set an internal
variable, read in a file, or run a simulation. Most commands have
default settings, which means you only need to use the command if you
wish to change the default.
In many cases, the ordering of commands in an input script is not
important. However the following rules apply:
(1) LAMMPS does not read your entire input script and then perform a
simulation with all the settings. Rather, the input script is read
one line at a time and each command takes effect when it is read.
Thus this sequence of commands:
timestep 0.5
run 100
run 100 :pre
does something different than this sequence:
run 100
timestep 0.5
run 100 :pre
In the first case, the specified timestep (0.5 fmsec) is used for two
simulations of 100 timesteps each. In the 2nd case, the default
timestep (1.0 fmsec) is used for the 1st 100 step simulation and a 0.5
fmsec timestep is used for the 2nd one.
(2) Some commands are only valid when they follow other commands. For
example you cannot set the temperature of a group of atoms until atoms
have been defined and a group command is used to define which atoms
belong to the group.
(3) Sometimes command B will use values that can be set by command A.
This means command A must precede command B in the input script if it
is to have the desired effect. For example, the
"read_data"_read_data.html command initializes the system by setting
up the simulation box and assigning atoms to processors. If default
values are not desired, the "processors"_processors.html,
"nthreads"_nthreads.html, and "boundary"_boundary.html commands need
to be used before read_data to tell LAMMPS how to map processors to
the simulation box.
Many input script errors are detected by LAMMPS and an ERROR or
WARNING message is printed. "This section"_Section_errors.html gives
more information on what errors mean. The documentation for each
command lists restrictions on how the command can be used.
:line
3.2 Parsing rules :link(3_2),h4
Each non-blank line in the input script is treated as a command.
LAMMPS commands are case sensitive. Command names are lower-case, as
are specified command arguments. Upper case letters may be used in
file names or user-chosen ID strings.
Here is how each line in the input script is parsed by LAMMPS:
(1) If the last printable character on the line is a "&" character
(with no surrounding quotes), the command is assumed to continue on
the next line. The next line is concatenated to the previous line by
removing the "&" character and newline. This allows long commands to
be continued across two or more lines.
(2) All characters from the first "#" character onward are treated as
comment and discarded. See an exception in (6). Note that a
comment after a trailing "&" character will prevent the command from
continuing on the next line. Also note that for multi-line commands a
single leading "#" will comment out the entire command.
(3) The line is searched repeatedly for $ characters, which indicate
variables that are replaced with a text string. See an exception in
(6). If the $ is followed by curly brackets, then the variable name
is the text inside the curly brackets. If no curly brackets follow
the $, then the variable name is the single character immediately
following the $. Thus $\{myTemp\} and $x refer to variable names
"myTemp" and "x". See the "variable"_variable.html command for
details of how strings are assigned to variables and how they are
substituted for in input script commands.
(4) The line is broken into "words" separated by whitespace (tabs,
spaces). Note that words can thus contain letters, digits,
underscores, or punctuation characters.
(5) The first word is the command name. All successive words in the
line are arguments.
(6) If you want text with spaces to be treated as a single argument,
it can be enclosed in double quotes. The quotes are removed when the
single argument is stored in its final form. See the "dump modify
format"_dump_modify.html or "if"_if.html commands for examples. A "#"
or "$" character that is between double quotes will not be treated as
a comment indicator in (2) or substituted for as a variable in (3).
:line
3.3 Input script structure :h4,link(3_3)
This section describes the structure of a typical LAMMPS input script.
The "examples" directory in the LAMMPS distribution contains many
sample input scripts; the corresponding problems are discussed in
"this section"_Section_example.html, and animated on the "LAMMPS WWW
Site"_lws.
A LAMMPS input script typically has 4 parts:
Initialization
Atom definition
Settings
Run a simulation :ol
The last 2 parts can be repeated as many times as desired. I.e. run a
simulation, change some settings, run some more, etc. Each of the 4
parts is now described in more detail. Remember that almost all the
commands need only be used if a non-default value is desired.
(1) Initialization
Set parameters that need to be defined before atoms are created or
read-in from a file.
The relevant commands are "units"_units.html,
"dimension"_dimension.html, "newton"_newton.html,
"nthreads"_nthreads.html, "processors"_processors.html,
"boundary"_boundary.html, "atom_style"_atom_style.html,
"atom_modify"_atom_modify.html.
If force-field parameters appear in the files that will be read, these
commands tell LAMMPS what kinds of force fields are being used:
"pair_style"_pair_style.html, "bond_style"_bond_style.html,
"angle_style"_angle_style.html, "dihedral_style"_dihedral_style.html,
"improper_style"_improper_style.html.
(2) Atom definition
There are 3 ways to define atoms in LAMMPS. Read them in from a data
or restart file via the "read_data"_read_data.html or
"read_restart"_read_restart.html commands. These files can contain
molecular topology information. Or create atoms on a lattice (with no
molecular topology), using these commands: "lattice"_lattice.html,
"region"_region.html, "create_box"_create_box.html,
"create_atoms"_create_atoms.html. The entire set of atoms can be
duplicated to make a larger simulation using the
"replicate"_replicate.html command.
(3) Settings
Once atoms and molecular topology are defined, a variety of settings
can be specified: force field coefficients, simulation parameters,
output options, etc.
Force field coefficients are set by these commands (they can also be
set in the read-in files): "pair_coeff"_pair_coeff.html,
"bond_coeff"_bond_coeff.html, "angle_coeff"_angle_coeff.html,
"dihedral_coeff"_dihedral_coeff.html,
"improper_coeff"_improper_coeff.html,
"kspace_style"_kspace_style.html, "dielectric"_dielectric.html,
"special_bonds"_special_bonds.html.
Various simulation parameters are set by these commands:
"neighbor"_neighbor.html, "neigh_modify"_neigh_modify.html,
"group"_group.html, "timestep"_timestep.html,
"reset_timestep"_reset_timestep.html, "run_style"_run_style.html,
"min_style"_min_style.html, "min_modify"_min_modify.html.
Fixes impose a variety of boundary conditions, time integration, and
diagnostic options. The "fix"_fix.html command comes in many flavors.
Various computations can be specified for execution during a
simulation using the "compute"_compute.html,
"compute_modify"_compute_modify.html, and "variable"_variable.html
commands.
Output options are set by the "thermo"_thermo.html, "dump"_dump.html,
and "restart"_restart.html commands.
(4) Run a simulation
A molecular dynamics simulation is run using the "run"_run.html
command. Energy minimization (molecular statics) is performed using
the "minimize"_minimize.html command. A parallel tempering
(replica-exchange) simulation can be run using the
"temper"_temper.html command.
:line
3.4 Commands listed by category :link(3_4),h4
This section lists all LAMMPS commands, grouped by category. The
"next section"_#3_5 lists the same commands alphabetically. Note that
some style options for some commands are part of specific LAMMPS
packages, which means they cannot be used unless the package was
included when LAMMPS was built. Not all packages are included in a
default LAMMPS build. These dependencies are listed as Restrictions
in the command's documentation.
Initialization:
"atom_modify"_atom_modify.html, "atom_style"_atom_style.html,
"boundary"_boundary.html, "dimension"_dimension.html,
"newton"_newton.html, "nthreads"_nthreads.html,
"processors"_processors.html, "units"_units.html
Atom definition:
"create_atoms"_create_atoms.html, "create_box"_create_box.html,
"lattice"_lattice.html, "read_data"_read_data.html,
"read_restart"_read_restart.html, "region"_region.html,
"replicate"_replicate.html
Force fields:
"angle_coeff"_angle_coeff.html, "angle_style"_angle_style.html,
"bond_coeff"_bond_coeff.html, "bond_style"_bond_style.html,
"dielectric"_dielectric.html, "dihedral_coeff"_dihedral_coeff.html,
"dihedral_style"_dihedral_style.html,
"improper_coeff"_improper_coeff.html,
"improper_style"_improper_style.html,
"kspace_modify"_kspace_modify.html, "kspace_style"_kspace_style.html,
"pair_coeff"_pair_coeff.html, "pair_modify"_pair_modify.html,
"pair_style"_pair_style.html, "pair_write"_pair_write.html,
"special_bonds"_special_bonds.html
Settings:
"communicate"_communicate.html, "dipole"_dipole.html,
"group"_group.html, "mass"_mass.html, "min_modify"_min_modify.html,
"min_style"_min_style.html, "neigh_modify"_neigh_modify.html,
"neighbor"_neighbor.html, "reset_timestep"_reset_timestep.html,
"run_style"_run_style.html, "set"_set.html, "shape"_shape.html,
"timestep"_timestep.html, "velocity"_velocity.html
Fixes:
"fix"_fix.html, "fix_modify"_fix_modify.html, "unfix"_unfix.html
Computes:
"compute"_compute.html, "compute_modify"_compute_modify.html,
"uncompute"_uncompute.html
Output:
"dump"_dump.html, "dump_modify"_dump_modify.html,
"restart"_restart.html, "thermo"_thermo.html,
"thermo_modify"_thermo_modify.html, "thermo_style"_thermo_style.html,
"undump"_undump.html, "write_restart"_write_restart.html
Actions:
"delete_atoms"_delete_atoms.html, "delete_bonds"_delete_bonds.html,
"displace_atoms"_displace_atoms.html,
"displace_box"_displace_box.html, "minimize"_minimize.html,
"prd"_prd.html, "run"_run.html, "temper"_temper.html
Miscellaneous:
"clear"_clear.html, "echo"_echo.html, "if"_if.html,
"include"_include.html, "jump"_jump.html, "label"_label.html,
"log"_log.html, "next"_next.html, "print"_print.html,
"shell"_shell.html, "variable"_variable.html
:line
3.5 Individual commands :h4,link(3_5),link(comm)
This section lists all LAMMPS commands alphabetically, with a separate
listing below of styles within certain commands. The "previous
section"_#3_4 lists the same commands, grouped by category. Note that
some style options for some commands are part of specific LAMMPS
packages, which means they cannot be used unless the package was
included when LAMMPS was built. Not all packages are included in a
default LAMMPS build. These dependencies are listed as Restrictions
in the command's documentation.
"angle_coeff"_angle_coeff.html,
"angle_style"_angle_style.html,
"atom_modify"_atom_modify.html,
"atom_style"_atom_style.html,
"bond_coeff"_bond_coeff.html,
"bond_style"_bond_style.html,
"boundary"_boundary.html,
"change_box"_change_box.html,
"clear"_clear.html,
"communicate"_communicate.html,
"compute"_compute.html,
"compute_modify"_compute_modify.html,
"create_atoms"_create_atoms.html,
"create_box"_create_box.html,
"delete_atoms"_delete_atoms.html,
"delete_bonds"_delete_bonds.html,
"dielectric"_dielectric.html,
"dihedral_coeff"_dihedral_coeff.html,
"dihedral_style"_dihedral_style.html,
"dimension"_dimension.html,
"dipole"_dipole.html,
"displace_atoms"_displace_atoms.html,
"displace_box"_displace_box.html,
"dump"_dump.html,
"dump_modify"_dump_modify.html,
"echo"_echo.html,
"fix"_fix.html,
"fix_modify"_fix_modify.html,
"group"_group.html,
"if"_if.html,
"improper_coeff"_improper_coeff.html,
"improper_style"_improper_style.html,
"include"_include.html,
"jump"_jump.html,
"kspace_modify"_kspace_modify.html,
"kspace_style"_kspace_style.html,
"label"_label.html,
"lattice"_lattice.html,
"log"_log.html,
"mass"_mass.html,
"minimize"_minimize.html,
"min_modify"_min_modify.html,
"min_style"_min_style.html,
"neigh_modify"_neigh_modify.html,
"neighbor"_neighbor.html,
"newton"_newton.html,
"next"_next.html,
"nthreads"_nthreads.html,
"pair_coeff"_pair_coeff.html,
"pair_modify"_pair_modify.html,
"pair_style"_pair_style.html,
"pair_write"_pair_write.html,
"prd"_prd.html,
"print"_print.html,
"processors"_processors.html,
"read_data"_read_data.html,
"read_restart"_read_restart.html,
"region"_region.html,
"replicate"_replicate.html,
"reset_timestep"_reset_timestep.html,
"restart"_restart.html,
"run"_run.html,
"run_style"_run_style.html,
"set"_set.html,
"shape"_shape.html,
"shell"_shell.html,
"special_bonds"_special_bonds.html,
"temper"_temper.html,
"thermo"_thermo.html,
"thermo_modify"_thermo_modify.html,
"thermo_style"_thermo_style.html,
"timestep"_timestep.html,
"uncompute"_uncompute.html,
"undump"_undump.html,
"unfix"_unfix.html,
"units"_units.html,
"variable"_variable.html,
"velocity"_velocity.html,
"write_restart"_write_restart.html :tb(c=6,ea=c)
:line
Fix styles :h4
See the "fix"_fix.html command for one-line descriptions
of each style or click on the style itself for a full description:
"adapt"_fix_adapt.html,
"addforce"_fix_addforce.html,
"aveforce"_fix_aveforce.html,
"ave/atom"_fix_ave_atom.html,
"ave/correlate"_fix_ave_correlate.html,
"ave/histo"_fix_ave_histo.html,
"ave/spatial"_fix_ave_spatial.html,
"ave/time"_fix_ave_time.html,
"bond/break"_fix_bond_break.html,
"bond/create"_fix_bond_create.html,
"bond/swap"_fix_bond_swap.html,
"box/relax"_fix_box_relax.html,
"deform"_fix_deform.html,
"deposit"_fix_deposit.html,
"drag"_fix_drag.html,
"dt/reset"_fix_dt_reset.html,
"efield"_fix_efield.html,
"enforce2d"_fix_enforce2d.html,
"evaporate"_fix_evaporate.html,
"freeze"_fix_freeze.html,
"gravity"_fix_gravity.html,
"heat"_fix_heat.html,
"indent"_fix_indent.html,
"langevin"_fix_langevin.html,
"lineforce"_fix_lineforce.html,
"momentum"_fix_momentum.html,
"move"_fix_move.html,
"msst"_fix_msst.html,
"nph"_fix_nh.html,
"nph/asphere"_fix_nph_asphere.html,
"nph/sphere"_fix_nph_sphere.html,
"npt"_fix_nh.html,
"npt/asphere"_fix_npt_asphere.html,
"npt/sphere"_fix_npt_sphere.html,
"nve"_fix_nve.html,
"nve/asphere"_fix_nve_asphere.html,
"nve/limit"_fix_nve_limit.html,
"nve/noforce"_fix_nve_noforce.html,
"nve/sphere"_fix_nve_sphere.html,
"nvt"_fix_nh.html,
"nvt/asphere"_fix_nvt_asphere.html,
"nvt/sllod"_fix_nvt_sllod.html,
"nvt/sphere"_fix_nvt_sphere.html,
"orient/fcc"_fix_orient_fcc.html,
"planeforce"_fix_planeforce.html,
"poems"_fix_poems.html,
"pour"_fix_pour.html,
"press/berendsen"_fix_press_berendsen.html,
"print"_fix_print.html,
"qeq/comb"_fix_qeq_comb.html,
"reax/bonds"_fix_reax_bonds.html,
"recenter"_fix_recenter.html,
"rigid"_fix_rigid.html,
"rigid/nve"_fix_rigid.html,
"rigid/nvt"_fix_rigid.html,
"setforce"_fix_setforce.html,
"shake"_fix_shake.html,
"spring"_fix_spring.html,
"spring/rg"_fix_spring_rg.html,
"spring/self"_fix_spring_self.html,
"store/force"_fix_store_force.html,
"store/state"_fix_store_state.html,
"temp/berendsen"_fix_temp_berendsen.html,
"temp/rescale"_fix_temp_rescale.html,
"thermal/conductivity"_fix_thermal_conductivity.html,
"tmd"_fix_tmd.html,
"ttm"_fix_ttm.html,
"viscosity"_fix_viscosity.html,
"viscous"_fix_viscous.html,
"wall/colloid"_fix_wall.html,
"wall/gran"_fix_wall_gran.html,
"wall/harmonic"_fix_wall.html,
"wall/lj126"_fix_wall.html,
"wall/lj93"_fix_wall.html,
"wall/reflect"_fix_wall_reflect.html,
"wall/region"_fix_wall_region.html :tb(c=8,ea=c)
These are fix styles contributed by users, which can be used if
"LAMMPS is built with the appropriate package"_Section_start.html#2_3.
"atc"_fix_atc.html,
"imd"_fix_imd.html,
-"smd"_fix_smd.html :tb(c=4,ea=c)
+"langevin/eff"_fix_langevin_eff.html,
+"nph/eff"_fix_nh_eff.html,
+"npt/eff"_fix_nh_eff.html,
+"nve/eff"_fix_nve_eff.html,
+"nvt/eff"_fix_nh_eff.html,
+"nvt/sllod/eff"_fix_nvt_sllod_eff.html,
+"smd"_fix_smd.html,
+"temp/rescale/eff"_fix_temp_rescale_eff.html :tb(c=6,ea=c)
:line
Compute styles :h4
See the "compute"_compute.html command for one-line descriptions of
each style or click on the style itself for a full description:
"angle/local"_compute_angle_local.html,
"bond/local"_compute_bond_local.html,
"centro/atom"_compute_centro_atom.html,
"cna/atom"_compute_cna_atom.html,
"com"_compute_com.html,
"com/molecule"_compute_com_molecule.html,
"coord/atom"_compute_coord_atom.html,
"damage/atom"_compute_damage_atom.html,
"dihedral/local"_compute_dihedral_local.html,
"displace/atom"_compute_displace_atom.html,
"erotate/asphere"_compute_erotate_asphere.html,
"erotate/sphere"_compute_erotate_sphere.html,
"event/displace"_compute_event_displace.html,
"group/group"_compute_group_group.html,
"gyration"_compute_gyration.html,
"gyration/molecule"_compute_gyration_molecule.html,
"heat/flux"_compute_heat_flux.html,
"improper/local"_compute_improper_local.html,
"ke"_compute_ke.html,
"ke/atom"_compute_ke_atom.html,
"msd"_compute_msd.html,
"msd/molecule"_compute_msd_molecule.html,
"pair/local"_compute_pair_local.html,
"pe"_compute_pe.html,
"pe/atom"_compute_pe_atom.html,
"pressure"_compute_pressure.html,
"property/atom"_compute_property_atom.html,
"property/local"_compute_property_local.html,
"property/molecule"_compute_property_molecule.html,
"rdf"_compute_rdf.html,
"reduce"_compute_reduce.html,
"reduce/region"_compute_reduce.html,
"stress/atom"_compute_stress_atom.html,
"temp"_compute_temp.html,
"temp/asphere"_compute_temp_asphere.html,
"temp/com"_compute_temp_com.html,
"temp/deform"_compute_temp_deform.html,
"temp/partial"_compute_temp_partial.html,
"temp/profile"_compute_temp_profile.html,
"temp/ramp"_compute_temp_ramp.html,
"temp/region"_compute_temp_region.html,
"temp/sphere"_compute_temp_sphere.html :tb(c=6,ea=c)
These are compute styles contributed by users, which can be used if
"LAMMPS is built with the appropriate package"_Section_start.html#2_3.
-"ackland/atom"_compute_ackland_atom.html :tb(c=6,ea=c)
+"ackland/atom"_compute_ackland_atom.html,
+"ke/eff"_compute_ke_eff.html,
+"ke/atom/eff"_compute_ke_atom_eff.html,
+"temp/eff"_compute_temp_eff.html,
+"temp/deform/eff"_compute_temp_deform_eff.html,
+"temp/region/eff"_compute_temp_region_eff.html :tb(c=6,ea=c)
:line
Pair_style potentials :h4
See the "pair_style"_pair_style.html command for an overview of pair
potentials. Click on the style itself for a full description:
"none"_pair_none.html,
"hybrid"_pair_hybrid.html,
"hybrid/overlay"_pair_hybrid.html,
"airebo"_pair_airebo.html,
"born/coul/long"_pair_born.html,
"buck"_pair_buck.html,
"buck/coul/cut"_pair_buck.html,
"buck/coul/long"_pair_buck.html,
"colloid"_pair_colloid.html,
"comb"_pair_comb.html,
"coul/cut"_pair_coul.html,
"coul/debye"_pair_coul.html,
"coul/long"_pair_coul.html,
"dipole/cut"_pair_dipole.html,
"dpd"_pair_dpd.html,
"dpd/tstat"_pair_dpd.html,
"dsmc"_pair_dsmc.html,
"eam"_pair_eam.html,
"eam/opt"_pair_eam.html,
"eam/alloy"_pair_eam.html,
"eam/alloy/opt"_pair_eam.html,
"eam/fs"_pair_eam.html,
"eam/fs/opt"_pair_eam.html,
"eim"_pair_eim.html,
"gayberne"_pair_gayberne.html,
"gayberne/gpu"_pair_gayberne.html,
"gran/hertz/history"_pair_gran.html,
"gran/hooke"_pair_gran.html,
"gran/hooke/history"_pair_gran.html,
"lj/charmm/coul/charmm"_pair_charmm.html,
"lj/charmm/coul/charmm/implicit"_pair_charmm.html,
"lj/charmm/coul/long"_pair_charmm.html,
"lj/charmm/coul/long/opt"_pair_charmm.html,
"lj/class2"_pair_class2.html,
"lj/class2/coul/cut"_pair_class2.html,
"lj/class2/coul/long"_pair_class2.html,
"lj/cut"_pair_lj.html,
"lj/cut/gpu"_pair_lj.html,
"lj/cut/opt"_pair_lj.html,
"lj/cut/coul/cut"_pair_lj.html,
"lj/cut/coul/debye"_pair_lj.html,
"lj/cut/coul/long"_pair_lj.html,
"lj/cut/coul/long/tip4p"_pair_lj.html,
"lj/expand"_pair_lj_expand.html,
"lj/gromacs"_pair_gromacs.html,
"lj/gromacs/coul/gromacs"_pair_gromacs.html,
"lj/smooth"_pair_lj_smooth.html,
"lj96/cut"_pair_lj96_cut.html,
"lubricate"_pair_lubricate.html,
"meam"_pair_meam.html,
"morse"_pair_morse.html,
"morse/opt"_pair_morse.html,
"peri/lps"_pair_peri.html,
"peri/pmb"_pair_peri.html,
"reax"_pair_reax.html,
"resquared"_pair_resquared.html,
"soft"_pair_soft.html,
"sw"_pair_sw.html,
"table"_pair_table.html,
"tersoff"_pair_tersoff.html,
"tersoff/zbl"_pair_tersoff_zbl.html,
"yukawa"_pair_yukawa.html,
"yukawa/colloid"_pair_yukawa_colloid.html :tb(c=4,ea=c)
These are pair styles contributed by users, which can be used if
"LAMMPS is built with the appropriate package"_Section_start.html#2_3.
"buck/coul"_pair_buck_coul.html,
"cg/cmm"_pair_cmm.html,
"cg/cmm/coul/cut"_pair_cmm.html,
"cg/cmm/coul/long"_pair_cmm.html,
"coul/diel"_pair_coul_diel.html,
"eam/cd"_pair_eam.html,
+"eff/cut"_pair_eff.html,
"gauss/cut"_pair_gauss.html,
"lj/coul"_pair_lj_coul.html :tb(c=4,ea=c)
:line
Bond_style potentials :h4
See the "bond_style"_bond_style.html command for an overview of bond
potentials. Click on the style itself for a full description:
"none"_bond_none.html,
"hybrid"_bond_hybrid.html,
"class2"_bond_class2.html,
"fene"_bond_fene.html,
"fene/expand"_bond_fene_expand.html,
"harmonic"_bond_harmonic.html,
"morse"_bond_morse.html,
"nonlinear"_bond_nonlinear.html,
"quartic"_bond_quartic.html,
"table"_bond_table.html :tb(c=4,ea=c,w=100)
:line
Angle_style potentials :h4
See the "angle_style"_angle_style.html command for an overview of
angle potentials. Click on the style itself for a full description:
"none"_angle_none.html,
"hybrid"_angle_hybrid.html,
"charmm"_angle_charmm.html,
"class2"_angle_class2.html,
"cosine"_angle_cosine.html,
"cosine/delta"_angle_cosine_delta.html,
"cosine/squared"_angle_cosine_squared.html,
"harmonic"_angle_harmonic.html,
"table"_angle_table.html :tb(c=4,ea=c,w=100)
These are angle styles contributed by users, which can be used if
"LAMMPS is built with the appropriate package"_Section_start.html#2_3.
"cg/cmm"_angle_cmm.html :tb(c=4,ea=c)
:line
Dihedral_style potentials :h4
See the "dihedral_style"_dihedral_style.html command for an overview
of dihedral potentials. Click on the style itself for a full
description:
"none"_dihedral_none.html,
"hybrid"_dihedral_hybrid.html,
"charmm"_dihedral_charmm.html,
"class2"_dihedral_class2.html,
"harmonic"_dihedral_harmonic.html,
"helix"_dihedral_helix.html,
"multi/harmonic"_dihedral_multi_harmonic.html,
"opls"_dihedral_opls.html :tb(c=4,ea=c,w=100)
:line
Improper_style potentials :h4
See the "improper_style"_improper_style.html command for an overview
of improper potentials. Click on the style itself for a full
description:
"none"_improper_none.html,
"hybrid"_improper_hybrid.html,
"class2"_improper_class2.html,
"cvff"_improper_cvff.html,
"harmonic"_improper_harmonic.html :tb(c=4,ea=c,w=100)
:line
Kspace solvers :h4
See the "kspace_style"_kspace_style.html command for an overview of
Kspace solvers. Click on the style itself for a full description:
"ewald"_kspace_style.html,
"pppm"_kspace_style.html,
"pppm/tip4p"_kspace_style.html :tb(c=4,ea=c,w=100)
These are Kspace solvers contributed by users, which can be used if
"LAMMPS is built with the appropriate package"_Section_start.html#2_3.
"ewald/n"_kspace_style.html :tb(c=4,ea=c,w=100)
diff --git a/doc/Section_intro.html b/doc/Section_intro.html
index acbe34274..446109b3d 100644
--- a/doc/Section_intro.html
+++ b/doc/Section_intro.html
@@ -1,602 +1,603 @@
<HTML>
<CENTER><A HREF = "Manual.html">Previous Section</A> - <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> - <A HREF = "Section_start.html">Next Section</A>
</CENTER>
<HR>
<H3>1. Introduction
</H3>
<P>These sections provide an overview of what LAMMPS can and can't do,
describe what it means for LAMMPS to be an open-source code, and
acknowledge the funding and people who have contributed to LAMMPS over
the years.
</P>
1.1 <A HREF = "#1_1">What is LAMMPS</A><BR>
1.2 <A HREF = "#1_2">LAMMPS features</A><BR>
1.3 <A HREF = "#1_3">LAMMPS non-features</A><BR>
1.4 <A HREF = "#1_4">Open source distribution</A><BR>
1.5 <A HREF = "#1_5">Acknowledgments and citations</A> <BR>
<HR>
<A NAME = "1_1"></A><H4>1.1 What is LAMMPS
</H4>
<P>LAMMPS is a classical molecular dynamics code that models an ensemble
of particles in a liquid, solid, or gaseous state. It can model
atomic, polymeric, biological, metallic, granular, and coarse-grained
systems using a variety of force fields and boundary conditions.
</P>
<P>For examples of LAMMPS simulations, see the Publications page of the
<A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>.
</P>
<P>LAMMPS runs efficiently on single-processor desktop or laptop
machines, but is designed for parallel computers. It will run on any
parallel machine that compiles C++ and supports the <A HREF = "http://www-unix.mcs.anl.gov/mpi">MPI</A>
message-passing library. This includes distributed- or shared-memory
parallel machines and Beowulf-style clusters.
</P>
<P>LAMMPS can model systems with only a few particles up to millions or
billions. See <A HREF = "Section_perf.html">this section</A> for information on LAMMPS
performance and scalability, or the Benchmarks section of the <A HREF = "http://lammps.sandia.gov">LAMMPS
WWW Site</A>.
</P>
<P>LAMMPS is a freely-available open-source code, distributed under the
terms of the <A HREF = "http://www.gnu.org/copyleft/gpl.html">GNU Public License</A>, which means you can use or
modify the code however you wish. See <A HREF = "#1_4">this section</A> for a brief
discussion of the open-source philosophy.
</P>
<P>LAMMPS is designed to be easy to modify or extend with new
capabilities, such as new force fields, atom types, boundary
conditions, or diagnostics. See <A HREF = "Section_modify.html">this section</A> for
more details.
</P>
<P>The current version of LAMMPS is written in C++. Earlier versions
were written in F77 and F90. See <A HREF = "Section_history.html">this section</A>
for more information on different versions. All versions can be
downloaded from the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>.
</P>
<P>LAMMPS was originally developed under a US Department of Energy CRADA
(Cooperative Research and Development Agreement) between two DOE labs
and 3 companies. It is distributed by <A HREF = "http://www.sandia.gov">Sandia National Labs</A>.
See <A HREF = "#1_5">this section</A> for more information on LAMMPS funding and
individuals who have contributed to LAMMPS.
</P>
<P>In the most general sense, LAMMPS integrates Newton's equations of
motion for collections of atoms, molecules, or macroscopic particles
that interact via short- or long-range forces with a variety of
initial and/or boundary conditions. For computational efficiency
LAMMPS uses neighbor lists to keep track of nearby particles. The
lists are optimized for systems with particles that are repulsive at
short distances, so that the local density of particles never becomes
too large. On parallel machines, LAMMPS uses spatial-decomposition
techniques to partition the simulation domain into small 3d
sub-domains, one of which is assigned to each processor. Processors
communicate and store "ghost" atom information for atoms that border
their sub-domain. LAMMPS is most efficient (in a parallel sense) for
systems whose particles fill a 3d rectangular box with roughly uniform
density. Papers with technical details of the algorithms used in
LAMMPS are listed in <A HREF = "#1_5">this section</A>.
</P>
<HR>
<A NAME = "1_2"></A><H4>1.2 LAMMPS features
</H4>
<P>This section highlights LAMMPS features, with pointers to specific
commands which give more details. If LAMMPS doesn't have your
favorite interatomic potential, boundary condition, or atom type, see
<A HREF = "Section_modify.html">this section</A>, which describes how you can add it to
LAMMPS.
</P>
<H4>General features
</H4>
<UL><LI> runs on a single processor or in parallel
<LI> distributed-memory message-passing parallelism (MPI)
<LI> spatial-decomposition of simulation domain for parallelism
<LI> open-source distribution
<LI> highly portable C++
<LI> optional libraries used: MPI and single-processor FFT
<LI> easy to extend with new features and functionality
<LI> runs from an input script
<LI> syntax for defining and using variables and formulas
<LI> syntax for looping over runs and breaking out of loops
<LI> run one or multiple simulations simultaneously (in parallel) from one script
</UL>
<H4>Particle and model types
</H4>
<P>(<A HREF = "atom_style.html">atom style</A> command)
</P>
<UL><LI> atoms
<LI> coarse-grained particles (e.g. bead-spring polymers)
<LI> united-atom polymers or organic molecules
<LI> all-atom polymers, organic molecules, proteins, DNA
<LI> metals
<LI> granular materials
<LI> coarse-grained mesoscale models
<LI> extended spherical and ellipsoidal particles
<LI> point dipolar particles
<LI> rigid collections of particles
<LI> hybrid combinations of these
</UL>
<H4>Force fields
</H4>
<P>(<A HREF = "pair_style.html">pair style</A>, <A HREF = "bond_style.html">bond style</A>,
<A HREF = "angle_style.html">angle style</A>, <A HREF = "dihedral_style.html">dihedral style</A>,
<A HREF = "improper_style.html">improper style</A>, <A HREF = "kspace_style.html">kspace style</A>
commands)
</P>
<UL><LI> pairwise potentials: Lennard-Jones, Buckingham, Morse, Yukawa, soft, class 2 (COMPASS), tabulated
<LI> charged pairwise potentials: Coulombic, point-dipole
<LI> manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), embedded ion method (EIM), Stillinger-Weber, Tersoff, AI-REBO, ReaxFF, COMB
+<LI> electron force field (eFF)
<LI> coarse-grained potentials: DPD, GayBerne, REsquared, colloidal, DLVO
<LI> mesoscopic potentials: granular, Peridynamics
<LI> bond potentials: harmonic, FENE, Morse, nonlinear, class 2, quartic (breakable)
<LI> angle potentials: harmonic, CHARMM, cosine, cosine/squared, class 2 (COMPASS)
<LI> dihedral potentials: harmonic, CHARMM, multi-harmonic, helix, class 2 (COMPASS), OPLS
<LI> improper potentials: harmonic, cvff, class 2 (COMPASS)
<LI> polymer potentials: all-atom, united-atom, bead-spring, breakable
<LI> water potentials: TIP3P, TIP4P, SPC
<LI> implicit solvent potentials: hydrodynamic lubrication, Debye
<LI> long-range Coulombics and dispersion: Ewald, PPPM (similar to particle-mesh Ewald), Ewald/N for long-range Lennard-Jones
<LI> force-field compatibility with common CHARMM, AMBER, OPLS, GROMACS options
<LI> handful of GPU-enabled pair styles
</UL>
<P> hybrid potentials: multiple pair, bond, angle, dihedral, improper potentials can be used in one simulation
overlaid potentials: superposition of multiple pair potentials
</P>
<H4>Atom creation
</H4>
<P>(<A HREF = "read_data.html">read_data</A>, <A HREF = "lattice.html">lattice</A>,
<A HREF = "create_atoms.html">create_atoms</A>, <A HREF = "delete_atoms.html">delete_atoms</A>,
<A HREF = "displace_atoms.html">displace_atoms</A>, <A HREF = "replicate.html">replicate</A> commands)
</P>
<UL><LI> read in atom coords from files
<LI> create atoms on one or more lattices (e.g. grain boundaries)
<LI> delete geometric or logical groups of atoms (e.g. voids)
<LI> replicate existing atoms multiple times
<LI> displace atoms
</UL>
<H4>Ensembles, constraints, and boundary conditions
</H4>
<P>(<A HREF = "fix.html">fix</A> command)
</P>
<UL><LI> 2d or 3d systems
<LI> orthogonal or non-orthogonal (triclinic symmetry) simulation domains
<LI> constant NVE, NVT, NPT, NPH integrators
<LI> thermostatting options for groups and geometric regions of atoms
<LI> pressure control via Nose/Hoover or Berendsen barostatting in 1 to 3 dimensions
<LI> simulation box deformation (tensile and shear)
<LI> harmonic (umbrella) constraint forces
<LI> rigid body constraints
<LI> SHAKE bond and angle constraints
<LI> bond breaking, formation, swapping
<LI> walls of various kinds
<LI> non-equilibrium molecular dynamics (NEMD)
<LI> variety of additional boundary conditions and constraints
</UL>
<H4>Integrators
</H4>
<P>(<A HREF = "run.html">run</A>, <A HREF = "run_style.html">run_style</A>, <A HREF = "minimize.html">minimize</A> commands)
</P>
<UL><LI> velocity-Verlet integrator
<LI> Brownian dynamics
<LI> rigid body integration
<LI> energy minimization via conjugate gradient or steepest descent relaxation
<LI> rRESPA hierarchical timestepping
</UL>
<H4>Diagnostics
</H4>
<UL><LI> see the various flavors of the <A HREF = "fix.html">fix</A> and <A HREF = "compute.html">compute</A> commands
</UL>
<H4>Output
</H4>
<P>(<A HREF = "dump.html">dump</A>, <A HREF = "restart.html">restart</A> commands)
</P>
<UL><LI> log file of thermodynamic info
<LI> text dump files of atom coords, velocities, other per-atom quantities
<LI> binary restart files
<LI> per-atom quantities (energy, stress, centro-symmetry parameter, CNA, etc)
<LI> user-defined system-wide (log file) or per-atom (dump file) calculations
<LI> spatial and time averaging of per-atom quantities
<LI> time averaging of system-wide quantities
<LI> atom snapshots in native, XYZ, XTC, DCD, CFG formats
</UL>
<H4>Pre- and post-processing
</H4>
<UL><LI>Various pre- and post-processing serial tools are packaged
with LAMMPS; see these <A HREF = "Section_tools.html">doc pages</A>.
<LI>Our group has also written and released a separate toolkit called
<A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which provides tools for doing setup, analysis,
plotting, and visualization for LAMMPS simulations. Pizza.py is
written in <A HREF = "http://www.python.org">Python</A> and is available for download from <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">the
Pizza.py WWW site</A>.
</UL>
<H4>Specialized features
</H4>
<P>These are LAMMPS capabilities which you may not think of as typical
molecular dynamics options:
</P>
<UL><LI><A HREF = "fix_imd.html">real-time visualization and interactive MD</A>
<LI><A HREF = "fix_atc.html">atom-to-continuum coupling</A> with finite elements
<LI>coupled rigid body integration via the <A HREF = "fix_poems.html">POEMS</A> library
<LI><A HREF = "temper.html">parallel tempering</A>
<LI><A HREF = "prd.html">parallel replica dynamics</A>
<LI><A HREF = "pair_dsmc.html">Direct Simulation Monte Carlo</A> for low-density fluids
<LI><A HREF = "pair_peri.html">Peridynamics mesoscale modeling</A>
<LI><A HREF = "fix_tmd.html">targeted</A> and <A HREF = "fix_smd.html">steered</A> molecular dynamics
<LI><A HREF = "fix_ttm.html">two-temperature electron model</A>
</UL>
<HR>
<A NAME = "1_3"></A><H4>1.3 LAMMPS non-features
</H4>
<P>LAMMPS is designed to efficiently compute Newton's equations of motion
for a system of interacting particles. Many of the tools needed to
pre- and post-process the data for such simulations are not included
in the LAMMPS kernel for several reasons:
</P>
<UL><LI>the desire to keep LAMMPS simple
<LI>they are not parallel operations
<LI>other codes already do them
<LI>limited development resources
</UL>
<P>Specifically, LAMMPS itself does not:
</P>
<UL><LI>run thru a GUI
<LI>build molecular systems
<LI>assign force-field coefficients automagically
<LI>perform sophisticated analyses of your MD simulation
<LI>visualize your MD simulation
<LI>plot your output data
</UL>
<P>A few tools for pre- and post-processing tasks are provided as part of
the LAMMPS package; they are described in <A HREF = "Section_tools.html">this
section</A>. However, many people use other codes or
write their own tools for these tasks.
</P>
<P>As noted above, our group has also written and released a separate
toolkit called <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which addresses some of the listed
bullets. It provides tools for doing setup, analysis, plotting, and
visualization for LAMMPS simulations. Pizza.py is written in
<A HREF = "http://www.python.org">Python</A> and is available for download from <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">the Pizza.py WWW
site</A>.
</P>
<P>LAMMPS requires as input a list of initial atom coordinates and types,
molecular topology information, and force-field coefficients assigned
to all atoms and bonds. LAMMPS will not build molecular systems and
assign force-field parameters for you.
</P>
<P>For atomic systems LAMMPS provides a <A HREF = "create_atoms.html">create_atoms</A>
command which places atoms on solid-state lattices (fcc, bcc,
user-defined, etc). Assigning small numbers of force field
coefficients can be done via the <A HREF = "pair_coeff.html">pair coeff</A>, <A HREF = "bond_coeff.html">bond
coeff</A>, <A HREF = "angle_coeff.html">angle coeff</A>, etc commands.
For molecular systems or more complicated simulation geometries, users
typically use another code as a builder and convert its output to
LAMMPS input format, or write their own code to generate atom
coordinate and molecular topology for LAMMPS to read in.
</P>
<P>For complicated molecular systems (e.g. a protein), a multitude of
topology information and hundreds of force-field coefficients must
typically be specified. We suggest you use a program like
<A HREF = "http://www.scripps.edu/brooks">CHARMM</A> or <A HREF = "http://amber.scripps.edu">AMBER</A> or other molecular builders to setup
such problems and dump its information to a file. You can then
reformat the file as LAMMPS input. Some of the tools in <A HREF = "Section_tools.html">this
section</A> can assist in this process.
</P>
<P>Similarly, LAMMPS creates output files in a simple format. Most users
post-process these files with their own analysis tools or re-format
them for input into other programs, including visualization packages.
If you are convinced you need to compute something on-the-fly as
LAMMPS runs, see <A HREF = "Section_modify.html">this section</A> for a discussion
of how you can use the <A HREF = "dump.html">dump</A> and <A HREF = "compute.html">compute</A> and
<A HREF = "fix.html">fix</A> commands to print out data of your choosing. Keep in
mind that complicated computations can slow down the molecular
dynamics timestepping, particularly if the computations are not
parallel, so it is often better to leave such analysis to
post-processing codes.
</P>
<P>A very simple (yet fast) visualizer is provided with the LAMMPS
package - see the <A HREF = "Section_tools.html#xmovie">xmovie</A> tool in <A HREF = "Section_tools.html">this
section</A>. It creates xyz projection views of
atomic coordinates and animates them. We find it very useful for
debugging purposes. For high-quality visualization we recommend the
following packages:
</P>
<UL><LI><A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A>
<LI><A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A>
<LI><A HREF = "http://pymol.sourceforge.net">PyMol</A>
<LI><A HREF = "http://www.bmsc.washington.edu/raster3d/raster3d.html">Raster3d</A>
<LI><A HREF = "http://www.openrasmol.org">RasMol</A>
</UL>
<P>Other features that LAMMPS does not yet (and may never) support are
discussed in <A HREF = "Section_history.html">this section</A>.
</P>
<P>Finally, these are freely-available molecular dynamics codes, most of
them parallel, which may be well-suited to the problems you want to
model. They can also be used in conjunction with LAMMPS to perform
complementary modeling tasks.
</P>
<UL><LI><A HREF = "http://www.scripps.edu/brooks">CHARMM</A>
<LI><A HREF = "http://amber.scripps.edu">AMBER</A>
<LI><A HREF = "http://www.ks.uiuc.edu/Research/namd/">NAMD</A>
<LI><A HREF = "http://www.emsl.pnl.gov/docs/nwchem/nwchem.html">NWCHEM</A>
<LI><A HREF = "http://www.cse.clrc.ac.uk/msi/software/DL_POLY">DL_POLY</A>
<LI><A HREF = "http://dasher.wustl.edu/tinker">Tinker</A>
</UL>
<P>CHARMM, AMBER, NAMD, NWCHEM, and Tinker are designed primarily for
modeling biological molecules. CHARMM and AMBER use
atom-decomposition (replicated-data) strategies for parallelism; NAMD
and NWCHEM use spatial-decomposition approaches, similar to LAMMPS.
Tinker is a serial code. DL_POLY includes potentials for a variety of
biological and non-biological materials; both a replicated-data and
spatial-decomposition version exist.
</P>
<HR>
<A NAME = "1_4"></A><H4>1.4 Open source distribution
</H4>
<P>LAMMPS comes with no warranty of any kind. As each source file states
in its header, it is a copyrighted code that is distributed free-of-
charge, under the terms of the <A HREF = "http://www.gnu.org/copyleft/gpl.html">GNU Public License</A> (GPL). This
is often referred to as open-source distribution - see
<A HREF = "http://www.gnu.org">www.gnu.org</A> or <A HREF = "http://www.opensource.org">www.opensource.org</A> for more
details. The legal text of the GPL is in the LICENSE file that is
included in the LAMMPS distribution.
</P>
<P>Here is a summary of what the GPL means for LAMMPS users:
</P>
<P>(1) Anyone is free to use, modify, or extend LAMMPS in any way they
choose, including for commercial purposes.
</P>
<P>(2) If you distribute a modified version of LAMMPS, it must remain
open-source, meaning you distribute it under the terms of the GPL.
You should clearly annotate such a code as a derivative version of
LAMMPS.
</P>
<P>(3) If you release any code that includes LAMMPS source code, then it
must also be open-sourced, meaning you distribute it under the terms
of the GPL.
</P>
<P>(4) If you give LAMMPS files to someone else, the GPL LICENSE file and
source file headers (including the copyright and GPL notices) should
remain part of the code.
</P>
<P>In the spirit of an open-source code, these are various ways you can
contribute to making LAMMPS better. You can send email to the
<A HREF = "http://lammps.sandia.gov/authors.html">developers</A> on any of these
items.
</P>
<UL><LI>Point prospective users to the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>. Mention it in
talks or link to it from your WWW site.
<LI>If you find an error or omission in this manual or on the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
Site</A>, or have a suggestion for something to clarify or include,
send an email to the
<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>.
<LI>If you find a bug, <A HREF = "Section_errors.html#9_2">this section</A> describes
how to report it.
<LI>If you publish a paper using LAMMPS results, send the citation (and
any cool pictures or movies if you like) to add to the Publications,
Pictures, and Movies pages of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>, with links
and attributions back to you.
<LI>Create a new Makefile.machine that can be added to the src/MAKE
directory.
<LI>The tools sub-directory of the LAMMPS distribution has various
stand-alone codes for pre- and post-processing of LAMMPS data. More
details are given in <A HREF = "Section_tools.html">this section</A>. If you write
a new tool that users will find useful, it can be added to the LAMMPS
distribution.
<LI>LAMMPS is designed to be easy to extend with new code for features
like potentials, boundary conditions, diagnostic computations, etc.
<A HREF = "Section_modify.html">This section</A> gives details. If you add a
feature of general interest, it can be added to the LAMMPS
distribution.
<LI>The Benchmark page of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> lists LAMMPS
performance on various platforms. The files needed to run the
benchmarks are part of the LAMMPS distribution. If your machine is
sufficiently different from those listed, your timing data can be
added to the page.
<LI>You can send feedback for the User Comments page of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
Site</A>. It might be added to the page. No promises.
<LI>Cash. Small denominations, unmarked bills preferred. Paper sack OK.
Leave on desk. VISA also accepted. Chocolate chip cookies
encouraged.
</UL>
<HR>
<H4><A NAME = "1_5"></A>1.5 Acknowledgments and citations
</H4>
<P>LAMMPS development has been funded by the <A HREF = "http://www.doe.gov">US Department of
Energy</A> (DOE), through its CRADA, LDRD, ASCI, and Genomes-to-Life
programs and its <A HREF = "http://www.sc.doe.gov/ascr/home.html">OASCR</A> and <A HREF = "http://www.er.doe.gov/production/ober/ober_top.html">OBER</A> offices.
</P>
<P>Specifically, work on the latest version was funded in part by the US
Department of Energy's Genomics:GTL program
(<A HREF = "http://www.doegenomestolife.org">www.doegenomestolife.org</A>) under the <A HREF = "http://www.genomes2life.org">project</A>, "Carbon
Sequestration in Synechococcus Sp.: From Molecular Machines to
Hierarchical Modeling".
</P>
<P>The following papers describe the parallel algorithms used in LAMMPS.
</P>
<P>S. J. Plimpton, <B>Fast Parallel Algorithms for Short-Range Molecular
Dynamics</B>, J Comp Phys, 117, 1-19 (1995).
</P>
<P>S. J. Plimpton, R. Pollock, M. Stevens, <B>Particle-Mesh Ewald and
rRESPA for Parallel Molecular Dynamics Simulations</B>, in Proc of the
Eighth SIAM Conference on Parallel Processing for Scientific
Computing, Minneapolis, MN (March 1997).
</P>
<P>If you use LAMMPS results in your published work, please cite the J
Comp Phys reference and include a pointer to the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>
(http://lammps.sandia.gov).
</P>
<P>If you send is information about your publication, we'll be pleased to
add it to the Publications page of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>. Ditto
for a picture or movie for the Pictures or Movies pages.
</P>
<P>The core group of LAMMPS developers is at Sandia National Labs. They
include <A HREF = "http://www.sandia.gov/~sjplimp">Steve Plimpton</A>, Paul Crozier, and Aidan Thompson and can
be contacted via email: sjplimp, pscrozi, athomps at sandia.gov.
</P>
<P>Here are various folks who have made significant contributions to
features in LAMMPS. The most recent contributions are at the top of
the list.
</P>
<DIV ALIGN=center><TABLE BORDER=1 >
<TR><TD >pair yukawa/colloid </TD><TD > Randy Schunk (Sandia)</TD></TR>
<TR><TD >fix wall/colloid </TD><TD > Jeremy Lechman (Sandia)</TD></TR>
<TR><TD >pair_style dsmc for Direct Simulation Monte Carlo (DSMC) modeling </TD><TD > Paul Crozier (Sandia)</TD></TR>
<TR><TD >fix imd for real-time viz and interactive MD </TD><TD > Axel Kohlmeyer (Temple Univ)</TD></TR>
<TR><TD >concentration-dependent EAM potential </TD><TD > Alexander Stukowski (Technical University of Darmstadt)</TD></TR>
<TR><TD >parallel replica dymamics (PRD) </TD><TD > Mike Brown (Sandia)</TD></TR>
<TR><TD >min_style hftn </TD><TD > Todd Plantenga (Sandia)</TD></TR>
<TR><TD >fix atc </TD><TD > Reese Jones, Jon Zimmerman, Jeremy Templeton (Sandia)</TD></TR>
<TR><TD >dump cfg </TD><TD > Liang Wan (Chinese Academy of Sciences)</TD></TR>
<TR><TD >fix nvt with Nose/Hoover chains </TD><TD > Andy Ballard (U Maryland)</TD></TR>
<TR><TD >pair_style lj/cut/gpu, pair_style gayberne/gpu </TD><TD > Mike Brown (Sandia)</TD></TR>
<TR><TD >pair_style lj96/cut, bond_style table, angle_style table </TD><TD > Chuanfu Luo</TD></TR>
<TR><TD >fix langevin tally </TD><TD > Carolyn Phillips (U Michigan)</TD></TR>
<TR><TD >compute heat/flux for Green-Kubo </TD><TD > Reese Jones (Sandia), Philip Howell (Siemens), Vikas Varsney (AFRL)</TD></TR>
<TR><TD >region cone </TD><TD > Pim Schravendijk</TD></TR>
<TR><TD >fix reax/bonds </TD><TD > Aidan Thompson (Sandia)</TD></TR>
<TR><TD >pair born/coul/long </TD><TD > Ahmed Ismail (Sandia)</TD></TR>
<TR><TD >fix ttm </TD><TD > Paul Crozier (Sandia) and Carolyn Phillips (U Michigan)</TD></TR>
<TR><TD >fix box/relax </TD><TD > Aidan Thompson and David Olmsted (Sandia)</TD></TR>
<TR><TD >ReaxFF potential </TD><TD > Aidan Thompson (Sandia) and Hansohl Cho (MIT)</TD></TR>
<TR><TD >compute cna/atom </TD><TD > Wan Liang (Chinese Academy of Sciences)</TD></TR>
<TR><TD >Tersoff/ZBL potential </TD><TD > Dave Farrell (Northwestern U)</TD></TR>
<TR><TD >peridynamics </TD><TD > Mike Parks (Sandia)</TD></TR>
<TR><TD >fix smd for steered MD </TD><TD > Axel Kohlmeyer (U Penn)</TD></TR>
<TR><TD >GROMACS pair potentials </TD><TD > Mark Stevens (Sandia)</TD></TR>
<TR><TD >lmp2vmd tool </TD><TD > Axel Kohlmeyer (U Penn)</TD></TR>
<TR><TD >compute group/group </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
<TR><TD >CG-CMM user package for coarse-graining </TD><TD > Axel Kohlmeyer (U Penn)</TD></TR>
<TR><TD >cosine/delta angle potential </TD><TD > Axel Kohlmeyer (U Penn)</TD></TR>
<TR><TD >VIM editor add-ons for LAMMPS input scripts </TD><TD > Gerolf Ziegenhain</TD></TR>
<TR><TD >pair lubricate </TD><TD > Randy Schunk (Sandia)</TD></TR>
<TR><TD >compute ackland/atom </TD><TD > Gerolf Zeigenhain</TD></TR>
<TR><TD >kspace_style ewald/n, pair_style lj/coul, pair_style buck/coul </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
<TR><TD >AI-REBO bond-order potential </TD><TD > Ase Henry (MIT)</TD></TR>
<TR><TD >making LAMMPS a true "object" that can be instantiated multiple times, e.g. as a library </TD><TD > Ben FrantzDale (RPI)</TD></TR>
<TR><TD >pymol_asphere viz tool </TD><TD > Mike Brown (Sandia)</TD></TR>
<TR><TD >NEMD SLLOD integration </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
<TR><TD >tensile and shear deformations </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
<TR><TD >GayBerne potential </TD><TD > Mike Brown (Sandia)</TD></TR>
<TR><TD >ellipsoidal particles </TD><TD > Mike Brown (Sandia)</TD></TR>
<TR><TD >colloid potentials </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
<TR><TD >fix heat </TD><TD > Paul Crozier and Ed Webb (Sandia)</TD></TR>
<TR><TD >neighbor multi and communicate multi </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
<TR><TD >MATLAB post-processing scripts </TD><TD > Arun Subramaniyan (Purdue)</TD></TR>
<TR><TD >triclinic (non-orthogonal) simulation domains </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
<TR><TD >thermo_extract tool</TD><TD > Vikas Varshney (Wright Patterson AFB)</TD></TR>
<TR><TD >fix ave/time and fix ave/spatial </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
<TR><TD >MEAM potential </TD><TD > Greg Wagner (Sandia)</TD></TR>
<TR><TD >optimized pair potentials for lj/cut, charmm/long, eam, morse </TD><TD > James Fischer (High Performance Technologies), David Richie and Vincent Natoli (Stone Ridge Technologies)</TD></TR>
<TR><TD >fix wall/lj126 </TD><TD > Mark Stevens (Sandia)</TD></TR>
<TR><TD >Stillinger-Weber and Tersoff potentials </TD><TD > Aidan Thompson and Xiaowang Zhou (Sandia)</TD></TR>
<TR><TD >region prism </TD><TD > Pieter in 't Veld (Sandia)</TD></TR>
<TR><TD >LJ tail corrections for energy/pressure </TD><TD > Paul Crozier (Sandia)</TD></TR>
<TR><TD >fix momentum and recenter </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
<TR><TD >multi-letter variable names </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
<TR><TD >OPLS dihedral potential</TD><TD > Mark Stevens (Sandia)</TD></TR>
<TR><TD >POEMS coupled rigid body integrator</TD><TD > Rudranarayan Mukherjee (RPI)</TD></TR>
<TR><TD >faster pair hybrid potential</TD><TD > James Fischer (High Performance Technologies, Inc), Vincent Natoli and David Richie (Stone Ridge Technology)</TD></TR>
<TR><TD >breakable bond quartic potential</TD><TD > Chris Lorenz and Mark Stevens (Sandia)</TD></TR>
<TR><TD >DCD and XTC dump styles</TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
<TR><TD >grain boundary orientation fix </TD><TD > Koenraad Janssens and David Olmsted (Sandia)</TD></TR>
<TR><TD >lj/smooth pair potential </TD><TD > Craig Maloney (UCSB) </TD></TR>
<TR><TD >radius-of-gyration spring fix </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U) and Paul Crozier (Sandia)</TD></TR>
<TR><TD >self spring fix </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
<TR><TD >EAM CoAl and AlCu potentials </TD><TD > Kwang-Reoul Lee (KIST, Korea)</TD></TR>
<TR><TD >cosine/squared angle potential </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
<TR><TD >helix dihedral potential </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U) and Mark Stevens (Sandia)</TD></TR>
<TR><TD >Finnis/Sinclair EAM</TD><TD > Tim Lau (MIT)</TD></TR>
<TR><TD >dissipative particle dynamics (DPD) potentials</TD><TD > Kurt Smith (U Pitt) and Frank van Swol (Sandia)</TD></TR>
<TR><TD >TIP4P potential (4-site water)</TD><TD > Ahmed Ismail and Amalie Frischknecht (Sandia)</TD></TR>
<TR><TD >uniaxial strain fix</TD><TD > Carsten Svaneborg (Max Planck Institute)</TD></TR>
<TR><TD >thermodynamics enhanced by fix quantities</TD><TD > Aidan Thompson (Sandia)</TD></TR>
<TR><TD >compressed dump files</TD><TD > Erik Luijten (U Illinois)</TD></TR>
<TR><TD >cylindrical indenter fix</TD><TD > Ravi Agrawal (Northwestern U)</TD></TR>
<TR><TD >electric field fix</TD><TD > Christina Payne (Vanderbilt U)</TD></TR>
<TR><TD >AMBER <-> LAMMPS tool</TD><TD > Keir Novik (Univ College London) and Vikas Varshney (U Akron)</TD></TR>
<TR><TD >CHARMM <-> LAMMPS tool</TD><TD > Pieter in 't Veld and Paul Crozier (Sandia)</TD></TR>
<TR><TD >Morse bond potential</TD><TD > Jeff Greathouse (Sandia)</TD></TR>
<TR><TD >radial distribution functions</TD><TD > Paul Crozier & Jeff Greathouse (Sandia)</TD></TR>
<TR><TD >force tables for long-range Coulombics</TD><TD > Paul Crozier (Sandia)</TD></TR>
<TR><TD >targeted molecular dynamics (TMD)</TD><TD > Paul Crozier (Sandia) and Christian Burisch (Bochum University, Germany)</TD></TR>
<TR><TD >FFT support for SGI SCSL (Altix)</TD><TD > Jim Shepherd (Ga Tech)</TD></TR>
<TR><TD >lmp2cfg and lmp2traj tools</TD><TD > Ara Kooser, Jeff Greathouse, Andrey Kalinichev (Sandia)</TD></TR>
<TR><TD >parallel tempering</TD><TD > Mark Sears (Sandia)</TD></TR>
<TR><TD >embedded atom method (EAM) potential</TD><TD > Stephen Foiles (Sandia)</TD></TR>
<TR><TD >multi-harmonic dihedral potential</TD><TD > Mathias Puetz (Sandia)</TD></TR>
<TR><TD >granular force fields and BC</TD><TD > Leo Silbert & Gary Grest (Sandia)</TD></TR>
<TR><TD >2d Ewald/PPPM</TD><TD > Paul Crozier (Sandia)</TD></TR>
<TR><TD >CHARMM force fields</TD><TD > Paul Crozier (Sandia)</TD></TR>
<TR><TD >msi2lmp tool</TD><TD > Steve Lustig (Dupont), Mike Peachey & John Carpenter (Cray)</TD></TR>
<TR><TD >HTFN energy minimizer</TD><TD > Todd Plantenga (Sandia)</TD></TR>
<TR><TD >class 2 force fields</TD><TD > Eric Simon (Cray)</TD></TR>
<TR><TD >NVT/NPT integrators</TD><TD > Mark Stevens (Sandia)</TD></TR>
<TR><TD >rRESPA</TD><TD > Mark Stevens & Paul Crozier (Sandia)</TD></TR>
<TR><TD >Ewald and PPPM solvers</TD><TD > Roy Pollock (LLNL) </TD><TD >
</TD></TR></TABLE></DIV>
<P>Other CRADA partners involved in the design and testing of LAMMPS were
</P>
<UL><LI>John Carpenter (Mayo Clinic, formerly at Cray Research)
<LI>Terry Stouch (Lexicon Pharmaceuticals, formerly at Bristol Myers Squibb)
<LI>Steve Lustig (Dupont)
<LI>Jim Belak (LLNL)
</UL>
</HTML>
diff --git a/doc/Section_intro.txt b/doc/Section_intro.txt
index daf1b6bf8..2a969a8bf 100644
--- a/doc/Section_intro.txt
+++ b/doc/Section_intro.txt
@@ -1,596 +1,597 @@
"Previous Section"_Manual.html - "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next Section"_Section_start.html :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
1. Introduction :h3
These sections provide an overview of what LAMMPS can and can't do,
describe what it means for LAMMPS to be an open-source code, and
acknowledge the funding and people who have contributed to LAMMPS over
the years.
1.1 "What is LAMMPS"_#1_1
1.2 "LAMMPS features"_#1_2
1.3 "LAMMPS non-features"_#1_3
1.4 "Open source distribution"_#1_4
1.5 "Acknowledgments and citations"_#1_5 :all(b)
:line
1.1 What is LAMMPS :link(1_1),h4
LAMMPS is a classical molecular dynamics code that models an ensemble
of particles in a liquid, solid, or gaseous state. It can model
atomic, polymeric, biological, metallic, granular, and coarse-grained
systems using a variety of force fields and boundary conditions.
For examples of LAMMPS simulations, see the Publications page of the
"LAMMPS WWW Site"_lws.
LAMMPS runs efficiently on single-processor desktop or laptop
machines, but is designed for parallel computers. It will run on any
parallel machine that compiles C++ and supports the "MPI"_mpi
message-passing library. This includes distributed- or shared-memory
parallel machines and Beowulf-style clusters.
:link(mpi,http://www-unix.mcs.anl.gov/mpi)
LAMMPS can model systems with only a few particles up to millions or
billions. See "this section"_Section_perf.html for information on LAMMPS
performance and scalability, or the Benchmarks section of the "LAMMPS
WWW Site"_lws.
LAMMPS is a freely-available open-source code, distributed under the
terms of the "GNU Public License"_gnu, which means you can use or
modify the code however you wish. See "this section"_#1_4 for a brief
discussion of the open-source philosophy.
:link(gnu,http://www.gnu.org/copyleft/gpl.html)
LAMMPS is designed to be easy to modify or extend with new
capabilities, such as new force fields, atom types, boundary
conditions, or diagnostics. See "this section"_Section_modify.html for
more details.
The current version of LAMMPS is written in C++. Earlier versions
were written in F77 and F90. See "this section"_Section_history.html
for more information on different versions. All versions can be
downloaded from the "LAMMPS WWW Site"_lws.
LAMMPS was originally developed under a US Department of Energy CRADA
(Cooperative Research and Development Agreement) between two DOE labs
and 3 companies. It is distributed by "Sandia National Labs"_snl.
See "this section"_#1_5 for more information on LAMMPS funding and
individuals who have contributed to LAMMPS.
:link(snl,http://www.sandia.gov)
In the most general sense, LAMMPS integrates Newton's equations of
motion for collections of atoms, molecules, or macroscopic particles
that interact via short- or long-range forces with a variety of
initial and/or boundary conditions. For computational efficiency
LAMMPS uses neighbor lists to keep track of nearby particles. The
lists are optimized for systems with particles that are repulsive at
short distances, so that the local density of particles never becomes
too large. On parallel machines, LAMMPS uses spatial-decomposition
techniques to partition the simulation domain into small 3d
sub-domains, one of which is assigned to each processor. Processors
communicate and store "ghost" atom information for atoms that border
their sub-domain. LAMMPS is most efficient (in a parallel sense) for
systems whose particles fill a 3d rectangular box with roughly uniform
density. Papers with technical details of the algorithms used in
LAMMPS are listed in "this section"_#1_5.
:line
1.2 LAMMPS features :link(1_2),h4
This section highlights LAMMPS features, with pointers to specific
commands which give more details. If LAMMPS doesn't have your
favorite interatomic potential, boundary condition, or atom type, see
"this section"_Section_modify.html, which describes how you can add it to
LAMMPS.
General features :h4
runs on a single processor or in parallel
distributed-memory message-passing parallelism (MPI)
spatial-decomposition of simulation domain for parallelism
open-source distribution
highly portable C++
optional libraries used: MPI and single-processor FFT
easy to extend with new features and functionality
runs from an input script
syntax for defining and using variables and formulas
syntax for looping over runs and breaking out of loops
run one or multiple simulations simultaneously (in parallel) from one script :ul
Particle and model types :h4
("atom style"_atom_style.html command)
atoms
coarse-grained particles (e.g. bead-spring polymers)
united-atom polymers or organic molecules
all-atom polymers, organic molecules, proteins, DNA
metals
granular materials
coarse-grained mesoscale models
extended spherical and ellipsoidal particles
point dipolar particles
rigid collections of particles
hybrid combinations of these :ul
Force fields :h4
("pair style"_pair_style.html, "bond style"_bond_style.html,
"angle style"_angle_style.html, "dihedral style"_dihedral_style.html,
"improper style"_improper_style.html, "kspace style"_kspace_style.html
commands)
pairwise potentials: Lennard-Jones, Buckingham, Morse, \
Yukawa, soft, class 2 (COMPASS), tabulated
charged pairwise potentials: Coulombic, point-dipole
manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), \
embedded ion method (EIM), Stillinger-Weber, Tersoff, AI-REBO, ReaxFF, COMB
+ electron force field (eFF)
coarse-grained potentials: DPD, GayBerne, REsquared, colloidal, DLVO
mesoscopic potentials: granular, Peridynamics
bond potentials: harmonic, FENE, Morse, nonlinear, class 2, \
quartic (breakable)
angle potentials: harmonic, CHARMM, cosine, cosine/squared, \
class 2 (COMPASS)
dihedral potentials: harmonic, CHARMM, multi-harmonic, helix, \
class 2 (COMPASS), OPLS
improper potentials: harmonic, cvff, class 2 (COMPASS)
polymer potentials: all-atom, united-atom, bead-spring, breakable
water potentials: TIP3P, TIP4P, SPC
implicit solvent potentials: hydrodynamic lubrication, Debye
long-range Coulombics and dispersion: Ewald, \
PPPM (similar to particle-mesh Ewald), Ewald/N for long-range Lennard-Jones
force-field compatibility with common CHARMM, AMBER, OPLS, GROMACS options
handful of GPU-enabled pair styles :ul
hybrid potentials: multiple pair, bond, angle, dihedral, improper \
potentials can be used in one simulation
overlaid potentials: superposition of multiple pair potentials
Atom creation :h4
("read_data"_read_data.html, "lattice"_lattice.html,
"create_atoms"_create_atoms.html, "delete_atoms"_delete_atoms.html,
"displace_atoms"_displace_atoms.html, "replicate"_replicate.html commands)
read in atom coords from files
create atoms on one or more lattices (e.g. grain boundaries)
delete geometric or logical groups of atoms (e.g. voids)
replicate existing atoms multiple times
displace atoms :ul
Ensembles, constraints, and boundary conditions :h4
("fix"_fix.html command)
2d or 3d systems
orthogonal or non-orthogonal (triclinic symmetry) simulation domains
constant NVE, NVT, NPT, NPH integrators
thermostatting options for groups and geometric regions of atoms
pressure control via Nose/Hoover or Berendsen barostatting in 1 to 3 dimensions
simulation box deformation (tensile and shear)
harmonic (umbrella) constraint forces
rigid body constraints
SHAKE bond and angle constraints
bond breaking, formation, swapping
walls of various kinds
non-equilibrium molecular dynamics (NEMD)
variety of additional boundary conditions and constraints :ul
Integrators :h4
("run"_run.html, "run_style"_run_style.html, "minimize"_minimize.html commands)
velocity-Verlet integrator
Brownian dynamics
rigid body integration
energy minimization via conjugate gradient or steepest descent relaxation
rRESPA hierarchical timestepping :ul
Diagnostics :h4
see the various flavors of the "fix"_fix.html and "compute"_compute.html commands :ul
Output :h4
("dump"_dump.html, "restart"_restart.html commands)
log file of thermodynamic info
text dump files of atom coords, velocities, other per-atom quantities
binary restart files
per-atom quantities (energy, stress, centro-symmetry parameter, CNA, etc)
user-defined system-wide (log file) or per-atom (dump file) calculations
spatial and time averaging of per-atom quantities
time averaging of system-wide quantities
atom snapshots in native, XYZ, XTC, DCD, CFG formats :ul
Pre- and post-processing :h4
Various pre- and post-processing serial tools are packaged
with LAMMPS; see these "doc pages"_Section_tools.html. :ulb,l
Our group has also written and released a separate toolkit called
"Pizza.py"_pizza which provides tools for doing setup, analysis,
plotting, and visualization for LAMMPS simulations. Pizza.py is
written in "Python"_python and is available for download from "the
Pizza.py WWW site"_pizza. :l,ule
:link(pizza,http://www.sandia.gov/~sjplimp/pizza.html)
:link(python,http://www.python.org)
Specialized features :h4
These are LAMMPS capabilities which you may not think of as typical
molecular dynamics options:
"real-time visualization and interactive MD"_fix_imd.html
"atom-to-continuum coupling"_fix_atc.html with finite elements
coupled rigid body integration via the "POEMS"_fix_poems.html library
"parallel tempering"_temper.html
"parallel replica dynamics"_prd.html
"Direct Simulation Monte Carlo"_pair_dsmc.html for low-density fluids
"Peridynamics mesoscale modeling"_pair_peri.html
"targeted"_fix_tmd.html and "steered"_fix_smd.html molecular dynamics
"two-temperature electron model"_fix_ttm.html :ul
:line
1.3 LAMMPS non-features :link(1_3),h4
LAMMPS is designed to efficiently compute Newton's equations of motion
for a system of interacting particles. Many of the tools needed to
pre- and post-process the data for such simulations are not included
in the LAMMPS kernel for several reasons:
the desire to keep LAMMPS simple
they are not parallel operations
other codes already do them
limited development resources :ul
Specifically, LAMMPS itself does not:
run thru a GUI
build molecular systems
assign force-field coefficients automagically
perform sophisticated analyses of your MD simulation
visualize your MD simulation
plot your output data :ul
A few tools for pre- and post-processing tasks are provided as part of
the LAMMPS package; they are described in "this
section"_Section_tools.html. However, many people use other codes or
write their own tools for these tasks.
As noted above, our group has also written and released a separate
toolkit called "Pizza.py"_pizza which addresses some of the listed
bullets. It provides tools for doing setup, analysis, plotting, and
visualization for LAMMPS simulations. Pizza.py is written in
"Python"_python and is available for download from "the Pizza.py WWW
site"_pizza.
LAMMPS requires as input a list of initial atom coordinates and types,
molecular topology information, and force-field coefficients assigned
to all atoms and bonds. LAMMPS will not build molecular systems and
assign force-field parameters for you.
For atomic systems LAMMPS provides a "create_atoms"_create_atoms.html
command which places atoms on solid-state lattices (fcc, bcc,
user-defined, etc). Assigning small numbers of force field
coefficients can be done via the "pair coeff"_pair_coeff.html, "bond
coeff"_bond_coeff.html, "angle coeff"_angle_coeff.html, etc commands.
For molecular systems or more complicated simulation geometries, users
typically use another code as a builder and convert its output to
LAMMPS input format, or write their own code to generate atom
coordinate and molecular topology for LAMMPS to read in.
For complicated molecular systems (e.g. a protein), a multitude of
topology information and hundreds of force-field coefficients must
typically be specified. We suggest you use a program like
"CHARMM"_charmm or "AMBER"_amber or other molecular builders to setup
such problems and dump its information to a file. You can then
reformat the file as LAMMPS input. Some of the tools in "this
section"_Section_tools.html can assist in this process.
Similarly, LAMMPS creates output files in a simple format. Most users
post-process these files with their own analysis tools or re-format
them for input into other programs, including visualization packages.
If you are convinced you need to compute something on-the-fly as
LAMMPS runs, see "this section"_Section_modify.html for a discussion
of how you can use the "dump"_dump.html and "compute"_compute.html and
"fix"_fix.html commands to print out data of your choosing. Keep in
mind that complicated computations can slow down the molecular
dynamics timestepping, particularly if the computations are not
parallel, so it is often better to leave such analysis to
post-processing codes.
A very simple (yet fast) visualizer is provided with the LAMMPS
package - see the "xmovie"_Section_tools.html#xmovie tool in "this
section"_Section_tools.html. It creates xyz projection views of
atomic coordinates and animates them. We find it very useful for
debugging purposes. For high-quality visualization we recommend the
following packages:
"VMD"_http://www.ks.uiuc.edu/Research/vmd
"AtomEye"_http://mt.seas.upenn.edu/Archive/Graphics/A
"PyMol"_http://pymol.sourceforge.net
"Raster3d"_http://www.bmsc.washington.edu/raster3d/raster3d.html
"RasMol"_http://www.openrasmol.org :ul
Other features that LAMMPS does not yet (and may never) support are
discussed in "this section"_Section_history.html.
Finally, these are freely-available molecular dynamics codes, most of
them parallel, which may be well-suited to the problems you want to
model. They can also be used in conjunction with LAMMPS to perform
complementary modeling tasks.
"CHARMM"_charmm
"AMBER"_amber
"NAMD"_namd
"NWCHEM"_nwchem
"DL_POLY"_dlpoly
"Tinker"_tinker :ul
:link(charmm,http://www.scripps.edu/brooks)
:link(amber,http://amber.scripps.edu)
:link(namd,http://www.ks.uiuc.edu/Research/namd/)
:link(nwchem,http://www.emsl.pnl.gov/docs/nwchem/nwchem.html)
:link(dlpoly,http://www.cse.clrc.ac.uk/msi/software/DL_POLY)
:link(tinker,http://dasher.wustl.edu/tinker)
CHARMM, AMBER, NAMD, NWCHEM, and Tinker are designed primarily for
modeling biological molecules. CHARMM and AMBER use
atom-decomposition (replicated-data) strategies for parallelism; NAMD
and NWCHEM use spatial-decomposition approaches, similar to LAMMPS.
Tinker is a serial code. DL_POLY includes potentials for a variety of
biological and non-biological materials; both a replicated-data and
spatial-decomposition version exist.
:line
1.4 Open source distribution :link(1_4),h4
LAMMPS comes with no warranty of any kind. As each source file states
in its header, it is a copyrighted code that is distributed free-of-
charge, under the terms of the "GNU Public License"_gnu (GPL). This
is often referred to as open-source distribution - see
"www.gnu.org"_gnuorg or "www.opensource.org"_opensource for more
details. The legal text of the GPL is in the LICENSE file that is
included in the LAMMPS distribution.
:link(gnuorg,http://www.gnu.org)
:link(opensource,http://www.opensource.org)
Here is a summary of what the GPL means for LAMMPS users:
(1) Anyone is free to use, modify, or extend LAMMPS in any way they
choose, including for commercial purposes.
(2) If you distribute a modified version of LAMMPS, it must remain
open-source, meaning you distribute it under the terms of the GPL.
You should clearly annotate such a code as a derivative version of
LAMMPS.
(3) If you release any code that includes LAMMPS source code, then it
must also be open-sourced, meaning you distribute it under the terms
of the GPL.
(4) If you give LAMMPS files to someone else, the GPL LICENSE file and
source file headers (including the copyright and GPL notices) should
remain part of the code.
In the spirit of an open-source code, these are various ways you can
contribute to making LAMMPS better. You can send email to the
"developers"_http://lammps.sandia.gov/authors.html on any of these
items.
Point prospective users to the "LAMMPS WWW Site"_lws. Mention it in
talks or link to it from your WWW site. :ulb,l
If you find an error or omission in this manual or on the "LAMMPS WWW
Site"_lws, or have a suggestion for something to clarify or include,
send an email to the
"developers"_http://lammps.sandia.gov/authors.html. :l
If you find a bug, "this section"_Section_errors.html#9_2 describes
how to report it. :l
If you publish a paper using LAMMPS results, send the citation (and
any cool pictures or movies if you like) to add to the Publications,
Pictures, and Movies pages of the "LAMMPS WWW Site"_lws, with links
and attributions back to you. :l
Create a new Makefile.machine that can be added to the src/MAKE
directory. :l
The tools sub-directory of the LAMMPS distribution has various
stand-alone codes for pre- and post-processing of LAMMPS data. More
details are given in "this section"_Section_tools.html. If you write
a new tool that users will find useful, it can be added to the LAMMPS
distribution. :l
LAMMPS is designed to be easy to extend with new code for features
like potentials, boundary conditions, diagnostic computations, etc.
"This section"_Section_modify.html gives details. If you add a
feature of general interest, it can be added to the LAMMPS
distribution. :l
The Benchmark page of the "LAMMPS WWW Site"_lws lists LAMMPS
performance on various platforms. The files needed to run the
benchmarks are part of the LAMMPS distribution. If your machine is
sufficiently different from those listed, your timing data can be
added to the page. :l
You can send feedback for the User Comments page of the "LAMMPS WWW
Site"_lws. It might be added to the page. No promises. :l
Cash. Small denominations, unmarked bills preferred. Paper sack OK.
Leave on desk. VISA also accepted. Chocolate chip cookies
encouraged. :ule,l
:line
1.5 Acknowledgments and citations :h4,link(1_5)
LAMMPS development has been funded by the "US Department of
Energy"_doe (DOE), through its CRADA, LDRD, ASCI, and Genomes-to-Life
programs and its "OASCR"_oascr and "OBER"_ober offices.
Specifically, work on the latest version was funded in part by the US
Department of Energy's Genomics:GTL program
("www.doegenomestolife.org"_gtl) under the "project"_ourgtl, "Carbon
Sequestration in Synechococcus Sp.: From Molecular Machines to
Hierarchical Modeling".
:link(doe,http://www.doe.gov)
:link(gtl,http://www.doegenomestolife.org)
:link(ourgtl,http://www.genomes2life.org)
:link(oascr,http://www.sc.doe.gov/ascr/home.html)
:link(ober,http://www.er.doe.gov/production/ober/ober_top.html)
The following papers describe the parallel algorithms used in LAMMPS.
S. J. Plimpton, [Fast Parallel Algorithms for Short-Range Molecular
Dynamics], J Comp Phys, 117, 1-19 (1995).
S. J. Plimpton, R. Pollock, M. Stevens, [Particle-Mesh Ewald and
rRESPA for Parallel Molecular Dynamics Simulations], in Proc of the
Eighth SIAM Conference on Parallel Processing for Scientific
Computing, Minneapolis, MN (March 1997).
If you use LAMMPS results in your published work, please cite the J
Comp Phys reference and include a pointer to the "LAMMPS WWW Site"_lws
(http://lammps.sandia.gov).
If you send is information about your publication, we'll be pleased to
add it to the Publications page of the "LAMMPS WWW Site"_lws. Ditto
for a picture or movie for the Pictures or Movies pages.
The core group of LAMMPS developers is at Sandia National Labs. They
include "Steve Plimpton"_sjp, Paul Crozier, and Aidan Thompson and can
be contacted via email: sjplimp, pscrozi, athomps at sandia.gov.
Here are various folks who have made significant contributions to
features in LAMMPS. The most recent contributions are at the top of
the list.
:link(sjp,http://www.sandia.gov/~sjplimp)
pair yukawa/colloid : Randy Schunk (Sandia)
fix wall/colloid : Jeremy Lechman (Sandia)
pair_style dsmc for Direct Simulation Monte Carlo (DSMC) modeling : Paul Crozier (Sandia)
fix imd for real-time viz and interactive MD : Axel Kohlmeyer (Temple Univ)
concentration-dependent EAM potential : Alexander Stukowski (Technical University of Darmstadt)
parallel replica dymamics (PRD) : Mike Brown (Sandia)
min_style hftn : Todd Plantenga (Sandia)
fix atc : Reese Jones, Jon Zimmerman, Jeremy Templeton (Sandia)
dump cfg : Liang Wan (Chinese Academy of Sciences)
fix nvt with Nose/Hoover chains : Andy Ballard (U Maryland)
pair_style lj/cut/gpu, pair_style gayberne/gpu : Mike Brown (Sandia)
pair_style lj96/cut, bond_style table, angle_style table : Chuanfu Luo
fix langevin tally : Carolyn Phillips (U Michigan)
compute heat/flux for Green-Kubo : Reese Jones (Sandia), Philip Howell (Siemens), Vikas Varsney (AFRL)
region cone : Pim Schravendijk
fix reax/bonds : Aidan Thompson (Sandia)
pair born/coul/long : Ahmed Ismail (Sandia)
fix ttm : Paul Crozier (Sandia) and Carolyn Phillips (U Michigan)
fix box/relax : Aidan Thompson and David Olmsted (Sandia)
ReaxFF potential : Aidan Thompson (Sandia) and Hansohl Cho (MIT)
compute cna/atom : Wan Liang (Chinese Academy of Sciences)
Tersoff/ZBL potential : Dave Farrell (Northwestern U)
peridynamics : Mike Parks (Sandia)
fix smd for steered MD : Axel Kohlmeyer (U Penn)
GROMACS pair potentials : Mark Stevens (Sandia)
lmp2vmd tool : Axel Kohlmeyer (U Penn)
compute group/group : Naveen Michaud-Agrawal (Johns Hopkins U)
CG-CMM user package for coarse-graining : Axel Kohlmeyer (U Penn)
cosine/delta angle potential : Axel Kohlmeyer (U Penn)
VIM editor add-ons for LAMMPS input scripts : Gerolf Ziegenhain
pair lubricate : Randy Schunk (Sandia)
compute ackland/atom : Gerolf Zeigenhain
kspace_style ewald/n, pair_style lj/coul, pair_style buck/coul : \
Pieter in 't Veld (Sandia)
AI-REBO bond-order potential : Ase Henry (MIT)
making LAMMPS a true "object" that can be instantiated multiple times, \
e.g. as a library : Ben FrantzDale (RPI)
pymol_asphere viz tool : Mike Brown (Sandia)
NEMD SLLOD integration : Pieter in 't Veld (Sandia)
tensile and shear deformations : Pieter in 't Veld (Sandia)
GayBerne potential : Mike Brown (Sandia)
ellipsoidal particles : Mike Brown (Sandia)
colloid potentials : Pieter in 't Veld (Sandia)
fix heat : Paul Crozier and Ed Webb (Sandia)
neighbor multi and communicate multi : Pieter in 't Veld (Sandia)
MATLAB post-processing scripts : Arun Subramaniyan (Purdue)
triclinic (non-orthogonal) simulation domains : Pieter in 't Veld (Sandia)
thermo_extract tool: Vikas Varshney (Wright Patterson AFB)
fix ave/time and fix ave/spatial : Pieter in 't Veld (Sandia)
MEAM potential : Greg Wagner (Sandia)
optimized pair potentials for lj/cut, charmm/long, eam, morse : \
James Fischer (High Performance Technologies), \
David Richie and Vincent Natoli (Stone Ridge Technologies)
fix wall/lj126 : Mark Stevens (Sandia)
Stillinger-Weber and Tersoff potentials : Aidan Thompson and Xiaowang Zhou (Sandia)
region prism : Pieter in 't Veld (Sandia)
LJ tail corrections for energy/pressure : Paul Crozier (Sandia)
fix momentum and recenter : Naveen Michaud-Agrawal (Johns Hopkins U)
multi-letter variable names : Naveen Michaud-Agrawal (Johns Hopkins U)
OPLS dihedral potential: Mark Stevens (Sandia)
POEMS coupled rigid body integrator: Rudranarayan Mukherjee (RPI)
faster pair hybrid potential: James Fischer \
(High Performance Technologies, Inc), Vincent Natoli and \
David Richie (Stone Ridge Technology)
breakable bond quartic potential: Chris Lorenz and Mark Stevens (Sandia)
DCD and XTC dump styles: Naveen Michaud-Agrawal (Johns Hopkins U)
grain boundary orientation fix : Koenraad Janssens and David Olmsted (Sandia)
lj/smooth pair potential : Craig Maloney (UCSB)
radius-of-gyration spring fix : Naveen Michaud-Agrawal (Johns Hopkins U) and \
Paul Crozier (Sandia)
self spring fix : Naveen Michaud-Agrawal (Johns Hopkins U)
EAM CoAl and AlCu potentials : Kwang-Reoul Lee (KIST, Korea)
cosine/squared angle potential : Naveen Michaud-Agrawal (Johns Hopkins U)
helix dihedral potential : Naveen Michaud-Agrawal (Johns Hopkins U) and \
Mark Stevens (Sandia)
Finnis/Sinclair EAM: Tim Lau (MIT)
dissipative particle dynamics (DPD) potentials: Kurt Smith (U Pitt) and \
Frank van Swol (Sandia)
TIP4P potential (4-site water): Ahmed Ismail and Amalie Frischknecht (Sandia)
uniaxial strain fix: Carsten Svaneborg (Max Planck Institute)
thermodynamics enhanced by fix quantities: Aidan Thompson (Sandia)
compressed dump files: Erik Luijten (U Illinois)
cylindrical indenter fix: Ravi Agrawal (Northwestern U)
electric field fix: Christina Payne (Vanderbilt U)
AMBER <-> LAMMPS tool: Keir Novik (Univ College London) and \
Vikas Varshney (U Akron)
CHARMM <-> LAMMPS tool: Pieter in 't Veld and Paul Crozier (Sandia)
Morse bond potential: Jeff Greathouse (Sandia)
radial distribution functions: Paul Crozier & Jeff Greathouse (Sandia)
force tables for long-range Coulombics: Paul Crozier (Sandia)
targeted molecular dynamics (TMD): Paul Crozier (Sandia) and \
Christian Burisch (Bochum University, Germany)
FFT support for SGI SCSL (Altix): Jim Shepherd (Ga Tech)
lmp2cfg and lmp2traj tools: Ara Kooser, Jeff Greathouse, \
Andrey Kalinichev (Sandia)
parallel tempering: Mark Sears (Sandia)
embedded atom method (EAM) potential: Stephen Foiles (Sandia)
multi-harmonic dihedral potential: Mathias Puetz (Sandia)
granular force fields and BC: Leo Silbert & Gary Grest (Sandia)
2d Ewald/PPPM: Paul Crozier (Sandia)
CHARMM force fields: Paul Crozier (Sandia)
msi2lmp tool: Steve Lustig (Dupont), Mike Peachey & John Carpenter (Cray)
HTFN energy minimizer: Todd Plantenga (Sandia)
class 2 force fields: Eric Simon (Cray)
NVT/NPT integrators: Mark Stevens (Sandia)
rRESPA: Mark Stevens & Paul Crozier (Sandia)
Ewald and PPPM solvers: Roy Pollock (LLNL) : :tb(s=:)
Other CRADA partners involved in the design and testing of LAMMPS were
John Carpenter (Mayo Clinic, formerly at Cray Research)
Terry Stouch (Lexicon Pharmaceuticals, formerly at Bristol Myers Squibb)
Steve Lustig (Dupont)
Jim Belak (LLNL) :ul
diff --git a/doc/compute_damage_atom.html b/doc/compute_damage_atom.html
index 8cced689e..f943fe06d 100644
--- a/doc/compute_damage_atom.html
+++ b/doc/compute_damage_atom.html
@@ -1,58 +1,58 @@
<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>compute damage/atom command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID damage/atom
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>damage/atom = style name of this compute command
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 all damage/atom
</PRE>
<P><B>Description:</B>
</P>
<P>Define a computation that calculates the per-atom damage for each atom
in a group. Please see the <A HREF = "http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf">PDLAMMPS user
guide</A> for a formal
definition of "damage" and more details about Peridynamics as it is
implemented in LAMMPS.
</P>
<P>The value of the damage will be 0.0 for atoms not in the specified
compute group.
</P>
<P><B>Output info:</B>
</P>
<P>This compute calculates a per-atom vector, which can be accessed by
any command that uses per-atom values from a compute as input. See
<A HREF = "Section_howto.html#4_15">this section</A> for an overview of LAMMPS
output options.
</P>
<P>The per-atom vector values will be a number >= 0.0, as explained
above.
</P>
<P><B>Restrictions:</B>
</P>
-<P>The <I>damage/atom</I> style is part of the "peri" package. It is only
-enabled if LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
+<P>This compute is part of the "peri" package. It is only enabled if
+LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
LAMMPS</A> section for more info.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "dump.html">dump custom</A>
</P>
<P><B>Default:</B> none
</P>
</HTML>
diff --git a/doc/compute_damage_atom.txt b/doc/compute_damage_atom.txt
index ddf2e4d1b..4a4b951ce 100644
--- a/doc/compute_damage_atom.txt
+++ b/doc/compute_damage_atom.txt
@@ -1,53 +1,53 @@
"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
compute damage/atom command :h3
[Syntax:]
compute ID group-ID damage/atom :pre
ID, group-ID are documented in "compute"_compute.html command
damage/atom = style name of this compute command :ul
[Examples:]
compute 1 all damage/atom :pre
[Description:]
Define a computation that calculates the per-atom damage for each atom
in a group. Please see the "PDLAMMPS user
guide"_http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf for a formal
definition of "damage" and more details about Peridynamics as it is
implemented in LAMMPS.
The value of the damage will be 0.0 for atoms not in the specified
compute group.
[Output info:]
This compute calculates a per-atom vector, which can be accessed by
any command that uses per-atom values from a compute as input. See
"this section"_Section_howto.html#4_15 for an overview of LAMMPS
output options.
The per-atom vector values will be a number >= 0.0, as explained
above.
[Restrictions:]
-The {damage/atom} style is part of the "peri" package. It is only
-enabled if LAMMPS was built with that package. See the "Making
+This compute is part of the "peri" package. It is only enabled if
+LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#2_3 section for more info.
[Related commands:]
"dump custom"_dump.html
[Default:] none
diff --git a/doc/compute_ke_atom_eff.html b/doc/compute_ke_atom_eff.html
new file mode 100644
index 000000000..d665e62f3
--- /dev/null
+++ b/doc/compute_ke_atom_eff.html
@@ -0,0 +1,82 @@
+<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>compute ke/atom/eff command
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID ke/atom/eff
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>ke/atom/eff = style name of this compute command
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all ke/atom/eff
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the per-atom translational
+(nuclei and electrons) and radial kinetic energy (electron only) in a
+group. The particles are assumed to be nuclei and electrons modeled
+with the <A HREF = "pair_eff.html">electronic force field</A>.
+</P>
+<P>The kinetic energy for each nucleus is computed as 1/2 m v^2, where m
+corresponds to the corresponding nuclear mass, and the kinetic energy
+for each electron is computed as 1/2 (me v^2 + 3/4 me s^2), where me
+and v correspond to the mass and translational velocity of each
+electron, and s to its radial velocity, respectively.
+</P>
+<P>There is a subtle difference between the quantity calculated by this
+compute and the kinetic energy calculated by the <I>ke</I> or <I>etotal</I>
+keyword used in thermodynamic output, as specified by the
+<A HREF = "thermo_style.html">thermo_style</A> command. For this compute, kinetic
+energy is "translational" plus electronic "radial" kinetic energy,
+calculated by the simple formula above. For thermodynamic output, the
+<I>ke</I> keyword infers kinetic energy from the temperature of the system
+with 1/2 Kb T of energy for each (nuclear-only) degree of freedom in
+eFF.
+</P>
+<P>IMPORTANT NOTE: The temperature in eFF should be monitored via the
+<A HREF = "compute_temp_eff.html">compute temp/eff</A> command, which can be printed
+with thermodynamic output by using the
+<A HREF = "thermo_modify.html">thermo_modify</A> command, as shown in the following
+example:
+</P>
+<PRE>compute effTemp all temp/eff
+thermo_style custom step etotal pe ke temp press
+thermo_modify temp effTemp
+</PRE>
+<P>The value of the kinetic energy will be 0.0 for atoms (nuclei or
+electrons) not in the specified compute group.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a scalar quantity for each atom, which can be
+accessed by any command that uses per-atom computes as input. See
+<A HREF = "Section_howto.html#4_15">this section</A> for an overview of LAMMPS
+output options.
+</P>
+<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump custom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_ke_atom_eff.txt b/doc/compute_ke_atom_eff.txt
new file mode 100644
index 000000000..3dd67d8b6
--- /dev/null
+++ b/doc/compute_ke_atom_eff.txt
@@ -0,0 +1,77 @@
+"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
+
+compute ke/atom/eff command :h3
+
+[Syntax:]
+
+compute ID group-ID ke/atom/eff :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+ke/atom/eff = style name of this compute command :ul
+
+[Examples:]
+
+compute 1 all ke/atom/eff :pre
+
+[Description:]
+
+Define a computation that calculates the per-atom translational
+(nuclei and electrons) and radial kinetic energy (electron only) in a
+group. The particles are assumed to be nuclei and electrons modeled
+with the "electronic force field"_pair_eff.html.
+
+The kinetic energy for each nucleus is computed as 1/2 m v^2, where m
+corresponds to the corresponding nuclear mass, and the kinetic energy
+for each electron is computed as 1/2 (me v^2 + 3/4 me s^2), where me
+and v correspond to the mass and translational velocity of each
+electron, and s to its radial velocity, respectively.
+
+There is a subtle difference between the quantity calculated by this
+compute and the kinetic energy calculated by the {ke} or {etotal}
+keyword used in thermodynamic output, as specified by the
+"thermo_style"_thermo_style.html command. For this compute, kinetic
+energy is "translational" plus electronic "radial" kinetic energy,
+calculated by the simple formula above. For thermodynamic output, the
+{ke} keyword infers kinetic energy from the temperature of the system
+with 1/2 Kb T of energy for each (nuclear-only) degree of freedom in
+eFF.
+
+IMPORTANT NOTE: The temperature in eFF should be monitored via the
+"compute temp/eff"_compute_temp_eff.html command, which can be printed
+with thermodynamic output by using the
+"thermo_modify"_thermo_modify.html command, as shown in the following
+example:
+
+compute effTemp all temp/eff
+thermo_style custom step etotal pe ke temp press
+thermo_modify temp effTemp :pre
+
+The value of the kinetic energy will be 0.0 for atoms (nuclei or
+electrons) not in the specified compute group.
+
+[Output info:]
+
+This compute calculates a scalar quantity for each atom, which can be
+accessed by any command that uses per-atom computes as input. See
+"this section"_Section_howto.html#4_15 for an overview of LAMMPS
+output options.
+
+The per-atom vector values will be in energy "units"_units.html.
+
+[Restrictions:]
+
+This compute is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the "Making
+LAMMPS"_Section_start.html#2_3 section for more info.
+
+[Related commands:]
+
+"dump custom"_dump.html
+
+[Default:] none
diff --git a/doc/compute_ke_eff.html b/doc/compute_ke_eff.html
new file mode 100644
index 000000000..5e12f747a
--- /dev/null
+++ b/doc/compute_ke_eff.html
@@ -0,0 +1,83 @@
+<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>compute ke/eff command
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID ke/eff
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>ke/eff = style name of this compute command
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all ke/eff
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the kinetic energy of motion of a
+group of eFF particles (nuclei and electrons), as modeled with the
+<A HREF = "pair_eff.html">electronic force field</A>.
+</P>
+<P>The kinetic energy for each nucleus is computed as 1/2 m v^2 and the
+kinetic energy for each electron is computed as 1/2(me v^2 + 3/4 me
+s^2), where m corresponds to the nuclear mass, me to the electron
+mass, v to the translational velocity of each particle, and s to the
+radial velocity of the electron, respectively.
+</P>
+<P>There is a subtle difference between the quantity calculated by this
+compute and the kinetic energy calculated by the <I>ke</I> or <I>etotal</I>
+keyword used in thermodynamic output, as specified by the
+<A HREF = "thermo_style.html">thermo_style</A> command. For this compute, kinetic
+energy is "translational" and "radial" (only for electrons) kinetic
+energy, calculated by the simple formula above. For thermodynamic
+output, the <I>ke</I> keyword infers kinetic energy from the temperature of
+the system with 1/2 Kb T of energy for each degree of freedom. For
+the eFF temperature computation via the <A HREF = "compute_temp_eff.html">compute
+temp_eff</A> command, these are the same. But
+different computes that calculate temperature can subtract out
+different non-thermal components of velocity and/or include other
+degrees of freedom.
+</P>
+<P>IMPRORTANT NOTE: The temperature in eFF models should be monitored via
+the <A HREF = "compute_temp_eff.html">compute temp/eff</A> command, which can be
+printed with thermodynamic output by using the
+<A HREF = "thermo_modify.html">thermo_modify</A> command, as shown in the following
+example:
+</P>
+<PRE>compute effTemp all temp/eff
+thermo_style custom step etotal pe ke temp press
+thermo_modify temp effTemp
+</PRE>
+<P>See <A HREF = "compute_temp_eff.html">compute temp/eff</A>.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the KE). This value can be
+used by any command that uses a global scalar value from a compute as
+input. See <A HREF = "Section_howto.html#4_15">this section</A> for an overview of
+LAMMPS output options.
+</P>
+<P>The scalar value calculated by this compute is "extensive". The
+scalar value will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_ke_eff.txt b/doc/compute_ke_eff.txt
new file mode 100644
index 000000000..09001228e
--- /dev/null
+++ b/doc/compute_ke_eff.txt
@@ -0,0 +1,78 @@
+"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
+
+compute ke/eff command :h3
+
+[Syntax:]
+
+compute ID group-ID ke/eff :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+ke/eff = style name of this compute command :ul
+
+[Examples:]
+
+compute 1 all ke/eff :pre
+
+[Description:]
+
+Define a computation that calculates the kinetic energy of motion of a
+group of eFF particles (nuclei and electrons), as modeled with the
+"electronic force field"_pair_eff.html.
+
+The kinetic energy for each nucleus is computed as 1/2 m v^2 and the
+kinetic energy for each electron is computed as 1/2(me v^2 + 3/4 me
+s^2), where m corresponds to the nuclear mass, me to the electron
+mass, v to the translational velocity of each particle, and s to the
+radial velocity of the electron, respectively.
+
+There is a subtle difference between the quantity calculated by this
+compute and the kinetic energy calculated by the {ke} or {etotal}
+keyword used in thermodynamic output, as specified by the
+"thermo_style"_thermo_style.html command. For this compute, kinetic
+energy is "translational" and "radial" (only for electrons) kinetic
+energy, calculated by the simple formula above. For thermodynamic
+output, the {ke} keyword infers kinetic energy from the temperature of
+the system with 1/2 Kb T of energy for each degree of freedom. For
+the eFF temperature computation via the "compute
+temp_eff"_compute_temp_eff.html command, these are the same. But
+different computes that calculate temperature can subtract out
+different non-thermal components of velocity and/or include other
+degrees of freedom.
+
+IMPRORTANT NOTE: The temperature in eFF models should be monitored via
+the "compute temp/eff"_compute_temp_eff.html command, which can be
+printed with thermodynamic output by using the
+"thermo_modify"_thermo_modify.html command, as shown in the following
+example:
+
+compute effTemp all temp/eff
+thermo_style custom step etotal pe ke temp press
+thermo_modify temp effTemp :pre
+
+See "compute temp/eff"_compute_temp_eff.html.
+
+[Output info:]
+
+This compute calculates a global scalar (the KE). This value can be
+used by any command that uses a global scalar value from a compute as
+input. See "this section"_Section_howto.html#4_15 for an overview of
+LAMMPS output options.
+
+The scalar value calculated by this compute is "extensive". The
+scalar value will be in energy "units"_units.html.
+
+[Restrictions:]
+
+This compute is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the "Making
+LAMMPS"_Section_start.html#2_3 section for more info.
+
+[Related commands:] none
+
+[Default:] none
diff --git a/doc/compute_temp_deform_eff.html b/doc/compute_temp_deform_eff.html
new file mode 100644
index 000000000..90dcd7c76
--- /dev/null
+++ b/doc/compute_temp_deform_eff.html
@@ -0,0 +1,78 @@
+<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>compute temp/deform/eff command
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/deform/eff
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>temp/deform/eff = style name of this compute command
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute myTemp all temp/deform/eff
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a group of
+nuclei and electrons in the <A HREF = "pair_eff.html">electron force field</A>
+model, after subtracting out a streaming velocity induced by the
+simulation box changing size and/or shape, for example in a
+non-equilibrium MD (NEMD) simulation. The size/shape change is
+induced by use of the <A HREF = "fix_deform_eff.html">fix deform/eff</A> command. A
+compute of this style is created by the <A HREF = "fix_nvt_sllod_eff.html">fix
+nvt/sllod/eff</A> command to compute the thermal
+temperature of atoms for thermostatting purposes. A compute of this
+style can also be used by any command that computes a temperature,
+e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_nh.html">fix npt/eff</A>,
+etc.
+</P>
+<P>The calculation performed by this compute is exactly like that
+described by the <A HREF = "compute_temp_deform.html">compute temp/deform</A>
+command, except that the formula for the temperature includes the
+radial electron velocity contributions, as discussed by the <A HREF = "compute_temp_eff.html">compute
+temp/eff</A> command. Note that only the
+translational degrees of freedom for each nuclei or electron are
+affected by the streaming velocity adjustment. The radial velocity
+component of the electrons is not affected.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature) and a global
+vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+These values can be used by any command that uses global scalar or
+vector values from a compute as input. See <A HREF = "Section_howto.html#4_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "intensive". The
+vector values are "extensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>. The
+vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp_ramp.html">compute temp/ramp</A>, <A HREF = "fix_deform_eff.html">fix
+deform/eff</A>, <A HREF = "fix_nvt_sllod_eff.html">fix
+nvt/sllod/eff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_temp_deform_eff.txt b/doc/compute_temp_deform_eff.txt
new file mode 100644
index 000000000..4ae48a79f
--- /dev/null
+++ b/doc/compute_temp_deform_eff.txt
@@ -0,0 +1,73 @@
+"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
+
+compute temp/deform/eff command :h3
+
+[Syntax:]
+
+compute ID group-ID temp/deform/eff :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+temp/deform/eff = style name of this compute command :ul
+
+[Examples:]
+
+compute myTemp all temp/deform/eff :pre
+
+[Description:]
+
+Define a computation that calculates the temperature of a group of
+nuclei and electrons in the "electron force field"_pair_eff.html
+model, after subtracting out a streaming velocity induced by the
+simulation box changing size and/or shape, for example in a
+non-equilibrium MD (NEMD) simulation. The size/shape change is
+induced by use of the "fix deform/eff"_fix_deform_eff.html command. A
+compute of this style is created by the "fix
+nvt/sllod/eff"_fix_nvt_sllod_eff.html command to compute the thermal
+temperature of atoms for thermostatting purposes. A compute of this
+style can also be used by any command that computes a temperature,
+e.g. "thermo_modify"_thermo_modify.html, "fix npt/eff"_fix_nh.html,
+etc.
+
+The calculation performed by this compute is exactly like that
+described by the "compute temp/deform"_compute_temp_deform.html
+command, except that the formula for the temperature includes the
+radial electron velocity contributions, as discussed by the "compute
+temp/eff"_compute_temp_eff.html command. Note that only the
+translational degrees of freedom for each nuclei or electron are
+affected by the streaming velocity adjustment. The radial velocity
+component of the electrons is not affected.
+
+[Output info:]
+
+This compute calculates a global scalar (the temperature) and a global
+vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+These values can be used by any command that uses global scalar or
+vector values from a compute as input. See "this
+section"_Section_howto.html#4_15 for an overview of LAMMPS output
+options.
+
+The scalar value calculated by this compute is "intensive". The
+vector values are "extensive".
+
+The scalar value will be in temperature "units"_units.html. The
+vector values will be in energy "units"_units.html.
+
+[Restrictions:]
+
+This compute is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the "Making
+LAMMPS"_Section_start.html#2_3 section for more info.
+
+[Related commands:]
+
+"compute temp/ramp"_compute_temp_ramp.html, "fix
+deform/eff"_fix_deform_eff.html, "fix
+nvt/sllod/eff"_fix_nvt_sllod_eff.html
+
+[Default:] none
diff --git a/doc/compute_temp_eff.html b/doc/compute_temp_eff.html
new file mode 100644
index 000000000..466ed3bd4
--- /dev/null
+++ b/doc/compute_temp_eff.html
@@ -0,0 +1,100 @@
+<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>compute temp/eff command
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/eff
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>temp/eff = style name of this compute command
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all temp/eff
+compute myTemp mobile temp/eff
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a group of
+nuclei and electrons in the <A HREF = "pair_eff.html">electron force field</A>
+model. A compute of this style can be used by commands that compute a
+temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_npt_eff.html">fix
+npt/eff</A>, etc.
+</P>
+<P>The temperature is calculated by the formula KE = dim/2 N k T, where
+KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2 for
+nuclei and sum of 1/2 (m v^2 + 3/4 m s^2) for electrons, where s
+includes the radial electron velocity contributions), dim = 2 or 3 =
+dimensionality of the simulation, N = number of atoms (only total
+number of nuclei in the eFF (see the <A HREF = "pair_style.html">pair_eff</A>
+command) in the group, k = Boltzmann constant, and T = temperature.
+This expression is summed over all nuclear and electronic degrees of
+freedom, essentially by setting the kinetic contribution to the heat
+capacity to 3/2k (where only nuclei contribute). This subtlety is
+valid for temperatures well below the Fermi temperature, which for
+densities two to five times the density of liquid H2 ranges from
+86,000 to 170,000 K.
+</P>
+<P>IMPORTANT NOTE: For eFF models, in order to override the default
+temperature reported by LAMMPS in the thermodynamic quantities
+reported via the <A HREF = "thermo.html">thermo</A> command, the user should apply a
+<A HREF = "thermo_modify.html">thermo_modify</A> command, as shown in the following
+example:
+</P>
+<PRE>compute effTemp all temp/eff
+thermo_style custom step etotal pe ke temp press
+thermo_modify temp effTemp
+</PRE>
+<P>A 6-component kinetic energy tensor is also calculated by this compute
+for use in the computation of a pressure tensor. The formula for the
+components of the tensor is the same as the above formula, except that
+v^2 is replaced by vx * vy for the xy component, etc. For the eFF,
+again, the radial electronic velocities are also considered.
+</P>
+<P>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <I>dynamic</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
+</P>
+<P>This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
+<A HREF = "fix_rigid.html">fix rigid</A>. This means the temperature of groups of
+atoms that include these constraints will be computed correctly. If
+needed, the subtracted degrees-of-freedom can be altered using the
+<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
+</P>
+<P>See <A HREF = "Section_howto.html#4_16">this howto section</A> of the manual for a
+discussion of different ways to compute temperature and perform
+thermostatting.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>The scalar value calculated by this compute is "intensive", meaning it
+is independent of the number of atoms in the simulation. The vector
+values are "extensive", meaning they scale with the number of atoms in
+the simulation.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp_partial.html">compute temp/partial</A>, <A HREF = "compute_temp_region.html">compute
+temp/region</A>, <A HREF = "compute_pressure.html">compute
+pressure</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_temp_eff.txt b/doc/compute_temp_eff.txt
new file mode 100644
index 000000000..cb9b274df
--- /dev/null
+++ b/doc/compute_temp_eff.txt
@@ -0,0 +1,95 @@
+"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
+
+compute temp/eff command :h3
+
+[Syntax:]
+
+compute ID group-ID temp/eff :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+temp/eff = style name of this compute command :ul
+
+[Examples:]
+
+compute 1 all temp/eff
+compute myTemp mobile temp/eff :pre
+
+[Description:]
+
+Define a computation that calculates the temperature of a group of
+nuclei and electrons in the "electron force field"_pair_eff.html
+model. A compute of this style can be used by commands that compute a
+temperature, e.g. "thermo_modify"_thermo_modify.html, "fix
+npt/eff"_fix_npt_eff.html, etc.
+
+The temperature is calculated by the formula KE = dim/2 N k T, where
+KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2 for
+nuclei and sum of 1/2 (m v^2 + 3/4 m s^2) for electrons, where s
+includes the radial electron velocity contributions), dim = 2 or 3 =
+dimensionality of the simulation, N = number of atoms (only total
+number of nuclei in the eFF (see the "pair_eff"_pair_style.html
+command) in the group, k = Boltzmann constant, and T = temperature.
+This expression is summed over all nuclear and electronic degrees of
+freedom, essentially by setting the kinetic contribution to the heat
+capacity to 3/2k (where only nuclei contribute). This subtlety is
+valid for temperatures well below the Fermi temperature, which for
+densities two to five times the density of liquid H2 ranges from
+86,000 to 170,000 K.
+
+IMPORTANT NOTE: For eFF models, in order to override the default
+temperature reported by LAMMPS in the thermodynamic quantities
+reported via the "thermo"_thermo.html command, the user should apply a
+"thermo_modify"_thermo_modify.html command, as shown in the following
+example:
+
+compute effTemp all temp/eff
+thermo_style custom step etotal pe ke temp press
+thermo_modify temp effTemp :pre
+
+A 6-component kinetic energy tensor is also calculated by this compute
+for use in the computation of a pressure tensor. The formula for the
+components of the tensor is the same as the above formula, except that
+v^2 is replaced by vx * vy for the xy component, etc. For the eFF,
+again, the radial electronic velocities are also considered.
+
+The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the {dynamic} option of the
+"compute_modify"_compute_modify.html command if this is not the case.
+
+This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as "fix shake"_fix_shake.html and
+"fix rigid"_fix_rigid.html. This means the temperature of groups of
+atoms that include these constraints will be computed correctly. If
+needed, the subtracted degrees-of-freedom can be altered using the
+{extra} option of the "compute_modify"_compute_modify.html command.
+
+See "this howto section"_Section_howto.html#4_16 of the manual for a
+discussion of different ways to compute temperature and perform
+thermostatting.
+
+[Output info:]
+
+The scalar value calculated by this compute is "intensive", meaning it
+is independent of the number of atoms in the simulation. The vector
+values are "extensive", meaning they scale with the number of atoms in
+the simulation.
+
+[Restrictions:]
+
+This compute is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the "Making
+LAMMPS"_Section_start.html#2_3 section for more info.
+
+[Related commands:]
+
+"compute temp/partial"_compute_temp_partial.html, "compute
+temp/region"_compute_temp_region.html, "compute
+pressure"_compute_pressure.html
+
+[Default:] none
diff --git a/doc/compute_temp_region_eff.html b/doc/compute_temp_region_eff.html
new file mode 100644
index 000000000..a4d7d37b3
--- /dev/null
+++ b/doc/compute_temp_region_eff.html
@@ -0,0 +1,69 @@
+<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>compute temp/region/eff command
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/region/eff region-ID
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>temp/region/eff = style name of this compute command
+<LI>region-ID = ID of region to use for choosing atoms
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute mine flow temp/region/eff boundary
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a group of
+nuclei and electrons in the <A HREF = "pair_eff.html">electron force field</A>
+model, within a geometric region using the electron force field. A
+compute of this style can be used by commands that compute a
+temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>.
+</P>
+<P>The operation of this compute is exactly like that described by the
+<A HREF = "compute_temp_region.html">compute temp/region</A> command, except that
+the formula for the temperature itself includes the radial electron
+velocity contributions, as discussed by the <A HREF = "compute_temp_eff.html">compute
+temp/eff</A> command.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature) and a global
+vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+These values can be used by any command that uses global scalar or
+vector values from a compute as input. See <A HREF = "Section_howto.html#4_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "intensive". The
+vector values are "extensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>. The
+vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp_region.html">compute temp/region</A>, <A HREF = "compute_temp_eff.html">compute
+temp/eff</A>, <A HREF = "compute_pressure.html">compute
+pressure</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_temp_region_eff.txt b/doc/compute_temp_region_eff.txt
new file mode 100644
index 000000000..72585eb69
--- /dev/null
+++ b/doc/compute_temp_region_eff.txt
@@ -0,0 +1,64 @@
+"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
+
+compute temp/region/eff command :h3
+
+[Syntax:]
+
+compute ID group-ID temp/region/eff region-ID :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+temp/region/eff = style name of this compute command
+region-ID = ID of region to use for choosing atoms :ul
+
+[Examples:]
+
+compute mine flow temp/region/eff boundary :pre
+
+[Description:]
+
+Define a computation that calculates the temperature of a group of
+nuclei and electrons in the "electron force field"_pair_eff.html
+model, within a geometric region using the electron force field. A
+compute of this style can be used by commands that compute a
+temperature, e.g. "thermo_modify"_thermo_modify.html.
+
+The operation of this compute is exactly like that described by the
+"compute temp/region"_compute_temp_region.html command, except that
+the formula for the temperature itself includes the radial electron
+velocity contributions, as discussed by the "compute
+temp/eff"_compute_temp_eff.html command.
+
+[Output info:]
+
+This compute calculates a global scalar (the temperature) and a global
+vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+These values can be used by any command that uses global scalar or
+vector values from a compute as input. See "this
+section"_Section_howto.html#4_15 for an overview of LAMMPS output
+options.
+
+The scalar value calculated by this compute is "intensive". The
+vector values are "extensive".
+
+The scalar value will be in temperature "units"_units.html. The
+vector values will be in energy "units"_units.html.
+
+[Restrictions:]
+
+This compute is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the "Making
+LAMMPS"_Section_start.html#2_3 section for more info.
+
+[Related commands:]
+
+"compute temp/region"_compute_temp_region.html, "compute
+temp/eff"_compute_temp_eff.html, "compute
+pressure"_compute_pressure.html
+
+[Default:] none
diff --git a/doc/fix_langevin_eff.html b/doc/fix_langevin_eff.html
new file mode 100644
index 000000000..895c8c47e
--- /dev/null
+++ b/doc/fix_langevin_eff.html
@@ -0,0 +1,124 @@
+<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>fix langevin/eff command
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID langevin/eff Tstart Tstop damp seed keyword values ...
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+
+<LI>langevin/eff = style name of this fix command
+
+<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units)
+
+<LI>damp = damping parameter (time units)
+
+<LI>seed = random number seed to use for white noise (positive integer)
+
+<LI>zero or more keyword/value pairs may be appended
+
+<PRE>keyword = <I>scale</I> or <I>tally</I>
+ <I>scale</I> values = type ratio
+ type = atom type (1-N)
+ ratio = factor by which to scale the damping coefficient
+ <I>tally</I> values = <I>no</I> or <I>yes</I>
+ <I>no</I> = do not tally the energy added/subtracted to atoms
+ <I>yes</I> = do tally the energy added/subtracted to atoms
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 3 boundary langevin/eff 1.0 1.0 10.0 699483
+fix 1 all langevin/eff 1.0 1.1 10.0 48279 scale 3 1.5
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Apply a Langevin thermostat as described in <A HREF = "#Schneider">(Schneider)</A>
+to a group of nuclei and electrons in the <A HREF = "pair_eff.html">electron force
+field</A> model. Used with <A HREF = "fix_nve_eff.html">fix nve/eff</A>,
+this command performs Brownian dynamics (BD), since the total force on
+each atom will have the form:
+</P>
+<PRE>F = Fc + Ff + Fr
+Ff = - (m / damp) v
+Fr is proportional to sqrt(Kb T m / (dt damp))
+</PRE>
+<P>Fc is the conservative force computed via the usual inter-particle
+interactions (<A HREF = "pair_style.html">pair_style</A>).
+</P>
+<P>The Ff and Fr terms are added by this fix on a per-particle basis.
+</P>
+<P>The operation of this fix is exactly like that described by the <A HREF = "fix_langevin.html">fix
+langevin</A> command, except that the thermostatting
+is also applied to the radial electron velocity for electron
+particles.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>. Because the state of the random number generator
+is not saved in restart files, this means you cannot do "exact"
+restarts with this fix, where the simulation continues on the same as
+if no restart had taken place. However, in a statistical sense, a
+restarted simulation should produce the same behavior.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
+fix. You can use it to assign a temperature <A HREF = "compute.html">compute</A>
+you have defined to this fix which will be used in its thermostatting
+procedure, as described above. For consistency, the group used by
+this fix and by the compute should be the same.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+fix to add the energy change induced by Langevin thermostatting to the
+system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>. Note that use of this option requires
+setting the <I>tally</I> keyword to <I>yes</I>.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#4_15">output commands</A>. The scalar is the
+cummulative energy change due to this fix. The scalar value
+calculated by this fix is "extensive". Note that calculation of this
+quantity requires setting the <I>tally</I> keyword to <I>yes</I>.
+</P>
+<P>This fix can ramp its target temperature over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P>This fix is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_langevin.html">fix langevin</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are scale = 1.0 for all types and tally = no.
+</P>
+<HR>
+
+<A NAME = "Dunweg"></A>
+
+<P><B>(Dunweg)</B> Dunweg and Paul, Int J of Modern Physics C, 2, 817-27 (1991).
+</P>
+<A NAME = "Schneider"></A>
+
+<P><B>(Schneider)</B> Schneider and Stoll, Phys Rev B, 17, 1302 (1978).
+</P>
+</HTML>
diff --git a/doc/fix_langevin_eff.txt b/doc/fix_langevin_eff.txt
new file mode 100644
index 000000000..b48bb8477
--- /dev/null
+++ b/doc/fix_langevin_eff.txt
@@ -0,0 +1,110 @@
+"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
+
+fix langevin/eff command :h3
+
+[Syntax:]
+
+fix ID group-ID langevin/eff Tstart Tstop damp seed keyword values ... :pre
+
+ID, group-ID are documented in "fix"_fix.html command :ulb,l
+langevin/eff = style name of this fix command :l
+Tstart,Tstop = desired temperature at start/end of run (temperature units) :l
+damp = damping parameter (time units) :l
+seed = random number seed to use for white noise (positive integer) :l
+zero or more keyword/value pairs may be appended :l
+keyword = {scale} or {tally}
+ {scale} values = type ratio
+ type = atom type (1-N)
+ ratio = factor by which to scale the damping coefficient
+ {tally} values = {no} or {yes}
+ {no} = do not tally the energy added/subtracted to atoms
+ {yes} = do tally the energy added/subtracted to atoms :pre
+:ule
+
+[Examples:]
+
+fix 3 boundary langevin/eff 1.0 1.0 10.0 699483
+fix 1 all langevin/eff 1.0 1.1 10.0 48279 scale 3 1.5 :pre
+
+[Description:]
+
+Apply a Langevin thermostat as described in "(Schneider)"_#Schneider
+to a group of nuclei and electrons in the "electron force
+field"_pair_eff.html model. Used with "fix nve/eff"_fix_nve_eff.html,
+this command performs Brownian dynamics (BD), since the total force on
+each atom will have the form:
+
+F = Fc + Ff + Fr
+Ff = - (m / damp) v
+Fr is proportional to sqrt(Kb T m / (dt damp)) :pre
+
+Fc is the conservative force computed via the usual inter-particle
+interactions ("pair_style"_pair_style.html).
+
+The Ff and Fr terms are added by this fix on a per-particle basis.
+
+The operation of this fix is exactly like that described by the "fix
+langevin"_fix_langevin.html command, except that the thermostatting
+is also applied to the radial electron velocity for electron
+particles.
+
+[Restart, fix_modify, output, run start/stop, minimize info:]
+
+No information about this fix is written to "binary restart
+files"_restart.html. Because the state of the random number generator
+is not saved in restart files, this means you cannot do "exact"
+restarts with this fix, where the simulation continues on the same as
+if no restart had taken place. However, in a statistical sense, a
+restarted simulation should produce the same behavior.
+
+The "fix_modify"_fix_modify.html {temp} option is supported by this
+fix. You can use it to assign a temperature "compute"_compute.html
+you have defined to this fix which will be used in its thermostatting
+procedure, as described above. For consistency, the group used by
+this fix and by the compute should be the same.
+
+The "fix_modify"_fix_modify.html {energy} option is supported by this
+fix to add the energy change induced by Langevin thermostatting to the
+system's potential energy as part of "thermodynamic
+output"_thermo_style.html. Note that use of this option requires
+setting the {tally} keyword to {yes}.
+
+This fix computes a global scalar which can be accessed by various
+"output commands"_Section_howto.html#4_15. The scalar is the
+cummulative energy change due to this fix. The scalar value
+calculated by this fix is "extensive". Note that calculation of this
+quantity requires setting the {tally} keyword to {yes}.
+
+This fix can ramp its target temperature over multiple runs, using the
+{start} and {stop} keywords of the "run"_run.html command. See the
+"run"_run.html command for details of how to do this.
+
+This fix is not invoked during "energy minimization"_minimize.html.
+
+[Restrictions:] none
+
+This fix is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the "Making
+LAMMPS"_Section_start.html#2_3 section for more info.
+
+[Related commands:]
+
+"fix langevin"_fix_langevin.html
+
+[Default:]
+
+The option defaults are scale = 1.0 for all types and tally = no.
+
+:line
+
+:link(Dunweg)
+[(Dunweg)] Dunweg and Paul, Int J of Modern Physics C, 2, 817-27 (1991).
+
+:link(Schneider)
+[(Schneider)] Schneider and Stoll, Phys Rev B, 17, 1302 (1978).
diff --git a/doc/fix_nh_eff.html b/doc/fix_nh_eff.html
new file mode 100644
index 000000000..5677e960c
--- /dev/null
+++ b/doc/fix_nh_eff.html
@@ -0,0 +1,158 @@
+<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>fix nvt/eff command
+</H3>
+<H3>fix npt/eff command
+</H3>
+<H3>fix nph/eff command
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID style_name keyword value ...
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+
+<LI>style_name = <I>nvt/eff</I> or <I>npt/eff</I> or <I>nph/eff</I>
+
+<PRE>one or more keyword value pairs may be appended
+keyword = <I>temp</I> or <I>iso</I> or <I>aniso</I> or <I>tri</I> or <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> or <I>couple</I> or <I>tchain</I> or <I>pchain</I> or <I>mtk</I> or <I>tloop</I> or <I>ploop</I> or <I>nreset</I> or <I>drag</I> or <I>dilate</I>
+ <I>temp</I> values = Tstart Tstop Tdamp
+ Tstart,Tstop = external temperature at start/end of run
+ Tdamp = temperature damping parameter (time units)
+ <I>iso</I> or <I>aniso</I> or <I>tri</I> values = Pstart Pstop Pdamp
+ Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
+ Pdamp = pressure damping parameter (time units)
+ <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> values = Pstart Pstop Pdamp
+ Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
+ Pdamp = stress damping parameter (time units)
+ <I>couple</I> = <I>none</I> or <I>xyz</I> or <I>xy</I> or <I>yz</I> or <I>xz</I>
+ <I>tchain</I> value = length of thermostat chain (1 = single thermostat)
+ <I>pchain</I> values = length of thermostat chain on barostat (0 = no thermostat)
+ <I>mtk</I> value = <I>yes</I> or <I>no</I> = add in MTK adjustment term or not
+ <I>tloop</I> value = number of sub-cycles to perform on thermostat
+ <I>ploop</I> value = number of sub-cycles to perform on barostat thermostat
+ <I>nreset</I> value = reset reference cell every this many timesteps
+ <I>drag</I> value = drag factor added to barostat/thermostat (0.0 = no drag)
+ <I>dilate</I> value = <I>all</I> or <I>partial</I>
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nvt/eff temp 300.0 300.0 0.1
+fix 1 part npt/eff temp 300.0 300.0 0.1 iso 0.0 0.0 1.0
+fix 2 part npt/eff temp 300.0 300.0 0.1 tri 5.0 5.0 1.0
+fix 2 ice nph/eff x 1.0 1.0 0.5 y 2.0 2.0 0.5 z 3.0 3.0 0.5 yz 0.1 0.1 0.5 xz 0.2 0.2 0.5 xy 0.3 0.3 0.5 nreset 1000
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>These commands perform time integration on Nose-Hoover style
+non-Hamiltonian equations of motion for nuclei and electrons in the
+group for the <A HREF = "pair_eff.html">electron force field</A> model. The fixes
+are designed to generate positions and velocities sampled from the
+canonical (nvt), isothermal-isobaric (npt), and isenthalpic (nph)
+ensembles. This is achieved by adding some dynamic variables which
+are coupled to the particle velocities (thermostatting) and simulation
+domain dimensions (barostatting). In addition to basic thermostatting
+and barostatting, these fixes can also create a chain of thermostats
+coupled to the particle thermostat, and another chain of thermostats
+coupled to the barostat variables. The barostat can be coupled to the
+overall box volume, or to individual dimensions, including the <I>xy</I>,
+<I>xz</I> and <I>yz</I> tilt dimensions. The external pressure of the barostat
+can be specified as either a scalar pressure (isobaric ensemble) or as
+components of a symmetric stress tensor (constant stress ensemble).
+When used correctly, the time-averaged temperature and stress tensor
+of the particles will match the target values specified by
+Tstart/Tstop and Pstart/Pstop.
+</P>
+<P>The operation of these fixes is exactly like that described by the
+<A HREF = "fix_nh.html">fix nvt, npt, and nph</A> commands, except that the radius
+and radial velocity of electrons are also updated. Likewise the
+temperature and pressure calculated by the fix, using the computes it
+creates (as discussed in the <A HREF = "fix_nh.html">fix nvt, npt, and nph</A>
+doc page), are performed with computes that include the eFF contribution
+to the temperature or kinetic energy from the electron radial velocity.
+</P>
+<P>IMPORTANT NOTE: there are two different pressures that can be reported
+for eFF when defining the pair_style (see <A HREF = "pair_eff_cut.html">pair
+eff/cut</A> to understand these settings), one
+(default) that considers electrons do not contribute radial virial
+components (i.e. electrons treated as incompressible 'rigid' spheres)
+and one that does. The radial electronic contributions to the virials
+are only tallied if the flexible pressure option is set, and this will
+affect both global and per-atom quantities. In principle, the true
+pressure of a system is somewhere in between the rigid and the
+flexible eFF pressures, but, for most cases, the difference between
+these two pressures will not be significant over long-term averaged
+runs (i.e. even though the energy partitioning changes, the total
+energy remains similar).
+</P>
+<P>IMPORTANT NOTE: currently, there is no available option for the user
+to set or create temperature distributions that include the radial
+electronic degrees of freedom with the <A HREF = "velocity.html">velocity</A>
+command, so the the user must allow for these degrees of freedom to
+equilibrate (i.e. equi-partitioning of energy) through time
+integration.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>See the doc page for the <A HREF = "fix_nh.html">fix nvt, npt, and nph</A> commands
+for details.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Other restriction discussed on the doc page for the <A HREF = "fix_nh.html">fix nvt, npt, and
+nph</A> commands also apply.
+</P>
+<P>IMPORTANT NOTE: The temperature for systems (regions or groups) with
+only electrons and no nuclei is 0.0 (i.e. not defined) in the current
+temperature calculations, a practical example would be a uniform
+electron gas or a very hot plasma, where electrons remain delocalized
+from the nuclei. This is because, even though electron virials are
+included in the temperature calculation, these are averaged over the
+nuclear degrees of freedom only. In such cases a corrective term must
+be added to the pressure to get the correct kinetic contribution.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_nh.html">fix nph</A>, <A HREF = "fix_nh.html">fix npt</A>,
+<A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "run_style.html">run_style</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop =
+ploop = 1, nreset = 0, drag = 0.0, dilate = all, and couple = none.
+</P>
+<HR>
+
+<A NAME = "Martyna"></A>
+
+<P><B>(Martyna)</B> Martyna, Tobias and Klein, J Chem Phys, 101, 4177 (1994).
+</P>
+<A NAME = "Parrinello"></A>
+
+<P><B>(Parrinello)</B> Parrinello and Rahman, J Appl Phys, 52, 7182 (1981).
+</P>
+<A NAME = "Tuckerman"></A>
+
+<P><B>(Tuckerman)</B> Tuckerman, Alejandre, Lopez-Rendon, Jochim, and
+Martyna, J Phys A: Math Gen, 39, 5629 (2006).
+</P>
+<A NAME = "Shinoda"></A>
+
+<P><B>(Shinoda)</B> Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).
+</P>
+</HTML>
diff --git a/doc/fix_nh_eff.txt b/doc/fix_nh_eff.txt
new file mode 100644
index 000000000..3d7a261e7
--- /dev/null
+++ b/doc/fix_nh_eff.txt
@@ -0,0 +1,144 @@
+"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
+
+fix nvt/eff command :h3
+fix npt/eff command :h3
+fix nph/eff command :h3
+
+[Syntax:]
+
+fix ID group-ID style_name keyword value ... :pre
+
+ID, group-ID are documented in "fix"_fix.html command :ulb,l
+style_name = {nvt/eff} or {npt/eff} or {nph/eff} :l
+one or more keyword value pairs may be appended
+keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {yz} or {xz} or {couple} or {tchain} or {pchain} or {mtk} or {tloop} or {ploop} or {nreset} or {drag} or {dilate}
+ {temp} values = Tstart Tstop Tdamp
+ Tstart,Tstop = external temperature at start/end of run
+ Tdamp = temperature damping parameter (time units)
+ {iso} or {aniso} or {tri} values = Pstart Pstop Pdamp
+ Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
+ Pdamp = pressure damping parameter (time units)
+ {x} or {y} or {z} or {xy} or {yz} or {xz} values = Pstart Pstop Pdamp
+ Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
+ Pdamp = stress damping parameter (time units)
+ {couple} = {none} or {xyz} or {xy} or {yz} or {xz}
+ {tchain} value = length of thermostat chain (1 = single thermostat)
+ {pchain} values = length of thermostat chain on barostat (0 = no thermostat)
+ {mtk} value = {yes} or {no} = add in MTK adjustment term or not
+ {tloop} value = number of sub-cycles to perform on thermostat
+ {ploop} value = number of sub-cycles to perform on barostat thermostat
+ {nreset} value = reset reference cell every this many timesteps
+ {drag} value = drag factor added to barostat/thermostat (0.0 = no drag)
+ {dilate} value = {all} or {partial} :pre
+:ule
+
+[Examples:]
+
+fix 1 all nvt/eff temp 300.0 300.0 0.1
+fix 1 part npt/eff temp 300.0 300.0 0.1 iso 0.0 0.0 1.0
+fix 2 part npt/eff temp 300.0 300.0 0.1 tri 5.0 5.0 1.0
+fix 2 ice nph/eff x 1.0 1.0 0.5 y 2.0 2.0 0.5 z 3.0 3.0 0.5 yz 0.1 0.1 0.5 xz 0.2 0.2 0.5 xy 0.3 0.3 0.5 nreset 1000 :pre
+
+[Description:]
+
+These commands perform time integration on Nose-Hoover style
+non-Hamiltonian equations of motion for nuclei and electrons in the
+group for the "electron force field"_pair_eff.html model. The fixes
+are designed to generate positions and velocities sampled from the
+canonical (nvt), isothermal-isobaric (npt), and isenthalpic (nph)
+ensembles. This is achieved by adding some dynamic variables which
+are coupled to the particle velocities (thermostatting) and simulation
+domain dimensions (barostatting). In addition to basic thermostatting
+and barostatting, these fixes can also create a chain of thermostats
+coupled to the particle thermostat, and another chain of thermostats
+coupled to the barostat variables. The barostat can be coupled to the
+overall box volume, or to individual dimensions, including the {xy},
+{xz} and {yz} tilt dimensions. The external pressure of the barostat
+can be specified as either a scalar pressure (isobaric ensemble) or as
+components of a symmetric stress tensor (constant stress ensemble).
+When used correctly, the time-averaged temperature and stress tensor
+of the particles will match the target values specified by
+Tstart/Tstop and Pstart/Pstop.
+
+The operation of these fixes is exactly like that described by the
+"fix nvt, npt, and nph"_fix_nh.html commands, except that the radius
+and radial velocity of electrons are also updated. Likewise the
+temperature and pressure calculated by the fix, using the computes it
+creates (as discussed in the "fix nvt, npt, and nph"_fix_nh.html
+doc page), are performed with computes that include the eFF contribution
+to the temperature or kinetic energy from the electron radial velocity.
+
+IMPORTANT NOTE: there are two different pressures that can be reported
+for eFF when defining the pair_style (see "pair
+eff/cut"_pair_eff_cut.html to understand these settings), one
+(default) that considers electrons do not contribute radial virial
+components (i.e. electrons treated as incompressible 'rigid' spheres)
+and one that does. The radial electronic contributions to the virials
+are only tallied if the flexible pressure option is set, and this will
+affect both global and per-atom quantities. In principle, the true
+pressure of a system is somewhere in between the rigid and the
+flexible eFF pressures, but, for most cases, the difference between
+these two pressures will not be significant over long-term averaged
+runs (i.e. even though the energy partitioning changes, the total
+energy remains similar).
+
+IMPORTANT NOTE: currently, there is no available option for the user
+to set or create temperature distributions that include the radial
+electronic degrees of freedom with the "velocity"_velocity.html
+command, so the the user must allow for these degrees of freedom to
+equilibrate (i.e. equi-partitioning of energy) through time
+integration.
+
+[Restart, fix_modify, output, run start/stop, minimize info:]
+
+See the doc page for the "fix nvt, npt, and nph"_fix_nh.html commands
+for details.
+
+[Restrictions:]
+
+This fix is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the "Making
+LAMMPS"_Section_start.html#2_3 section for more info.
+
+Other restriction discussed on the doc page for the "fix nvt, npt, and
+nph"_fix_nh.html commands also apply.
+
+IMPORTANT NOTE: The temperature for systems (regions or groups) with
+only electrons and no nuclei is 0.0 (i.e. not defined) in the current
+temperature calculations, a practical example would be a uniform
+electron gas or a very hot plasma, where electrons remain delocalized
+from the nuclei. This is because, even though electron virials are
+included in the temperature calculation, these are averaged over the
+nuclear degrees of freedom only. In such cases a corrective term must
+be added to the pressure to get the correct kinetic contribution.
+
+[Related commands:]
+
+"fix nvt"_fix_nh.html, "fix nph"_fix_nh.html, "fix npt"_fix_nh.html,
+"fix_modify"_fix_modify.html, "run_style"_run_style.html
+
+[Default:]
+
+The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop =
+ploop = 1, nreset = 0, drag = 0.0, dilate = all, and couple = none.
+
+:line
+
+:link(Martyna)
+[(Martyna)] Martyna, Tobias and Klein, J Chem Phys, 101, 4177 (1994).
+
+:link(Parrinello)
+[(Parrinello)] Parrinello and Rahman, J Appl Phys, 52, 7182 (1981).
+
+:link(Tuckerman)
+[(Tuckerman)] Tuckerman, Alejandre, Lopez-Rendon, Jochim, and
+Martyna, J Phys A: Math Gen, 39, 5629 (2006).
+
+:link(Shinoda)
+[(Shinoda)] Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).
diff --git a/doc/fix_nve_eff.html b/doc/fix_nve_eff.html
new file mode 100644
index 000000000..28a9a3201
--- /dev/null
+++ b/doc/fix_nve_eff.html
@@ -0,0 +1,59 @@
+<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>fix nve/eff command
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nve/eff
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nve/eff = style name of this fix command
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nve/eff
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NVE integration to update position and velocity for
+nuclei and electrons in the group for the <A HREF = "pair_eff.html">electron force
+field</A> model. V is volume; E is energy. This creates a
+system trajectory consistent with the microcanonical ensemble.
+</P>
+<P>The operation of this fix is exactly like that described by the <A HREF = "fix_nve.html">fix
+nve</A> command, except that the radius and radial velocity
+of electrons are also updated.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix. No global or per-atom quantities are stored
+by this fix for access by various <A HREF = "Section_howto.html#4_15">output
+commands</A>. No parameter of this fix can be
+used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh_eff.html">fix nvt/eff</A>, <A HREF = "fix_nh_eff.html">fix
+npt/eff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_nve_eff.txt b/doc/fix_nve_eff.txt
new file mode 100644
index 000000000..33f257c98
--- /dev/null
+++ b/doc/fix_nve_eff.txt
@@ -0,0 +1,54 @@
+"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
+
+fix nve/eff command :h3
+
+[Syntax:]
+
+fix ID group-ID nve/eff :pre
+
+ID, group-ID are documented in "fix"_fix.html command
+nve/eff = style name of this fix command :ul
+
+[Examples:]
+
+fix 1 all nve/eff :pre
+
+[Description:]
+
+Perform constant NVE integration to update position and velocity for
+nuclei and electrons in the group for the "electron force
+field"_pair_eff.html model. V is volume; E is energy. This creates a
+system trajectory consistent with the microcanonical ensemble.
+
+The operation of this fix is exactly like that described by the "fix
+nve"_fix_nve.html command, except that the radius and radial velocity
+of electrons are also updated.
+
+[Restart, fix_modify, output, run start/stop, minimize info:]
+
+No information about this fix is written to "binary restart
+files"_restart.html. None of the "fix_modify"_fix_modify.html options
+are relevant to this fix. No global or per-atom quantities are stored
+by this fix for access by various "output
+commands"_Section_howto.html#4_15. No parameter of this fix can be
+used with the {start/stop} keywords of the "run"_run.html command.
+This fix is not invoked during "energy minimization"_minimize.html.
+
+[Restrictions:]
+
+This fix is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the "Making
+LAMMPS"_Section_start.html#2_3 section for more info.
+
+[Related commands:]
+
+"fix nve"_fix_nve.html, "fix nvt/eff"_fix_nh_eff.html, "fix
+npt/eff"_fix_nh_eff.html
+
+[Default:] none
diff --git a/doc/fix_nvt_sllod.html b/doc/fix_nvt_sllod.html
index 37caf2c22..5ed79ead8 100644
--- a/doc/fix_nvt_sllod.html
+++ b/doc/fix_nvt_sllod.html
@@ -1,150 +1,153 @@
<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>fix nvt/sllod command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>fix ID group-ID nvt/sllod keyword value ...
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>nvt/sllod = style name of this fix command
<LI>additional thermostat related keyword/value pairs from the <A HREF = "fix_nh.html">fix nvt</A> command can be appended
</UL>
<P><B>Examples:</B>
</P>
<PRE>fix 1 all nvt/sllod temp 300.0 300.0 100.0
fix 1 all nvt/sllod temp 300.0 300.0 100.0 drag 0.2
</PRE>
<P><B>Description:</B>
</P>
<P>Perform constant NVT integration to update positions and velocities
each timestep for atoms in the group using a Nose/Hoover temperature
thermostat. V is volume; T is temperature. This creates a system
trajectory consistent with the canonical ensemble.
</P>
<P>This thermostat is used for a simulation box that is changing size
and/or shape, for example in a non-equilibrium MD (NEMD) simulation.
The size/shape change is induced by use of the <A HREF = "fix_deform.html">fix
deform</A> command, so each point in the simulation box
can be thought of as having a "streaming" velocity. This
position-dependent streaming velocity is subtracted from each atom's
actual velocity to yield a thermal velocity which is used for
temperature computation and thermostatting. For example, if the box
is being sheared in x, relative to y, then points at the bottom of the
box (low y) have a small x velocity, while points at the top of the
box (hi y) have a large x velocity. These velocities do not
contribute to the thermal "temperature" of the atom.
</P>
<P>IMPORTANT NOTE: <A HREF = "fix_deform.html">Fix deform</A> has an option for
remapping either atom coordinates or velocities to the changing
simulation box. To use fix nvt/sllod, fix deform should NOT remap
atom positions, because fix nvt/sllod adjusts the atom positions and
velocities to create a velocity profile that matches the changing box
size/shape. Fix deform SHOULD remap atom velocities when atoms cross
periodic boundaries since that is consistent with maintaining the
velocity profile created by fix nvt/sllod. LAMMPS will give an
error if this setting is not consistent.
</P>
<P>The SLLOD equations of motion coupled to a Nose/Hoover thermostat are
discussed in <A HREF = "#Tuckerman">(Tuckerman)</A> (eqs 4 and 5), which is what is
implemented in LAMMPS in a velocity Verlet formulation.
</P>
<P>Additional parameters affecting the thermostat are specified by
keywords and values documented with the <A HREF = "fix_nh.html">fix nvt</A>
command. See, for example, discussion of the <I>temp</I> and <I>drag</I>
keywords.
</P>
<P>This fix computes a temperature each timestep. To do this, the fix
creates its own compute of style "temp/deform", as if this command had
been issued:
</P>
<PRE>compute fix-ID_temp group-ID temp/deform
</PRE>
<P>See the <A HREF = "compute_temp_deform.html">compute temp/deform</A> command for
details. Note that the ID of the new compute is the fix-ID +
underscore + "temp", and the group for the new compute is the same as
the fix group.
</P>
<P>Note that this is NOT the compute used by thermodynamic output (see
the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>.
This means you can change the attributes of this fix's temperature
(e.g. its degrees-of-freedom) via the
<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
custom</A> command using the appropriate compute-ID.
It also means that changing attributes of <I>thermo_temp</I> will have no
effect on this fix.
</P>
<P>Like other fixes that perform thermostatting, this fix can be used
with <A HREF = "compute.html">compute commands</A> that calculate a temperature
after removing a "bias" from the atom velocities. E.g. removing the
center-of-mass velocity from a group of atoms or only calculating
temperature on the x-component of velocity or only calculating
temperature for atoms in a geometric region. This is not done by
default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command is used
to assign a temperature compute to this fix that includes such a bias
term. See the doc pages for individual <A HREF = "compute.html">compute
commands</A> to determine which ones include a bias. In
this case, the thermostat works in the following manner: the current
temperature is calculated taking the bias into account, bias is
removed from each atom, thermostatting is performed on the remaining
thermal degrees of freedom, and the bias is added back in.
</P>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
</P>
<P>This fix writes the state of the Nose/Hoover thermostat to <A HREF = "restart.html">binary
restart files</A>. See the <A HREF = "read_restart.html">read_restart</A>
command for info on how to re-specify a fix in an input script that
reads a restart file, so that the operation of the fix continues in an
uninterrupted fashion.
</P>
<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
fix. You can use it to assign a <A HREF = "compute.html">compute</A> you have
defined to this fix which will be used in its thermostatting
procedure.
</P>
<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
fix to add the energy change induced by Nose/Hoover thermostatting to
the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
output</A>.
</P>
<P>This fix computes the same global scalar and global vector of
quantities as does the <A HREF = "fix_nh.html">fix nvt</A> command.
</P>
<P>This fix can ramp its target temperature over multiple runs, using the
<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the
<A HREF = "run.html">run</A> command for details of how to do this.
</P>
<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
</P>
<P><B>Restrictions:</B>
</P>
-<P>This fix works best without Nose-Hoover chain thermostats i.e. using tchain = 1.
-Setting tchain to larger values can result in poor equilibration.
+<P>This fix works best without Nose-Hoover chain thermostats, i.e. using
+tchain = 1. Setting tchain to larger values can result in poor
+equilibration.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
temp/rescale</A>, <A HREF = "fix_langevin.html">fix langevin</A>,
<A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "compute_temp_deform.html">compute
temp/deform</A>
</P>
-<P><B>Default:</B> Same as <A HREF = "fix_nh.html">fix nvt</A>, except tchain = 1.
+<P><B>Default:</B>
+</P>
+<P>Same as <A HREF = "fix_nh.html">fix nvt</A>, except tchain = 1.
</P>
<HR>
<A NAME = "Tuckerman"></A>
<P><B>(Tuckerman)</B> Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
106, 5615 (1997).
</P>
</HTML>
diff --git a/doc/fix_nvt_sllod.txt b/doc/fix_nvt_sllod.txt
index ffcece3b3..d83eb37f5 100644
--- a/doc/fix_nvt_sllod.txt
+++ b/doc/fix_nvt_sllod.txt
@@ -1,144 +1,147 @@
"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
fix nvt/sllod command :h3
[Syntax:]
fix ID group-ID nvt/sllod keyword value ... :pre
ID, group-ID are documented in "fix"_fix.html command
nvt/sllod = style name of this fix command
additional thermostat related keyword/value pairs from the "fix nvt"_fix_nh.html command can be appended :ul
[Examples:]
fix 1 all nvt/sllod temp 300.0 300.0 100.0
fix 1 all nvt/sllod temp 300.0 300.0 100.0 drag 0.2 :pre
[Description:]
Perform constant NVT integration to update positions and velocities
each timestep for atoms in the group using a Nose/Hoover temperature
thermostat. V is volume; T is temperature. This creates a system
trajectory consistent with the canonical ensemble.
This thermostat is used for a simulation box that is changing size
and/or shape, for example in a non-equilibrium MD (NEMD) simulation.
The size/shape change is induced by use of the "fix
deform"_fix_deform.html command, so each point in the simulation box
can be thought of as having a "streaming" velocity. This
position-dependent streaming velocity is subtracted from each atom's
actual velocity to yield a thermal velocity which is used for
temperature computation and thermostatting. For example, if the box
is being sheared in x, relative to y, then points at the bottom of the
box (low y) have a small x velocity, while points at the top of the
box (hi y) have a large x velocity. These velocities do not
contribute to the thermal "temperature" of the atom.
IMPORTANT NOTE: "Fix deform"_fix_deform.html has an option for
remapping either atom coordinates or velocities to the changing
simulation box. To use fix nvt/sllod, fix deform should NOT remap
atom positions, because fix nvt/sllod adjusts the atom positions and
velocities to create a velocity profile that matches the changing box
size/shape. Fix deform SHOULD remap atom velocities when atoms cross
periodic boundaries since that is consistent with maintaining the
velocity profile created by fix nvt/sllod. LAMMPS will give an
error if this setting is not consistent.
The SLLOD equations of motion coupled to a Nose/Hoover thermostat are
discussed in "(Tuckerman)"_#Tuckerman (eqs 4 and 5), which is what is
implemented in LAMMPS in a velocity Verlet formulation.
Additional parameters affecting the thermostat are specified by
keywords and values documented with the "fix nvt"_fix_nh.html
command. See, for example, discussion of the {temp} and {drag}
keywords.
This fix computes a temperature each timestep. To do this, the fix
creates its own compute of style "temp/deform", as if this command had
been issued:
compute fix-ID_temp group-ID temp/deform :pre
See the "compute temp/deform"_compute_temp_deform.html command for
details. Note that the ID of the new compute is the fix-ID +
underscore + "temp", and the group for the new compute is the same as
the fix group.
Note that this is NOT the compute used by thermodynamic output (see
the "thermo_style"_thermo_style.html command) with ID = {thermo_temp}.
This means you can change the attributes of this fix's temperature
(e.g. its degrees-of-freedom) via the
"compute_modify"_compute_modify.html command or print this temperature
during thermodynamic output via the "thermo_style
custom"_thermo_style.html command using the appropriate compute-ID.
It also means that changing attributes of {thermo_temp} will have no
effect on this fix.
Like other fixes that perform thermostatting, this fix can be used
with "compute commands"_compute.html that calculate a temperature
after removing a "bias" from the atom velocities. E.g. removing the
center-of-mass velocity from a group of atoms or only calculating
temperature on the x-component of velocity or only calculating
temperature for atoms in a geometric region. This is not done by
default, but only if the "fix_modify"_fix_modify.html command is used
to assign a temperature compute to this fix that includes such a bias
term. See the doc pages for individual "compute
commands"_compute.html to determine which ones include a bias. In
this case, the thermostat works in the following manner: the current
temperature is calculated taking the bias into account, bias is
removed from each atom, thermostatting is performed on the remaining
thermal degrees of freedom, and the bias is added back in.
[Restart, fix_modify, output, run start/stop, minimize info:]
This fix writes the state of the Nose/Hoover thermostat to "binary
restart files"_restart.html. See the "read_restart"_read_restart.html
command for info on how to re-specify a fix in an input script that
reads a restart file, so that the operation of the fix continues in an
uninterrupted fashion.
The "fix_modify"_fix_modify.html {temp} option is supported by this
fix. You can use it to assign a "compute"_compute.html you have
defined to this fix which will be used in its thermostatting
procedure.
The "fix_modify"_fix_modify.html {energy} option is supported by this
fix to add the energy change induced by Nose/Hoover thermostatting to
the system's potential energy as part of "thermodynamic
output"_thermo_style.html.
This fix computes the same global scalar and global vector of
quantities as does the "fix nvt"_fix_nh.html command.
This fix can ramp its target temperature over multiple runs, using the
{start} and {stop} keywords of the "run"_run.html command. See the
"run"_run.html command for details of how to do this.
This fix is not invoked during "energy minimization"_minimize.html.
[Restrictions:]
-This fix works best without Nose-Hoover chain thermostats i.e. using tchain = 1.
-Setting tchain to larger values can result in poor equilibration.
+This fix works best without Nose-Hoover chain thermostats, i.e. using
+tchain = 1. Setting tchain to larger values can result in poor
+equilibration.
[Related commands:]
"fix nve"_fix_nve.html, "fix nvt"_fix_nh.html, "fix
temp/rescale"_fix_temp_rescale.html, "fix langevin"_fix_langevin.html,
"fix_modify"_fix_modify.html, "compute
temp/deform"_compute_temp_deform.html
-[Default:] Same as "fix nvt"_fix_nh.html, except tchain = 1.
+[Default:]
+
+Same as "fix nvt"_fix_nh.html, except tchain = 1.
:line
:link(Tuckerman)
[(Tuckerman)] Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
106, 5615 (1997).
diff --git a/doc/fix_nvt_sllod_eff.html b/doc/fix_nvt_sllod_eff.html
new file mode 100644
index 000000000..e1fdf0c04
--- /dev/null
+++ b/doc/fix_nvt_sllod_eff.html
@@ -0,0 +1,100 @@
+<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>fix nvt/sllod/eff command
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nvt/sllod/eff keyword value ...
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nvt/sllod/eff = style name of this fix command
+<LI>additional thermostat related keyword/value pairs from the <A HREF = "fix_nh_eff.html">fix nvt/eff</A> command can be appended
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1
+fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1 drag 0.2
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NVT integration to update positions and velocities
+each timestep for nuclei and electrons in the group for the <A HREF = "pair_eff.html">electron
+force field</A> model, using a Nose/Hoover temperature
+thermostat. V is volume; T is temperature. This creates a system
+trajectory consistent with the canonical ensemble.
+</P>
+<P>The operation of this fix is exactly like that described by the <A HREF = "fix_nvt_sllod.html">fix
+nvt/sllod</A> command, except that the radius and
+radial velocity of electrons are also updated and thermostatted.
+Likewise the temperature calculated by the fix, using the compute it
+creates (as discussed in the <A HREF = "fix_nh.html">fix nvt, npt, and nph</A> doc
+page), is performed with a <A HREF = "compute_temp_deform_eff.html">compute
+temp/deform/eff</A> commmand that includes
+the eFF contribution to the temperature from the electron radial
+velocity.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the state of the Nose/Hoover thermostat to <A HREF = "restart.html">binary
+restart files</A>. See the <A HREF = "read_restart.html">read_restart</A>
+command for info on how to re-specify a fix in an input script that
+reads a restart file, so that the operation of the fix continues in an
+uninterrupted fashion.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
+fix. You can use it to assign a <A HREF = "compute.html">compute</A> you have
+defined to this fix which will be used in its thermostatting
+procedure.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+fix to add the energy change induced by Nose/Hoover thermostatting to
+the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.
+</P>
+<P>This fix computes the same global scalar and global vector of
+quantities as does the <A HREF = "fix_nh_eff.html">fix nvt/eff</A> command.
+</P>
+<P>This fix can ramp its target temperature over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This fix works best without Nose-Hoover chain thermostats, i.e. using
+tchain = 1. Setting tchain to larger values can result in poor
+equilibration.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve_eff.html">fix nve/eff</A>, <A HREF = "fix_nh_eff.html">fix nvt/eff</A>, <A HREF = "fix_langevin_eff.html">fix
+langevin/eff</A>, <A HREF = "fix_nvt_sllod.html">fix
+nvt/sllod</A>, <A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "compute_temp_deform_eff.html">compute
+temp/deform/eff</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>Same as <A HREF = "fix_nh_eff.html">fix nvt/eff</A>, except tchain = 1.
+</P>
+<HR>
+
+<A NAME = "Tuckerman"></A>
+
+<P><B>(Tuckerman)</B> Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
+106, 5615 (1997).
+</P>
+</HTML>
diff --git a/doc/fix_nvt_sllod_eff.txt b/doc/fix_nvt_sllod_eff.txt
new file mode 100644
index 000000000..697640a5b
--- /dev/null
+++ b/doc/fix_nvt_sllod_eff.txt
@@ -0,0 +1,94 @@
+"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
+
+fix nvt/sllod/eff command :h3
+
+[Syntax:]
+
+fix ID group-ID nvt/sllod/eff keyword value ... :pre
+
+ID, group-ID are documented in "fix"_fix.html command
+nvt/sllod/eff = style name of this fix command
+additional thermostat related keyword/value pairs from the "fix nvt/eff"_fix_nh_eff.html command can be appended :ul
+
+[Examples:]
+
+fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1
+fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1 drag 0.2 :pre
+
+[Description:]
+
+Perform constant NVT integration to update positions and velocities
+each timestep for nuclei and electrons in the group for the "electron
+force field"_pair_eff.html model, using a Nose/Hoover temperature
+thermostat. V is volume; T is temperature. This creates a system
+trajectory consistent with the canonical ensemble.
+
+The operation of this fix is exactly like that described by the "fix
+nvt/sllod"_fix_nvt_sllod.html command, except that the radius and
+radial velocity of electrons are also updated and thermostatted.
+Likewise the temperature calculated by the fix, using the compute it
+creates (as discussed in the "fix nvt, npt, and nph"_fix_nh.html doc
+page), is performed with a "compute
+temp/deform/eff"_compute_temp_deform_eff.html commmand that includes
+the eFF contribution to the temperature from the electron radial
+velocity.
+
+[Restart, fix_modify, output, run start/stop, minimize info:]
+
+This fix writes the state of the Nose/Hoover thermostat to "binary
+restart files"_restart.html. See the "read_restart"_read_restart.html
+command for info on how to re-specify a fix in an input script that
+reads a restart file, so that the operation of the fix continues in an
+uninterrupted fashion.
+
+The "fix_modify"_fix_modify.html {temp} option is supported by this
+fix. You can use it to assign a "compute"_compute.html you have
+defined to this fix which will be used in its thermostatting
+procedure.
+
+The "fix_modify"_fix_modify.html {energy} option is supported by this
+fix to add the energy change induced by Nose/Hoover thermostatting to
+the system's potential energy as part of "thermodynamic
+output"_thermo_style.html.
+
+This fix computes the same global scalar and global vector of
+quantities as does the "fix nvt/eff"_fix_nh_eff.html command.
+
+This fix can ramp its target temperature over multiple runs, using the
+{start} and {stop} keywords of the "run"_run.html command. See the
+"run"_run.html command for details of how to do this.
+
+This fix is not invoked during "energy minimization"_minimize.html.
+
+[Restrictions:]
+
+This fix is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the "Making
+LAMMPS"_Section_start.html#2_3 section for more info.
+
+This fix works best without Nose-Hoover chain thermostats, i.e. using
+tchain = 1. Setting tchain to larger values can result in poor
+equilibration.
+
+[Related commands:]
+
+"fix nve/eff"_fix_nve_eff.html, "fix nvt/eff"_fix_nh_eff.html, "fix
+langevin/eff"_fix_langevin_eff.html, "fix
+nvt/sllod"_fix_nvt_sllod.html, "fix_modify"_fix_modify.html, "compute
+temp/deform/eff"_compute_temp_deform_eff.html
+
+[Default:]
+
+Same as "fix nvt/eff"_fix_nh_eff.html, except tchain = 1.
+
+:line
+
+:link(Tuckerman)
+[(Tuckerman)] Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
+106, 5615 (1997).
diff --git a/doc/fix_temp_rescale_eff.html b/doc/fix_temp_rescale_eff.html
new file mode 100644
index 000000000..2eefe238f
--- /dev/null
+++ b/doc/fix_temp_rescale_eff.html
@@ -0,0 +1,81 @@
+<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>fix temp/rescale/eff command
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID temp/rescale/eff N Tstart Tstop window fraction
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>temp/rescale/eff = style name of this fix command
+<LI>N = perform rescaling every N steps
+<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units)
+<LI>window = only rescale if temperature is outside this window (temperature units)
+<LI>fraction = rescale to target temperature by this fraction
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 3 flow temp/rescale/eff 10 1.0 100.0 0.02 1.0
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Reset the temperature of a group of nuclei and electrons in the
+<A HREF = "pair_eff.html">electron force field</A> model by explicitly rescaling
+their velocities.
+</P>
+<P>The operation of this fix is exactly like that described by the <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A> command, except that the rescaling
+is also applied to the radial electron velocity for electron
+particles.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
+fix. You can use it to assign a temperature <A HREF = "compute.html">compute</A>
+you have defined to this fix which will be used in its thermostatting
+procedure, as described above. For consistency, the group used by
+this fix and by the compute should be the same.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+fix to add the energy change implied by a velocity rescaling to the
+system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#4_15">output commands</A>. The scalar is the
+cummulative energy change due to this fix. The scalar value
+calculated by this fix is "extensive".
+</P>
+<P>This fix can ramp its target temperature over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_langevin_eff.html">fix langevin/eff</A>, <A HREF = "fix_nh_eff.html">fix
+nvt/eff</A>, <A HREF = "fix_modify.html">fix_modify</A>,
+<A HREF = "fix_temp_rescale.html">fix_temp_rescale</A>,
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_temp_rescale_eff.txt b/doc/fix_temp_rescale_eff.txt
new file mode 100644
index 000000000..eef42ce23
--- /dev/null
+++ b/doc/fix_temp_rescale_eff.txt
@@ -0,0 +1,76 @@
+"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
+
+fix temp/rescale/eff command :h3
+
+[Syntax:]
+
+fix ID group-ID temp/rescale/eff N Tstart Tstop window fraction :pre
+
+ID, group-ID are documented in "fix"_fix.html command
+temp/rescale/eff = style name of this fix command
+N = perform rescaling every N steps
+Tstart,Tstop = desired temperature at start/end of run (temperature units)
+window = only rescale if temperature is outside this window (temperature units)
+fraction = rescale to target temperature by this fraction :ul
+
+[Examples:]
+
+fix 3 flow temp/rescale/eff 10 1.0 100.0 0.02 1.0 :pre
+
+[Description:]
+
+Reset the temperature of a group of nuclei and electrons in the
+"electron force field"_pair_eff.html model by explicitly rescaling
+their velocities.
+
+The operation of this fix is exactly like that described by the "fix
+temp/rescale"_fix_temp_rescale.html command, except that the rescaling
+is also applied to the radial electron velocity for electron
+particles.
+
+[Restart, fix_modify, output, run start/stop, minimize info:]
+
+No information about this fix is written to "binary restart
+files"_restart.html.
+
+The "fix_modify"_fix_modify.html {temp} option is supported by this
+fix. You can use it to assign a temperature "compute"_compute.html
+you have defined to this fix which will be used in its thermostatting
+procedure, as described above. For consistency, the group used by
+this fix and by the compute should be the same.
+
+The "fix_modify"_fix_modify.html {energy} option is supported by this
+fix to add the energy change implied by a velocity rescaling to the
+system's potential energy as part of "thermodynamic
+output"_thermo_style.html.
+
+This fix computes a global scalar which can be accessed by various
+"output commands"_Section_howto.html#4_15. The scalar is the
+cummulative energy change due to this fix. The scalar value
+calculated by this fix is "extensive".
+
+This fix can ramp its target temperature over multiple runs, using the
+{start} and {stop} keywords of the "run"_run.html command. See the
+"run"_run.html command for details of how to do this.
+
+This fix is not invoked during "energy minimization"_minimize.html.
+
+[Restrictions:]
+
+This fix is part of the "user-eff" package. It is only enabled if
+LAMMPS was built with that package. See the "Making
+LAMMPS"_Section_start.html#2_3 section for more info.
+
+[Related commands:]
+
+"fix langevin/eff"_fix_langevin_eff.html, "fix
+nvt/eff"_fix_nh_eff.html, "fix_modify"_fix_modify.html,
+"fix_temp_rescale"_fix_temp_rescale.html,
+
+[Default:] none
diff --git a/doc/pair_comb.html b/doc/pair_comb.html
index f04cf9148..8fa475d09 100644
--- a/doc/pair_comb.html
+++ b/doc/pair_comb.html
@@ -1,232 +1,232 @@
<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 comb command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>pair_style comb
</PRE>
<P><B>Examples:</B>
</P>
<PRE>pair_style comb
pair_coeff * * ../potentials/ffield.comb Si
pair_coeff * * ../potentials/ffield.comb Hf Si O
</PRE>
<P><B>Description:</B>
</P>
<P>Style <I>comb</I> computes a variable charge COMB (Charge-Optimized
Many-Body) potential as described in <A HREF = "#COMB_1">(COMB_1)</A> and
<A HREF = "#COMB_2">(COMB_2)</A>. The energy E of a system of atoms
is given by
</P>
<CENTER><IMG SRC = "Eqs/pair_comb1.jpg">
</CENTER>
<P>where <I>E<sub>T</sub></I> is the total potential energy of the system,
<I>E<sup>S</sup><sub>i</sub></I> is the self-energy term of atom <I>i</I>,
<I>V<sub>ij</sub></I> is the interatomic potential between the <I>i</I>th and
<I>j</I>th atoms, <I>r<sub>ij</sub></I> is the distance of the atoms <I>i</I> and
<I>j</I>, and <I>q<sub>i</sub></I> and <I>q<sub>j</sub></I> are charges of the atoms,
and <I>E<sup>BB</sup><sub>i</sub></I> is the bond-bending term of atom <I>i</I>.
</P>
<P>The interatomic potential energy <I>V<sub>ij</sub></I> consists of four
components: two-body short-range repulsion,
<I>U<sup>R</sup><sub>ij</sub></I>, many-body short-range attraction,
<I>U<sup>A</sup><sub>ij</sub></I>, long-range Coulombic electrostatic
interaction, <I>U<sup>I</sup><sub>ij</sub></I>, and van der Waals energy,
<I>U<sup>V</sup><sub>ij</sub></I>, which are defined as:
</P>
<CENTER><IMG SRC = "Eqs/pair_comb2.jpg">
</CENTER>
<P>The short-range repulsion and attraction are based on the
<A HREF = "#Tersoff">Tersoff</A> potential (see the <A HREF = "pair_tersoff.html">pair_style
tersoff</A> command); thus for a zero-charge pure
element system with no van der Waals interaction, COMB potential
reduces to Tersoff potential.
</P>
<P>The COMB potential is a variable charge potential. The equilibrium
charge on each atom is calculated by the electronegativity
equalization (QEq) method. See <A HREF = "#Rick_and_Stuart">Rick_and_Stuart</A> for
furthur details). This is implemented by the <A HREF = "fix_qeq_comb.html">fix
qeq/comb</A> command, which should normally be
specified in the input script when running a model with the COMB
potential. The <A HREF = "fix_qeq_comb.html">fix qeq/comb</A> command has options
that determine how often charge equilibration is performed, its
convergence criterion, and which atoms are included in the
calculation.
</P>
<P>Only a single pair_coeff command is used with the <I>comb</I> style which
specifies the COMB potential file with parameters for all needed
elements. These are mapped to LAMMPS atom types by specifying N
additional arguments after the potential file in the pair_coeff
command, where N is the number of LAMMPS atom types. The provided
potential file <I>ffield.comb</I> contains all currently-available COMB
parameterizations: for Si, Cu, Hf, Ti, O, their oxides and Zr, Zn and
U metals.
</P>
<P>For example, if your LAMMPS simulation of a Si/SiO<sub>2</sub>/
HfO<sub>2</sub> interface has 4 atom types, and you want the 1st and
last to be Si, the 2nd to be Hf, and the 3rd to be O, and you would
use the following pair_coeff command:
</P>
<PRE>pair_coeff * * ../potentials/ffield.comb Si Hf O Si
</PRE>
<P>The first two arguments must be * * so as to span all LAMMPS atom
types. The first and last Si arguments map LAMMPS atom types 1 and 4
to the Si element in the <I>ffield.comb</I> file. The second Hf argument
maps LAMMPS atom type 2 to the Hf element, and the third O argument
maps LAMMPS atom type 3 to the O element in the potential file. If a
mapping value is specified as NULL, the mapping is not performed.
-This can be used when a <I>tersoff</I> potential is used as part of the
+This can be used when a <I>comb</I> potential is used as part of the
<I>hybrid</I> pair style. The NULL values are placeholders for atom types
that will be used with other potentials.
</P>
<P>The <I>ffield.comb</I> potential file is in the <I>potentials</I> directory of
the LAMMPS distribution. Lines that are not blank or comments
(starting with #) define parameters for a triplet of elements. The 49
parameters in a single entry correspond to coefficients in the formula
above:
</P>
<UL><LI>element 1 (the center atom in a 3-body interaction)
<LI>element 2 (the atom bonded to the center atom)
<LI>element 3 (the atom influencing the 1-2 bond in a bond-order sense)
<LI>m
<LI>c
<LI>d
<LI>h (cos_theta0 (can be a value -1 or 1))
<LI>n
<LI>beta
<LI>lambda21, lambda2 of element 1 (1/distance units)
<LI>lambda22, lambda2 of element 2 (1/distance units)
<LI>B of element 1 (energy units)
<LI>B of element 2 (energy units)
<LI>R (cutoff, distance units, 0.5*(r_outer + r_inner))
<LI>D (cutoff, distance units, R - r_inner)
<LI>lambda11, lambda1 of element 1 (1/distance units)
<LI>lambda12, lambda1 of element 2 (1/distance units)
<LI>A of element 1 (energy units)
<LI>A of element 2 (energy units)
<LI>K_LP_1 (energy units, 1st order Legendre polynomial coefficient)
<LI>K_LP_3 (energy units, 3rd order Legendre polynomial coefficient)
<LI>K_LP_6 (energy units, 6th order Legendre polynomial coefficient)
<LI>A123 (cos_theta, theta = equilibrium MOM or OMO bond angles)
<LI>Aconf (cos_theta, theta = equilibrium MOM or OMO bond-bending coefficient)
<LI>addrep (energy units, additional repulsion)
<LI>R_omiga_a (unit-less scaler for A)
<LI>R_omiga_b (unit-less scaler for B)
<LI>R_omiga_c (unit-less scaler for 0.5*(lambda21+lambda22))
<LI>R_omiga_d (unit-less scaler for 0.5*(lambda11+lambda12))
<LI>QL1 (charge units, lower charge limit for element 1)
<LI>QU1 (charge units, upper charge limit for element 1)
<LI>DL1 (distance units, ion radius of element 1 with charge QL1)
<LI>DU1 (distance units, ion radius of element 1 with charge QU1)
<LI>QL2 (charge units, lower charge limit for element 2)
<LI>QU2 (charge units, upper charge limit for element 2)
<LI>DL2 (distance units, ion radius of element 2 with charge QL2)
<LI>DU2 (distance units, ion radius of element 2 with charge QU2)
<LI>chi (energy units, self energy 1st power term)
<LI>dJ (energy units, self energy 2nd power term)
<LI>dK (energy units, self energy 3rd power term)
<LI>dL (energy units, self energy 4th power term)
<LI>dM (energy units, self energy 6th power term)
<LI>esm (distance units, orbital exponent)
<LI>cmn1 (self energy penalty, rho 1 of element 1)
<LI>cml1 (self energy penalty, rho 1 of element 2)
<LI>cmn2 (self energy penalty, rho 2 of element 1)
<LI>cmn2 (self energy penalty, rho 2 of element 2)
<LI>coulcut (long range Coulombic cutoff, distance units)
<LI>hfocor (coordination term)
</UL>
<P>The parameterization of COMB potentials start with a pure element
(e.g. Si, Cu) then extend to its oxide and polymorphs
(e.g. SiO<sub>2</sub>, Cu<sub>2</sub>O). For interactions not
involving oxygen (e.g. Si-Cu or Hf-Zr), the COMB potential uses a
mixing rule to generate these parameters. For furthur details on the
parameterization and parameters, see the <A HREF = "pair_tersoff.html">Tersoff</A>
doc page and the COMB publications <A HREF = "#COMB_1">(COMB_1)</A> and
<A HREF = "#COMB_2">(COMB_2)</A>. For more details on 3-body interaction types
(e.g. SiSiO vs SiOSi), the mixing rule, and how to generate the
potential file, please see the <A HREF = "pair_tersoff.html">Tersoff</A> doc page.
</P>
<P>In the potentials directory, the file <I>ffield.comb</I> provides the
LAMMPS parameters for COMB's Si, Cu, Ti, Hf and their oxides, as well
as pure U, Zn and Zr metals. This file can be used for pure elements
(e.g. Si, Zr), binary oxides, binary alloys (e.g. SiCu, TiZr), and
complex systems. Note that alloys and complex systems require all
3-body entries be pre-defined in the potential file.
</P>
<HR>
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
</P>
<P>For atom type pairs I,J and I != J, where types I and J correspond to
two different element types, mixing is performed by LAMMPS as
described above from values in the potential file.
</P>
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
shift, table, and tail options.
</P>
<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
files</A>, since it is stored in potential files. Thus, you
need to re-specify the pair_style, pair_coeff, and <A HREF = "fix_qeq_comb.html">fix
qeq/comb</A> commands in an input script that reads a
restart file.
</P>
<P>This pair style can only be used via the <I>pair</I> keyword of the
<A HREF = "run_style.html">run_style respa</A> command. It does not support the
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
</P>
<HR>
<P><B>Restrictions:</B>
</P>
<P>This pair style is part of the "manybody" package. It is only enabled
if LAMMPS was built with that package (which it is by default). See
the <A HREF = "Section_start.html#2_3">Making LAMMPS</A> section for more info.
</P>
<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on"
for pair interactions.
</P>
<P>The COMB potentials in the <I>ffield.comb</I> file provided with LAMMPS
(see the potentials directory) are parameterized for metal
<A HREF = "units.html">units</A>. You can use the COMB potential with any LAMMPS
units, but you would need to create your own COMB potential file with
coefficients listed in the appropriate units if your simulation
doesn't use "metal" units.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "pair_style.html">pair_style</A>, <A HREF = "pair_coeff.html">pair_coeff</A>,
<A HREF = "fix_qeq_comb.html">fix_qeq/comb</A>
</P>
<P><B>Default:</B> none
</P>
<HR>
<A NAME = "COMB_1"></A>
<P><B>(COMB_1)</B> J. Yu, S. B. Sinnott, S. R. Phillpot, Phys Rev B, 75, 085311 (2007),
</P>
<A NAME = "COMB_2"></A>
<P><B>(COMB_2)</B> T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, S. R.
Phillpot, Phys Rev B, 81, 125328 (2010).
</P>
<A NAME = "Tersoff"></A>
<P><B>(Tersoff)</B> J. Tersoff, Phys Rev B, 37, 6991 (1988).
</P>
<A NAME = "Rick_and_Stuart"></A>
<P><B>(Rick_and_Stuart)</B> S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys
101, 16141 (1994).
</P>
</HTML>
diff --git a/doc/pair_comb.txt b/doc/pair_comb.txt
index 1b4472357..c28a456c3 100644
--- a/doc/pair_comb.txt
+++ b/doc/pair_comb.txt
@@ -1,223 +1,223 @@
"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 comb command :h3
[Syntax:]
pair_style comb :pre
[Examples:]
pair_style comb
pair_coeff * * ../potentials/ffield.comb Si
pair_coeff * * ../potentials/ffield.comb Hf Si O :pre
[Description:]
Style {comb} computes a variable charge COMB (Charge-Optimized
Many-Body) potential as described in "(COMB_1)"_#COMB_1 and
"(COMB_2)"_#COMB_2. The energy E of a system of atoms
is given by
:c,image(Eqs/pair_comb1.jpg)
where {E<sub>T</sub>} is the total potential energy of the system,
{E<sup>S</sup><sub>i</sub>} is the self-energy term of atom {i},
{V<sub>ij</sub>} is the interatomic potential between the {i}th and
{j}th atoms, {r<sub>ij</sub>} is the distance of the atoms {i} and
{j}, and {q<sub>i</sub>} and {q<sub>j</sub>} are charges of the atoms,
and {E<sup>BB</sup><sub>i</sub>} is the bond-bending term of atom {i}.
The interatomic potential energy {V<sub>ij</sub>} consists of four
components: two-body short-range repulsion,
{U<sup>R</sup><sub>ij</sub>}, many-body short-range attraction,
{U<sup>A</sup><sub>ij</sub>}, long-range Coulombic electrostatic
interaction, {U<sup>I</sup><sub>ij</sub>}, and van der Waals energy,
{U<sup>V</sup><sub>ij</sub>}, which are defined as:
:c,image(Eqs/pair_comb2.jpg)
The short-range repulsion and attraction are based on the
"Tersoff"_#Tersoff potential (see the "pair_style
tersoff"_pair_tersoff.html command); thus for a zero-charge pure
element system with no van der Waals interaction, COMB potential
reduces to Tersoff potential.
The COMB potential is a variable charge potential. The equilibrium
charge on each atom is calculated by the electronegativity
equalization (QEq) method. See "Rick_and_Stuart"_#Rick_and_Stuart for
furthur details). This is implemented by the "fix
qeq/comb"_fix_qeq_comb.html command, which should normally be
specified in the input script when running a model with the COMB
potential. The "fix qeq/comb"_fix_qeq_comb.html command has options
that determine how often charge equilibration is performed, its
convergence criterion, and which atoms are included in the
calculation.
Only a single pair_coeff command is used with the {comb} style which
specifies the COMB potential file with parameters for all needed
elements. These are mapped to LAMMPS atom types by specifying N
additional arguments after the potential file in the pair_coeff
command, where N is the number of LAMMPS atom types. The provided
potential file {ffield.comb} contains all currently-available COMB
parameterizations: for Si, Cu, Hf, Ti, O, their oxides and Zr, Zn and
U metals.
For example, if your LAMMPS simulation of a Si/SiO<sub>2</sub>/
HfO<sub>2</sub> interface has 4 atom types, and you want the 1st and
last to be Si, the 2nd to be Hf, and the 3rd to be O, and you would
use the following pair_coeff command:
pair_coeff * * ../potentials/ffield.comb Si Hf O Si :pre
The first two arguments must be * * so as to span all LAMMPS atom
types. The first and last Si arguments map LAMMPS atom types 1 and 4
to the Si element in the {ffield.comb} file. The second Hf argument
maps LAMMPS atom type 2 to the Hf element, and the third O argument
maps LAMMPS atom type 3 to the O element in the potential file. If a
mapping value is specified as NULL, the mapping is not performed.
-This can be used when a {tersoff} potential is used as part of the
+This can be used when a {comb} potential is used as part of the
{hybrid} pair style. The NULL values are placeholders for atom types
that will be used with other potentials.
The {ffield.comb} potential file is in the {potentials} directory of
the LAMMPS distribution. Lines that are not blank or comments
(starting with #) define parameters for a triplet of elements. The 49
parameters in a single entry correspond to coefficients in the formula
above:
element 1 (the center atom in a 3-body interaction)
element 2 (the atom bonded to the center atom)
element 3 (the atom influencing the 1-2 bond in a bond-order sense)
m
c
d
h (cos_theta0 (can be a value -1 or 1))
n
beta
lambda21, lambda2 of element 1 (1/distance units)
lambda22, lambda2 of element 2 (1/distance units)
B of element 1 (energy units)
B of element 2 (energy units)
R (cutoff, distance units, 0.5*(r_outer + r_inner))
D (cutoff, distance units, R - r_inner)
lambda11, lambda1 of element 1 (1/distance units)
lambda12, lambda1 of element 2 (1/distance units)
A of element 1 (energy units)
A of element 2 (energy units)
K_LP_1 (energy units, 1st order Legendre polynomial coefficient)
K_LP_3 (energy units, 3rd order Legendre polynomial coefficient)
K_LP_6 (energy units, 6th order Legendre polynomial coefficient)
A123 (cos_theta, theta = equilibrium MOM or OMO bond angles)
Aconf (cos_theta, theta = equilibrium MOM or OMO bond-bending coefficient)
addrep (energy units, additional repulsion)
R_omiga_a (unit-less scaler for A)
R_omiga_b (unit-less scaler for B)
R_omiga_c (unit-less scaler for 0.5*(lambda21+lambda22))
R_omiga_d (unit-less scaler for 0.5*(lambda11+lambda12))
QL1 (charge units, lower charge limit for element 1)
QU1 (charge units, upper charge limit for element 1)
DL1 (distance units, ion radius of element 1 with charge QL1)
DU1 (distance units, ion radius of element 1 with charge QU1)
QL2 (charge units, lower charge limit for element 2)
QU2 (charge units, upper charge limit for element 2)
DL2 (distance units, ion radius of element 2 with charge QL2)
DU2 (distance units, ion radius of element 2 with charge QU2)
chi (energy units, self energy 1st power term)
dJ (energy units, self energy 2nd power term)
dK (energy units, self energy 3rd power term)
dL (energy units, self energy 4th power term)
dM (energy units, self energy 6th power term)
esm (distance units, orbital exponent)
cmn1 (self energy penalty, rho 1 of element 1)
cml1 (self energy penalty, rho 1 of element 2)
cmn2 (self energy penalty, rho 2 of element 1)
cmn2 (self energy penalty, rho 2 of element 2)
coulcut (long range Coulombic cutoff, distance units)
hfocor (coordination term) :ul
The parameterization of COMB potentials start with a pure element
(e.g. Si, Cu) then extend to its oxide and polymorphs
(e.g. SiO<sub>2</sub>, Cu<sub>2</sub>O). For interactions not
involving oxygen (e.g. Si-Cu or Hf-Zr), the COMB potential uses a
mixing rule to generate these parameters. For furthur details on the
parameterization and parameters, see the "Tersoff"_pair_tersoff.html
doc page and the COMB publications "(COMB_1)"_#COMB_1 and
"(COMB_2)"_#COMB_2. For more details on 3-body interaction types
(e.g. SiSiO vs SiOSi), the mixing rule, and how to generate the
potential file, please see the "Tersoff"_pair_tersoff.html doc page.
In the potentials directory, the file {ffield.comb} provides the
LAMMPS parameters for COMB's Si, Cu, Ti, Hf and their oxides, as well
as pure U, Zn and Zr metals. This file can be used for pure elements
(e.g. Si, Zr), binary oxides, binary alloys (e.g. SiCu, TiZr), and
complex systems. Note that alloys and complex systems require all
3-body entries be pre-defined in the potential file.
:line
[Mixing, shift, table, tail correction, restart, rRESPA info]:
For atom type pairs I,J and I != J, where types I and J correspond to
two different element types, mixing is performed by LAMMPS as
described above from values in the potential file.
This pair style does not support the "pair_modify"_pair_modify.html
shift, table, and tail options.
This pair style does not write its information to "binary restart
files"_restart.html, since it is stored in potential files. Thus, you
need to re-specify the pair_style, pair_coeff, and "fix
qeq/comb"_fix_qeq_comb.html commands in an input script that reads a
restart file.
This 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:]
This pair style is part of the "manybody" package. It is only enabled
if LAMMPS was built with that package (which it is by default). See
the "Making LAMMPS"_Section_start.html#2_3 section for more info.
This pair style requires the "newton"_newton.html setting to be "on"
for pair interactions.
The COMB potentials in the {ffield.comb} file provided with LAMMPS
(see the potentials directory) are parameterized for metal
"units"_units.html. You can use the COMB potential with any LAMMPS
units, but you would need to create your own COMB potential file with
coefficients listed in the appropriate units if your simulation
doesn't use "metal" units.
[Related commands:]
"pair_style"_pair_style.html, "pair_coeff"_pair_coeff.html,
"fix_qeq/comb"_fix_qeq_comb.html
[Default:] none
:line
:link(COMB_1)
[(COMB_1)] J. Yu, S. B. Sinnott, S. R. Phillpot, Phys Rev B, 75, 085311 (2007),
:link(COMB_2)
[(COMB_2)] T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, S. R.
Phillpot, Phys Rev B, 81, 125328 (2010).
:link(Tersoff)
[(Tersoff)] J. Tersoff, Phys Rev B, 37, 6991 (1988).
:link(Rick_and_Stuart)
[(Rick_and_Stuart)] S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys
101, 16141 (1994).
diff --git a/doc/pair_eff.html b/doc/pair_eff.html
new file mode 100644
index 000000000..186dadedf
--- /dev/null
+++ b/doc/pair_eff.html
@@ -0,0 +1,274 @@
+<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 eff/cut command
+</H3>
+<P><B>Syntax:</B>
+</P>
+<P>pair_style eff/cut cutoff eradius_limit_flag pressure_flag
+</P>
+<UL><LI>cutoff = global cutoff for Coulombic interactions
+<LI>eradius_limit_flag = 0 or 1 for whether electron size is restrained (optional)
+<LI>pressure_flag = 0 or 1 to define the type of pressure calculation (optional)
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style eff/cut 39.7
+pair_style eff/cut 40.0 1 1
+pair_coeff * *
+pair_coeff 2 2 20.0
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Contains a LAMMPS implementation of the electron Force Field (eFF)
+potential currently under development at Caltech, as described in
+<A HREF = "#Jaramillo-Botero">(Jaramillo-Botero)</A>. The eFF was first introduced
+by <A HREF = "#Su">(Su)</A> in 2007.
+</P>
+<P>eFF can be viewed as an approximation to QM wave packet dynamics and
+Fermionic molecular dynamics, combining the ability of electronic
+structure methods to describe atomic structure, bonding, and chemistry
+in materials, and of plasma methods to describe nonequilibrium
+dynamics of large systems with a large number of highly excited
+electrons. Yet, eFF relies on a simplification of the electronic
+wavefunction in which electrons are described as floating Gaussian
+wave packets whose position and size respond to the various dynamic
+forces between interacting classical nuclear particles and spherical
+Gaussian electron wavepackets. The wavefunction is taken to be a
+Hartree product of the wave packets. To compensate for the lack of
+explicit antisymmetry in the resulting wavefunction, a spin-dependent
+Pauli potential is included in the Hamiltonian. Substituting this
+wavefunction into the time-dependent Schrodinger equation produces
+equations of motion that correspond - to second order - to classical
+Hamiltonian relations between electron position and size, and their
+conjugate momenta. The N-electron wavefunction is described as a
+product of one-electron Gaussian functions, whose size is a dynamical
+variable and whose position is not constrained to a nuclear
+center. This form allows for straightforward propagation of the
+wavefunction, with time, using a simple formulation from which the
+equations of motion are then integrated with conventional MD
+algorithms. In addition to this spin-dependent Pauli repulsion
+potential term between Gaussians, eFF includes the electron kinetic
+energy from the Gaussians. These two terms are based on
+first-principles quantum mechanics. On the other hand, nuclei are
+described as point charges, which interact with other nuclei and
+electrons through standard electrostatic potential forms.
+</P>
+<P>The full Hamiltonian (shown below), contains then a standard
+description for electrostatic interactions between a set of
+delocalized point and Gaussian charges which include, nuclei-nuclei
+(NN), electron-electron (ee), and nuclei-electron (Ne). Thus, eFF is a
+mixed QM-classical mechanics method rather than a conventional force
+field method (in which electron motions are averaged out into ground
+state nuclear motions, i.e a single electronic state, and particle
+interactions are described via empirically parameterized interatomic
+potential functions). This makes eFF uniquely suited to simulate
+materials over a wide range of temperatures and pressures where
+electronically excited and ionized states of matter can occur and
+coexist. Furthermore, the interactions between particles -nuclei and
+electrons- reduce to the sum of a set of effective pairwise potentials
+in the eFF formulation. The <I>eff/cut</I> style computes the pairwise
+Coulomb interactions between nuclei and electrons (E_NN,E_Ne,E_ee),
+and the quantum-derived Pauli (E_PR) and Kinetic energy interactions
+potentials between electrons (E_KE) for a total energy expression
+given as,
+</P>
+<CENTER><IMG SRC = "Eqs/eff_energy_expression.jpg">
+</CENTER>
+<P>The individual terms are defined as follows:
+</P>
+<CENTER><IMG SRC = "Eqs/eff_KE.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/eff_NN.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/eff_Ne.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/eff_ee.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/eff_Pauli.jpg">
+</CENTER>
+<P>where, s_i correspond to the electron sizes, the sigmas i's to the
+fixed spins of the electrons, Z_i to the charges on the nuclei, R_ij
+to the distances between the nuclei or the nuclei and electrons, and
+r_ij to the distances between electrons. For additional details see
+<A HREF = "#Jaramillo-Botero">(Jaramillo-Botero)</A>.
+</P>
+<P>The overall electrostatics energy is given in Hartree units of energy
+by default and can be modified by an energy-conversion constant,
+according to the units chosen (see <A HREF = "units.html">electron_units</A>). The
+cutoff Rc, given in Bohrs (by default), truncates the interaction
+distance. The recommended cutoff for this pair style should follow
+the minimum image criterion, i.e. half of the minimum unit cell
+length.
+</P>
+<P>Style <I>eff/long</I> (not yet available) computes the same interactions as
+style <I>eff/cut</I> except that an additional damping factor is applied so
+it can be used in conjunction with the
+<A HREF = "kspace_style.html">kspace_style</A> command and its <I>ewald</I> or <I>pppm</I>
+option. The Coulombic cutoff specified for this style means that
+pairwise interactions within this distance are computed directly;
+interactions outside that distance are computed in reciprocal space.
+</P>
+<P>These potentials are designed to be used with <A HREF = "atom_electron.html">atom_style
+electron</A> definitions, in order to handle the
+description of systems with interacting nuclei and explicit electrons.
+</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, or by mixing as described below:
+</P>
+<UL><LI>cutoff (distance units)
+</UL>
+<P>For <I>eff/cut</I>, the cutoff coefficient is optional. If it is not used
+(as in some of the examples above), the default global value specified
+in the pair_style command is used.
+</P>
+<P>For <I>eff/long</I> (not yet available) no cutoff will be specified for an
+individual I,J type pair via the <A HREF = "pair_coeff.html">pair_coeff</A> command.
+All type pairs use the same global cutoff specified in the pair_style
+command.
+</P>
+<P>The <I>eradius_limit_flag</I> and <I>pressure_flag</I> settings are optional.
+Neither or both must be specified. If not specified they are
+both set to 0 by default.
+</P>
+<P>The <I>eradius_limit_flag</I> is used to restrain electrons from becoming
+unbounded in size at very high temperatures were the Gaussian wave
+packet representation breaks down, and from expanding as free
+particles to infinite size. A setting of 0 means do not impose this
+restraint. A setting of 1 imposes the restraint. The restraining
+harmonic potential takes the form E = 1/2k_ss^2 for s > L_box/2, where
+k_s = 1 Hartrees/Bohr^2.
+</P>
+<P>The <I>pressure_flag</I> is used to control between two types of pressure
+computation: if set to 0, the computed pressure does not include the
+electronic radial virials contributions to the total pressure (scalar
+or tensor). If set to 1, the computed pressure will include the
+electronic radial virial contributions to the total pressure (scalar
+and tensor).
+</P>
+<P>IMPORTANT NOTE: there are two different pressures that can be reported
+for eFF when defining this pair_style, one (default) that considers
+electrons do not contribute radial virial components (i.e. electrons
+treated as incompressible 'rigid' spheres) and one that does. The
+radial electronic contributions to the virials are only tallied if the
+flexible pressure option is set, and this will affect both global and
+per-atom quantities. In principle, the true pressure of a system is
+somewhere in between the rigid and the flexible eFF pressures, but,
+for most cases, the difference between these two pressures will not be
+significant over long-term averaged runs (i.e. even though the energy
+partitioning changes, the total energy remains similar).
+</P>
+<HR>
+
+<P>IMPORTANT NOTE: The currently implemented eFF gives a reasonably
+accurate description for systems containing nuclei from Z = 1-6.
+Users interested in applying eFF should restrict to systems where
+electrons are s-like, or contain p character only insofar as a single
+lobe of electron density is shifted away from the nuclear center. See
+further details about some of the virtues and current limitations of
+the method in <A HREF = "#Jaramillo-Botero">(Jaramillo-Botero)</A>.
+</P>
+<P>Work is underway to extend the eFF to higher Z elements with
+increasingly non-spherical electrons (p-block and d-block), to provide
+explicit terms for electron correlation/exchange, and to improve its
+computational efficiency for atoms with a large number of core
+electrons using core approximating pseudo-potentials.
+</P>
+<P>In general, eFF excels at computing the properties of materials in
+extreme conditions and tracing the system dynamics over multi-picosend
+timescales; this is particularly relevant where electron excitations
+can change significantly the nature of bonding in the system. It can
+capture with surprising accuracy the behavior of such systems because
+it describes consistently and in an unbiased manner many different
+kinds of bonds, including covalent, ionic, multicenter, ionic, and
+plasma, and how they interconvert and/or change when they become
+excited. eFF also excels in computing the relative thermochemistry of
+isodemic reactions and conformational changes, where the bonds of the
+reactants are of the same type as the bonds of the products. eFF
+assumes that kinetic energy differences dominate the overall exchange
+energy, which is true when the electrons present are nearly spherical
+and nodeless and valid for covalent compounds such as dense hydrogen,
+hydrocarbons, and diamond; alkali metals (e.g. lithium), alkali earth
+metals (e.g. beryllium) and semimetals such as boron; and various
+compounds containing ionic and/or multicenter bonds, such as boron
+dihydride.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the cutoff distance for the
+<I>eff/cut</I> style can be mixed. The default mix value is <I>geometric</I>.
+See the "pair_modify" command for details.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> shift option is not relevant for
+these pair styles.
+</P>
+<P>The <I>eff/long</I> (not yet available) style supports the
+<A HREF = "pair_modify.html">pair_modify</A> table option for tabulation of the
+short-range portion of the long-range Coulombic interaction.
+</P>
+<P>These pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
+tail option for adding long-range tail corrections to energy and
+pressure.
+</P>
+<P>These pair styles write their 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>These pair styles 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>These pair styles will only be enabled if LAMMPS is built with the
+"user-eff" package. It will only be enabled if LAMMPS was built with
+that package. See the <A HREF = "Section_start.html#2_3">Making LAMMPS</A> section
+for more info.
+</P>
+<P>These pair styles require that particles store electron attributes
+such as radius, radial velocity, and radital force, as defined by the
+<A HREF = "atom_style.html">atom_style</A>. The <I>electron</I> atom style does all of
+this.
+</P>
+<P>Thes pair styles require you to use the <A HREF = "communicate.html">communicate vel
+yes</A> option so that velocites are stored by ghost
+atoms.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>If not specified, eradius_limit_flag = 0 and pressure_flag = 0.
+</P>
+<HR>
+
+<A NAME = "Su"></A>
+
+<P><B>(Su)</B> Su and Goddard, Excited Electron Dynamics Modeling of Warm
+Dense Matter, Phys Rev Lett, 99:185003 (2007).
+</P>
+<A NAME = "Jaramillo-Botero"></A>
+
+<P><B>(Jaramillo-Botero_2010)</B> Jaramillo-Botero, Su, Qi, Goddard,
+Large-scale, Long-term Non-adiabatic Electron Molecular Dynamics for
+Describing Material Properties and Phenomena in Extreme Environments,
+to appear in J Comp Chem (2010).
+</P>
+</HTML>
diff --git a/doc/pair_eff.txt b/doc/pair_eff.txt
new file mode 100644
index 000000000..8fb337889
--- /dev/null
+++ b/doc/pair_eff.txt
@@ -0,0 +1,268 @@
+"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 eff/cut command :h3
+
+[Syntax:]
+
+pair_style eff/cut cutoff eradius_limit_flag pressure_flag
+
+cutoff = global cutoff for Coulombic interactions
+eradius_limit_flag = 0 or 1 for whether electron size is restrained (optional)
+pressure_flag = 0 or 1 to define the type of pressure calculation (optional) :ul
+
+[Examples:]
+
+pair_style eff/cut 39.7
+pair_style eff/cut 40.0 1 1
+pair_coeff * *
+pair_coeff 2 2 20.0 :pre
+
+[Description:]
+
+Contains a LAMMPS implementation of the electron Force Field (eFF)
+potential currently under development at Caltech, as described in
+"(Jaramillo-Botero)"_#Jaramillo-Botero. The eFF was first introduced
+by "(Su)"_#Su in 2007.
+
+eFF can be viewed as an approximation to QM wave packet dynamics and
+Fermionic molecular dynamics, combining the ability of electronic
+structure methods to describe atomic structure, bonding, and chemistry
+in materials, and of plasma methods to describe nonequilibrium
+dynamics of large systems with a large number of highly excited
+electrons. Yet, eFF relies on a simplification of the electronic
+wavefunction in which electrons are described as floating Gaussian
+wave packets whose position and size respond to the various dynamic
+forces between interacting classical nuclear particles and spherical
+Gaussian electron wavepackets. The wavefunction is taken to be a
+Hartree product of the wave packets. To compensate for the lack of
+explicit antisymmetry in the resulting wavefunction, a spin-dependent
+Pauli potential is included in the Hamiltonian. Substituting this
+wavefunction into the time-dependent Schrodinger equation produces
+equations of motion that correspond - to second order - to classical
+Hamiltonian relations between electron position and size, and their
+conjugate momenta. The N-electron wavefunction is described as a
+product of one-electron Gaussian functions, whose size is a dynamical
+variable and whose position is not constrained to a nuclear
+center. This form allows for straightforward propagation of the
+wavefunction, with time, using a simple formulation from which the
+equations of motion are then integrated with conventional MD
+algorithms. In addition to this spin-dependent Pauli repulsion
+potential term between Gaussians, eFF includes the electron kinetic
+energy from the Gaussians. These two terms are based on
+first-principles quantum mechanics. On the other hand, nuclei are
+described as point charges, which interact with other nuclei and
+electrons through standard electrostatic potential forms.
+
+The full Hamiltonian (shown below), contains then a standard
+description for electrostatic interactions between a set of
+delocalized point and Gaussian charges which include, nuclei-nuclei
+(NN), electron-electron (ee), and nuclei-electron (Ne). Thus, eFF is a
+mixed QM-classical mechanics method rather than a conventional force
+field method (in which electron motions are averaged out into ground
+state nuclear motions, i.e a single electronic state, and particle
+interactions are described via empirically parameterized interatomic
+potential functions). This makes eFF uniquely suited to simulate
+materials over a wide range of temperatures and pressures where
+electronically excited and ionized states of matter can occur and
+coexist. Furthermore, the interactions between particles -nuclei and
+electrons- reduce to the sum of a set of effective pairwise potentials
+in the eFF formulation. The {eff/cut} style computes the pairwise
+Coulomb interactions between nuclei and electrons (E_NN,E_Ne,E_ee),
+and the quantum-derived Pauli (E_PR) and Kinetic energy interactions
+potentials between electrons (E_KE) for a total energy expression
+given as,
+
+:c,image(Eqs/eff_energy_expression.jpg)
+
+The individual terms are defined as follows:
+
+:c,image(Eqs/eff_KE.jpg)
+
+:c,image(Eqs/eff_NN.jpg)
+
+:c,image(Eqs/eff_Ne.jpg)
+
+:c,image(Eqs/eff_ee.jpg)
+
+:c,image(Eqs/eff_Pauli.jpg)
+
+where, s_i correspond to the electron sizes, the sigmas i's to the
+fixed spins of the electrons, Z_i to the charges on the nuclei, R_ij
+to the distances between the nuclei or the nuclei and electrons, and
+r_ij to the distances between electrons. For additional details see
+"(Jaramillo-Botero)"_#Jaramillo-Botero.
+
+The overall electrostatics energy is given in Hartree units of energy
+by default and can be modified by an energy-conversion constant,
+according to the units chosen (see "electron_units"_units.html). The
+cutoff Rc, given in Bohrs (by default), truncates the interaction
+distance. The recommended cutoff for this pair style should follow
+the minimum image criterion, i.e. half of the minimum unit cell
+length.
+
+Style {eff/long} (not yet available) computes the same interactions as
+style {eff/cut} except that an additional damping factor is applied so
+it can be used in conjunction with the
+"kspace_style"_kspace_style.html command and its {ewald} or {pppm}
+option. The Coulombic cutoff specified for this style means that
+pairwise interactions within this distance are computed directly;
+interactions outside that distance are computed in reciprocal space.
+
+These potentials are designed to be used with "atom_style
+electron"_atom_electron.html definitions, in order to handle the
+description of systems with interacting nuclei and explicit electrons.
+
+The following coefficients must be defined for each pair of atoms
+types via the "pair_coeff"_pair_coeff.html command as in the examples
+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:
+
+cutoff (distance units) :ul
+
+For {eff/cut}, the cutoff coefficient is optional. If it is not used
+(as in some of the examples above), the default global value specified
+in the pair_style command is used.
+
+For {eff/long} (not yet available) no cutoff will be specified for an
+individual I,J type pair via the "pair_coeff"_pair_coeff.html command.
+All type pairs use the same global cutoff specified in the pair_style
+command.
+
+The {eradius_limit_flag} and {pressure_flag} settings are optional.
+Neither or both must be specified. If not specified they are
+both set to 0 by default.
+
+The {eradius_limit_flag} is used to restrain electrons from becoming
+unbounded in size at very high temperatures were the Gaussian wave
+packet representation breaks down, and from expanding as free
+particles to infinite size. A setting of 0 means do not impose this
+restraint. A setting of 1 imposes the restraint. The restraining
+harmonic potential takes the form E = 1/2k_ss^2 for s > L_box/2, where
+k_s = 1 Hartrees/Bohr^2.
+
+The {pressure_flag} is used to control between two types of pressure
+computation: if set to 0, the computed pressure does not include the
+electronic radial virials contributions to the total pressure (scalar
+or tensor). If set to 1, the computed pressure will include the
+electronic radial virial contributions to the total pressure (scalar
+and tensor).
+
+IMPORTANT NOTE: there are two different pressures that can be reported
+for eFF when defining this pair_style, one (default) that considers
+electrons do not contribute radial virial components (i.e. electrons
+treated as incompressible 'rigid' spheres) and one that does. The
+radial electronic contributions to the virials are only tallied if the
+flexible pressure option is set, and this will affect both global and
+per-atom quantities. In principle, the true pressure of a system is
+somewhere in between the rigid and the flexible eFF pressures, but,
+for most cases, the difference between these two pressures will not be
+significant over long-term averaged runs (i.e. even though the energy
+partitioning changes, the total energy remains similar).
+
+:line
+
+IMPORTANT NOTE: The currently implemented eFF gives a reasonably
+accurate description for systems containing nuclei from Z = 1-6.
+Users interested in applying eFF should restrict to systems where
+electrons are s-like, or contain p character only insofar as a single
+lobe of electron density is shifted away from the nuclear center. See
+further details about some of the virtues and current limitations of
+the method in "(Jaramillo-Botero)"_#Jaramillo-Botero.
+
+Work is underway to extend the eFF to higher Z elements with
+increasingly non-spherical electrons (p-block and d-block), to provide
+explicit terms for electron correlation/exchange, and to improve its
+computational efficiency for atoms with a large number of core
+electrons using core approximating pseudo-potentials.
+
+In general, eFF excels at computing the properties of materials in
+extreme conditions and tracing the system dynamics over multi-picosend
+timescales; this is particularly relevant where electron excitations
+can change significantly the nature of bonding in the system. It can
+capture with surprising accuracy the behavior of such systems because
+it describes consistently and in an unbiased manner many different
+kinds of bonds, including covalent, ionic, multicenter, ionic, and
+plasma, and how they interconvert and/or change when they become
+excited. eFF also excels in computing the relative thermochemistry of
+isodemic reactions and conformational changes, where the bonds of the
+reactants are of the same type as the bonds of the products. eFF
+assumes that kinetic energy differences dominate the overall exchange
+energy, which is true when the electrons present are nearly spherical
+and nodeless and valid for covalent compounds such as dense hydrogen,
+hydrocarbons, and diamond; alkali metals (e.g. lithium), alkali earth
+metals (e.g. beryllium) and semimetals such as boron; and various
+compounds containing ionic and/or multicenter bonds, such as boron
+dihydride.
+
+:line
+
+[Mixing, shift, table, tail correction, restart, rRESPA info]:
+
+For atom type pairs I,J and I != J, the cutoff distance for the
+{eff/cut} style can be mixed. The default mix value is {geometric}.
+See the "pair_modify" command for details.
+
+The "pair_modify"_pair_modify.html shift option is not relevant for
+these pair styles.
+
+The {eff/long} (not yet available) style supports the
+"pair_modify"_pair_modify.html table option for tabulation of the
+short-range portion of the long-range Coulombic interaction.
+
+These pair styles do not support the "pair_modify"_pair_modify.html
+tail option for adding long-range tail corrections to energy and
+pressure.
+
+These pair styles write their 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.
+
+These pair styles 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:]
+
+These pair styles will only be enabled if LAMMPS is built with the
+"user-eff" package. It will only be enabled if LAMMPS was built with
+that package. See the "Making LAMMPS"_Section_start.html#2_3 section
+for more info.
+
+These pair styles require that particles store electron attributes
+such as radius, radial velocity, and radital force, as defined by the
+"atom_style"_atom_style.html. The {electron} atom style does all of
+this.
+
+Thes pair styles require you to use the "communicate vel
+yes"_communicate.html option so that velocites are stored by ghost
+atoms.
+
+[Related commands:]
+
+"pair_coeff"_pair_coeff.html
+
+[Default:]
+
+If not specified, eradius_limit_flag = 0 and pressure_flag = 0.
+
+:line
+
+:link(Su)
+
+[(Su)] Su and Goddard, Excited Electron Dynamics Modeling of Warm
+Dense Matter, Phys Rev Lett, 99:185003 (2007).
+
+:link(Jaramillo-Botero)
+[(Jaramillo-Botero_2010)] Jaramillo-Botero, Su, Qi, Goddard,
+Large-scale, Long-term Non-adiabatic Electron Molecular Dynamics for
+Describing Material Properties and Phenomena in Extreme Environments,
+to appear in J Comp Chem (2010).
diff --git a/examples/USER/eff/Auger-Adamantane/README b/examples/USER/eff/Auger-Adamantane/README
index 644f6934b..8d482178e 100644
--- a/examples/USER/eff/Auger-Adamantane/README
+++ b/examples/USER/eff/Auger-Adamantane/README
@@ -1,3 +1,9 @@
-Valence electron ionization in adamantane, adamantane_ionized has one less electron.
-The full adamantane molecule is also included.
+In the Auger process, a valence electron falls in to a core hole, which
+releases enough energy to eject another valence electron. Thus a state with
+two valence holes is created. Using eFF it is possible to track, for the first
+time, the continuous evolution of a core-hole state into a two-valence hole state,
+with full electron and nuclear dynamics included (Adamantane case).
+To simulate the dissociation dynamics of core-ionized adamantane, we proceed
+by deleting a core electron from the data.adamantane structure.
+An complete Adamantane molecule is also provided.
Finite system.
diff --git a/examples/USER/eff/Auger-Adamantane/data.adamantane b/examples/USER/eff/Auger-Adamantane/data.adamantane
index f0b5a34af..6e07b0e4c 100644
--- a/examples/USER/eff/Auger-Adamantane/data.adamantane
+++ b/examples/USER/eff/Auger-Adamantane/data.adamantane
@@ -1,119 +1,119 @@
-Created by AJB
+Created by AJB
-102 atoms
-3 atom types
+102 atoms
+3 atom types
-500.0 500.0 xlo xhi
-500.0 500.0 ylo yhi
-500.0 500.0 zlo zhi
-Masses
+Masses
-1 12.01070 # C nuclei
-2 1.000794 # H nuclei
-3 1.000000 # electron
+1 12.01070 # C nuclei
+2 1.000794 # H nuclei
+3 1.000000 # electron
Atoms
-1 1 0.223271 2.836177 0.99547 6.00 0 0.00
-2 1 -0.611326 1.278041 3.303884 6.00 0 0.00
-3 1 -0.645795 -1.544681 2.608294 6.00 0 0.00
-4 1 -2.509122 -1.980433 0.419368 6.00 0 0.00
-5 1 -1.674732 -0.422977 -1.889518 6.00 0 0.00
-6 1 -1.640226 2.39965 -1.193097 6.00 0 0.00
-7 1 2.018681 -2.373515 1.79163 6.00 0 0.00
-8 1 2.887596 2.006776 0.178976 6.00 0 0.00
-9 1 0.98999 -1.251962 -2.705445 6.00 0 0.00
-10 1 2.853997 -0.815965 -0.517029 6.00 0 0.00
-11 2 -3.029741 -0.739677 -3.479893 1.00 0 0.00
-12 2 -4.456466 -1.425024 1.003463 1.00 0 0.00
-13 2 -2.581253 -4.027951 -0.074795 1.00 0 0.00
-14 2 -1.252983 -2.67657 4.28622 1.00 0 0.00
-15 2 -2.524731 1.891635 3.93955 1.00 0 0.00
-16 2 0.703394 1.61118 4.917143 1.00 0 0.00
-17 2 0.247516 4.887701 1.501501 1.00 0 0.00
-18 2 2.027034 -4.428006 1.321731 1.00 0 0.00
-19 2 3.379737 -2.105382 3.378244 1.00 0 0.00
-20 2 4.790758 -1.418428 -1.109855 1.00 0 0.00
-21 2 -1.077541 3.552194 -2.865467 1.00 0 0.00
-22 2 -3.572149 3.033181 -0.63782 1.00 0 0.00
-23 2 1.599389 -0.164293 -4.40463 1.00 0 0.00
-24 2 0.980069 -3.286423 -3.255167 1.00 0 0.00
-25 2 4.264224 2.353276 1.736734 1.00 0 0.00
-26 2 3.530575 3.152347 -1.469016 1.00 0 0.00
-27 3 0.223271 2.836177 0.99547 0.00 1 0.332948
-28 3 0.223271 2.836177 0.99547 0.00 -1 0.332948
-29 3 -0.611326 1.278041 3.303884 0.00 1 0.332948
-30 3 -0.611326 1.278041 3.303884 0.00 -1 0.332948
-31 3 -0.645795 -1.544681 2.608294 0.00 1 0.332948
-32 3 -0.645795 -1.544681 2.608294 0.00 -1 0.332948
-33 3 -2.509122 -1.980433 0.419368 0.00 1 0.332948
-34 3 -2.509122 -1.980433 0.419368 0.00 -1 0.332948
-35 3 -1.674732 -0.422977 -1.889518 0.00 1 0.332948
-36 3 -1.674732 -0.422977 -1.889518 0.00 -1 0.332948
-37 3 -1.640226 2.39965 -1.193097 0.00 1 0.332948
-38 3 -1.640226 2.39965 -1.193097 0.00 -1 0.332948
-39 3 2.018681 -2.373515 1.79163 0.00 1 0.332948
-40 3 2.018681 -2.373515 1.79163 0.00 -1 0.332948
-41 3 2.887596 2.006776 0.178976 0.00 1 0.332948
-42 3 2.887596 2.006776 0.178976 0.00 -1 0.332948
-43 3 0.98999 -1.251962 -2.705445 0.00 1 0.332948
-44 3 0.98999 -1.251962 -2.705445 0.00 -1 0.332948
-45 3 2.853997 -0.815965 -0.517029 0.00 1 0.332948
-46 3 2.853997 -0.815965 -0.517029 0.00 -1 0.332948
-47 3 -0.194028 2.057109 2.149677 0.00 1 1.258
-48 3 -0.194028 2.057109 2.149677 0.00 -1 1.258
-49 3 -0.628561 -0.13332 2.956089 0.00 1 1.258
-50 3 -0.628561 -0.13332 2.956089 0.00 -1 1.258
-51 3 -1.577458 -1.762557 1.513831 0.00 1 1.258
-52 3 -1.577458 -1.762557 1.513831 0.00 -1 1.258
-53 3 -2.091927 -1.201705 -0.735075 0.00 1 1.258
-54 3 -2.091927 -1.201705 -0.735075 0.00 -1 1.258
-55 3 -0.708477 2.617913 -0.098814 0.00 1 1.258
-56 3 -0.708477 2.617913 -0.098814 0.00 -1 1.258
-57 3 -1.657479 0.988336 -1.541308 0.00 1 1.258
-58 3 -1.657479 0.988336 -1.541308 0.00 -1 1.258
-59 3 0.686443 -1.959098 2.199962 0.00 1 1.258
-60 3 0.686443 -1.959098 2.199962 0.00 -1 1.258
-61 3 1.555434 2.421476 0.587223 0.00 1 1.258
-62 3 1.555434 2.421476 0.587223 0.00 -1 1.258
-63 3 -0.342371 -0.83747 -2.297482 0.00 1 1.258
-64 3 -0.342371 -0.83747 -2.297482 0.00 -1 1.258
-65 3 2.436339 -1.59474 0.637301 0.00 1 1.258
-66 3 2.436339 -1.59474 0.637301 0.00 -1 1.258
-67 3 2.870796 0.595405 -0.169027 0.00 1 1.258
-68 3 2.870796 0.595405 -0.169027 0.00 -1 1.258
-69 3 1.921993 -1.033964 -1.611237 0.00 1 1.258
-70 3 1.921993 -1.033964 -1.611237 0.00 -1 1.258
-71 3 -2.632724 -0.646884 -3.013913 0.00 1 1.543
-72 3 -2.632724 -0.646884 -3.013913 0.00 -1 1.543
-73 3 -3.885894 -1.587759 0.832324 0.00 1 1.543
-74 3 -3.885894 -1.587759 0.832324 0.00 -1 1.543
-75 3 -2.560118 -3.428028 0.069995 0.00 1 1.543
-76 3 -2.560118 -3.428028 0.069995 0.00 -1 1.543
-77 3 -1.075077 -2.344927 3.794588 0.00 1 1.543
-78 3 -1.075077 -2.344927 3.794588 0.00 -1 1.543
-79 3 -1.964103 1.711852 3.7533 0.00 1 1.543
-80 3 -1.964103 1.711852 3.7533 0.00 -1 1.543
-81 3 0.318181 1.513571 4.444458 0.00 1 1.543
-82 3 0.318181 1.513571 4.444458 0.00 -1 1.543
-83 3 0.240412 4.286604 1.353234 0.00 1 1.543
-84 3 0.240412 4.286604 1.353234 0.00 -1 1.543
-85 3 2.024586 -3.82604 1.459412 0.00 1 1.543
-86 3 2.024586 -3.82604 1.459412 0.00 -1 1.543
-87 3 2.980948 -2.183945 2.913367 0.00 1 1.543
-88 3 2.980948 -2.183945 2.913367 0.00 -1 1.543
-89 3 4.223287 -1.241907 -0.936157 0.00 1 1.543
-90 3 4.223287 -1.241907 -0.936157 0.00 -1 1.543
-91 3 -1.242407 3.214498 -2.375463 0.00 1 1.543
-92 3 -1.242407 3.214498 -2.375463 0.00 -1 1.543
-93 3 -3.006096 2.847556 -0.800517 0.00 1 1.543
-94 3 -3.006096 2.847556 -0.800517 0.00 -1 1.543
-95 3 1.420835 -0.48298 -3.906769 0.00 1 1.543
-96 3 1.420835 -0.48298 -3.906769 0.00 -1 1.543
-97 3 0.982976 -2.690326 -3.094098 0.00 1 1.543
-98 3 0.982976 -2.690326 -3.094098 0.00 -1 1.543
-99 3 3.860872 2.251751 1.280311 0.00 1 1.543
-100 3 3.860872 2.251751 1.280311 0.00 -1 1.543
-101 3 3.342182 2.816694 -0.986155 0.00 1 1.543
-102 3 3.342182 2.816694 -0.986155 0.00 -1 1.543
+1 1 6.00 0 0.000000 0.223271 2.836177 0.99547
+2 1 6.00 0 0.000000 -0.611326 1.278041 3.303884
+3 1 6.00 0 0.000000 -0.645795 -1.544681 2.608294
+4 1 6.00 0 0.000000 -2.509122 -1.980433 0.419368
+5 1 6.00 0 0.000000 -1.674732 -0.422977 -1.889518
+6 1 6.00 0 0.000000 -1.640226 2.39965 -1.193097
+7 1 6.00 0 0.000000 2.018681 -2.373515 1.79163
+8 1 6.00 0 0.000000 2.887596 2.006776 0.178976
+9 1 6.00 0 0.000000 0.98999 -1.251962 -2.705445
+10 1 6.00 0 0.000000 2.853997 -0.815965 -0.517029
+11 2 1.00 0 0.000000 -3.029741 -0.739677 -3.479893
+12 2 1.00 0 0.000000 -4.456466 -1.425024 1.003463
+13 2 1.00 0 0.000000 -2.581253 -4.027951 -0.074795
+14 2 1.00 0 0.000000 -1.252983 -2.67657 4.28622
+15 2 1.00 0 0.000000 -2.524731 1.891635 3.93955
+16 2 1.00 0 0.000000 0.703394 1.61118 4.917143
+17 2 1.00 0 0.000000 0.247516 4.887701 1.501501
+18 2 1.00 0 0.000000 2.027034 -4.428006 1.321731
+19 2 1.00 0 0.000000 3.379737 -2.105382 3.378244
+20 2 1.00 0 0.000000 4.790758 -1.418428 -1.109855
+21 2 1.00 0 0.000000 -1.077541 3.552194 -2.865467
+22 2 1.00 0 0.000000 -3.572149 3.033181 -0.63782
+23 2 1.00 0 0.000000 1.599389 -0.164293 -4.40463
+24 2 1.00 0 0.000000 0.980069 -3.286423 -3.255167
+25 2 1.00 0 0.000000 4.264224 2.353276 1.736734
+26 2 1.00 0 0.000000 3.530575 3.152347 -1.469016
+27 3 0.00 1 0.332948 0.223271 2.836177 0.99547
+28 3 0.00 -1 0.332948 0.223271 2.836177 0.99547
+29 3 0.00 1 0.332948 -0.611326 1.278041 3.303884
+30 3 0.00 -1 0.332948 -0.611326 1.278041 3.303884
+31 3 0.00 1 0.332948 -0.645795 -1.544681 2.608294
+32 3 0.00 -1 0.332948 -0.645795 -1.544681 2.608294
+33 3 0.00 1 0.332948 -2.509122 -1.980433 0.419368
+34 3 0.00 -1 0.332948 -2.509122 -1.980433 0.419368
+35 3 0.00 1 0.332948 -1.674732 -0.422977 -1.889518
+36 3 0.00 -1 0.332948 -1.674732 -0.422977 -1.889518
+37 3 0.00 1 0.332948 -1.640226 2.39965 -1.193097
+38 3 0.00 -1 0.332948 -1.640226 2.39965 -1.193097
+39 3 0.00 1 0.332948 2.018681 -2.373515 1.79163
+40 3 0.00 -1 0.332948 2.018681 -2.373515 1.79163
+41 3 0.00 1 0.332948 2.887596 2.006776 0.178976
+42 3 0.00 -1 0.332948 2.887596 2.006776 0.178976
+43 3 0.00 1 0.332948 0.98999 -1.251962 -2.705445
+44 3 0.00 -1 0.332948 0.98999 -1.251962 -2.705445
+45 3 0.00 1 0.332948 2.853997 -0.815965 -0.517029
+46 3 0.00 -1 0.332948 2.853997 -0.815965 -0.517029
+47 3 0.00 1 1.258000 -0.194028 2.057109 2.149677
+48 3 0.00 -1 1.258000 -0.194028 2.057109 2.149677
+49 3 0.00 1 1.258000 -0.628561 -0.13332 2.956089
+50 3 0.00 -1 1.258000 -0.628561 -0.13332 2.956089
+51 3 0.00 1 1.258000 -1.577458 -1.762557 1.513831
+52 3 0.00 -1 1.258000 -1.577458 -1.762557 1.513831
+53 3 0.00 1 1.258000 -2.091927 -1.201705 -0.735075
+54 3 0.00 -1 1.258000 -2.091927 -1.201705 -0.735075
+55 3 0.00 1 1.258000 -0.708477 2.617913 -0.098814
+56 3 0.00 -1 1.258000 -0.708477 2.617913 -0.098814
+57 3 0.00 1 1.258000 -1.657479 0.988336 -1.541308
+58 3 0.00 -1 1.258000 -1.657479 0.988336 -1.541308
+59 3 0.00 1 1.258000 0.686443 -1.959098 2.199962
+60 3 0.00 -1 1.258000 0.686443 -1.959098 2.199962
+61 3 0.00 1 1.258000 1.555434 2.421476 0.587223
+62 3 0.00 -1 1.258000 1.555434 2.421476 0.587223
+63 3 0.00 1 1.258000 -0.342371 -0.83747 -2.297482
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+77 3 0.00 1 1.543000 -1.075077 -2.344927 3.794588
+78 3 0.00 -1 1.543000 -1.075077 -2.344927 3.794588
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+80 3 0.00 -1 1.543000 -1.964103 1.711852 3.7533
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+82 3 0.00 -1 1.543000 0.318181 1.513571 4.444458
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+84 3 0.00 -1 1.543000 0.240412 4.286604 1.353234
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+86 3 0.00 -1 1.543000 2.024586 -3.82604 1.459412
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+92 3 0.00 -1 1.543000 -1.242407 3.214498 -2.375463
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+94 3 0.00 -1 1.543000 -3.006096 2.847556 -0.800517
+95 3 0.00 1 1.543000 1.420835 -0.48298 -3.906769
+96 3 0.00 -1 1.543000 1.420835 -0.48298 -3.906769
+97 3 0.00 1 1.543000 0.982976 -2.690326 -3.094098
+98 3 0.00 -1 1.543000 0.982976 -2.690326 -3.094098
+99 3 0.00 1 1.543000 3.860872 2.251751 1.280311
+100 3 0.00 -1 1.543000 3.860872 2.251751 1.280311
+101 3 0.00 1 1.543000 3.342182 2.816694 -0.986155
+102 3 0.00 -1 1.543000 3.342182 2.816694 -0.986155
diff --git a/examples/USER/eff/Auger-Adamantane/data.adamantane_ionized b/examples/USER/eff/Auger-Adamantane/data.adamantane_ionized
index 5bc22dcc2..17bbab695 100644
--- a/examples/USER/eff/Auger-Adamantane/data.adamantane_ionized
+++ b/examples/USER/eff/Auger-Adamantane/data.adamantane_ionized
@@ -1,118 +1,118 @@
Created by AJB
101 atoms
3 atom types
-50.0 50.0 xlo xhi
-50.0 50.0 ylo yhi
-50.0 50.0 zlo zhi
Masses
-1 12.01070 # C nuclei
-2 1.000794 # H nuclei
-3 1.000000 # electron
+1 12.01070 # C nuclei
+2 1.000794 # H nuclei
+3 1.000000 # electron
-Atoms
+Atoms
-1 1 0.22423 2.918607 1.015812 6 0 0.00
-2 1 -0.63445 1.31446 3.390303 6 0 0.00
-3 1 -0.670162 -1.590173 2.675707 6 0 0.00
-4 1 -2.586695 -2.037708 0.422846 6 0 0.00
-5 1 -1.729127 -0.435706 -1.953488 6 0 0.00
-6 1 -1.692867 2.468206 -1.236 6 0 0.00
-7 1 2.071281 -2.442011 1.834504 6 0 0.00
-8 1 2.965108 2.063979 0.175607 6 0 0.00
-9 1 1.013015 -1.288254 -2.791737 6 0 0.00
-10 1 2.931847 -0.84022 -0.540904 6 0 0.00
-11 2 -3.23707 -0.788493 -3.724286 1 0 0.00
-12 2 -4.691469 -1.429253 1.05608 1 0 0.00
-13 2 -2.657034 -4.253233 -0.113602 1 0 0.00
-14 2 -1.345725 -2.850372 4.543752 1 0 0.00
-15 2 -2.707861 1.976434 4.071194 1 0 0.00
-16 2 0.79423 1.672161 5.131751 1 0 0.00
-17 2 0.251667 5.202465 1.579125 1 0 0.00
-18 2 2.074796 -4.663951 1.320307 1 0 0.00
-19 2 3.542471 -2.144066 3.551451 1 0 0.00
-20 2 5.087753 -1.51102 -1.201338 1 0 0.00
-21 2 -1.077021 3.711707 -3.045901 1 0 0.00
-22 2 -3.783389 3.148492 -0.629227 1 0 0.00
-23 2 1.671766 -0.104421 -4.626344 1 0 0.00
-24 2 0.999815 -3.49189 -3.379184 1 0 0.00
-25 2 4.450647 2.434018 1.865941 1 0 0.00
-26 2 3.65466 3.300997 -1.612081 1 0 0.00
-27 3 -0.634804 1.31502 3.391634 0 -1 0.328405
-28 3 -0.670512 -1.590826 2.676675 0 -1 0.328107
-29 3 -2.587889 -2.038591 0.422899 0 -1 0.328405
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-32 3 2.072091 -2.443067 1.835165 0 -1 0.328405
-33 3 2.966303 2.064861 0.175553 0 -1 0.328405
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-35 3 2.932965 -0.840567 -0.541247 0 -1 0.328108
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-41 3 -1.722464 1.033139 -1.603613 0 -1 1.326095
-42 3 0.713852 -2.031645 2.263933 0 -1 1.326092
-43 3 1.613424 2.503259 0.59442 0 -1 1.326092
-44 3 -0.351222 -0.870483 -2.392027 0 -1 1.326098
-45 3 2.512477 -1.657113 0.657756 0 -1 1.3261
-46 3 2.965428 0.626295 -0.182887 0 -1 1.326099
-47 3 1.976186 -1.072464 -1.68666 0 -1 1.326101
-48 3 -2.952851 -0.722 -3.390526 0 -1 1.603792
-49 3 -4.265445 -1.534526 0.932369 0 -1 1.558563
-50 3 -2.625986 -3.810249 -0.010226 0 -1 1.558562
-51 3 -1.218394 -2.612849 4.191661 0 -1 1.603792
-52 3 -2.300135 1.839753 3.919625 0 -1 1.558507
-53 3 0.522041 1.594565 4.77431 0 -1 1.55862
-54 3 0.246496 4.772002 1.472951 0 -1 1.603792
-55 3 2.062319 -4.217199 1.410516 0 -1 1.558582
-56 3 3.245048 -2.186529 3.208486 0 -1 1.558537
-57 3 4.681408 -1.384588 -1.07686 0 -1 1.603791
-58 3 -1.184793 3.454906 -2.684898 0 -1 1.558565
-59 3 -3.365733 3.001032 -0.737405 0 -1 1.558559
-60 3 1.538708 -0.326106 -4.250794 0 -1 1.558551
-61 3 0.997214 -3.055912 -3.245768 0 -1 1.558563
-62 3 4.144833 2.349324 1.538532 0 -1 1.558524
-63 3 3.503398 3.047996 -1.264247 0 -1 1.558594
-64 3 0.224244 2.91979 1.016104 0 1 0.328107
-65 3 -0.634804 1.31502 3.391634 0 1 0.328405
-66 3 -0.670512 -1.590826 2.676675 0 1 0.328107
-67 3 -2.587889 -2.038591 0.422899 0 1 0.328405
-68 3 -1.729909 -0.435889 -1.954405 0 1 0.328107
-69 3 -1.693676 2.469262 -1.236661 0 1 0.328405
-70 3 2.072091 -2.443067 1.835165 0 1 0.328405
-71 3 2.966303 2.064861 0.175553 0 1 0.328405
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-74 3 -0.210743 2.123398 2.223462 0 1 1.326096
-75 3 -0.657351 -0.127988 3.052304 0 1 1.326096
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-83 3 2.512477 -1.657113 0.657756 0 1 1.3261
-84 3 2.965428 0.626295 -0.182887 0 1 1.326099
-85 3 1.976186 -1.072464 -1.68666 0 1 1.326101
-86 3 -2.952851 -0.722 -3.390526 0 1 1.603792
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-88 3 -2.625986 -3.810249 -0.010226 0 1 1.558562
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-92 3 0.246496 4.772002 1.472951 0 1 1.603792
-93 3 2.062319 -4.217199 1.410516 0 1 1.558582
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-97 3 -3.365733 3.001032 -0.737405 0 1 1.558559
-98 3 1.538708 -0.326106 -4.250794 0 1 1.558551
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-100 3 4.144833 2.349324 1.538532 0 1 1.558524
-101 3 3.503398 3.047996 -1.264247 0 1 1.558594
+1 1 6.00 0 0.000000 0.224230 2.918607 1.015812
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+5 1 6.00 0 0.000000 -1.729127 -0.435706 -1.953488
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+7 1 6.00 0 0.000000 2.071281 -2.442011 1.834504
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+9 1 6.00 0 0.000000 1.013015 -1.288254 -2.791737
+10 1 6.00 0 0.000000 2.931847 -0.840220 -0.540904
+11 2 1.00 0 0.000000 -3.237070 -0.788493 -3.724286
+12 2 1.00 0 0.000000 -4.691469 -1.429253 1.056080
+13 2 1.00 0 0.000000 -2.657034 -4.253233 -0.113602
+14 2 1.00 0 0.000000 -1.345725 -2.850372 4.543752
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+90 3 0.00 1 1.558507 -2.300135 1.839753 3.919625
+91 3 0.00 1 1.558620 0.522041 1.594565 4.774310
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+99 3 0.00 1 1.558563 0.997214 -3.055912 -3.245768
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diff --git a/examples/USER/eff/Auger-Adamantane/in.adamantane.min b/examples/USER/eff/Auger-Adamantane/in.adamantane.min
deleted file mode 100644
index 1fb1a5619..000000000
--- a/examples/USER/eff/Auger-Adamantane/in.adamantane.min
+++ /dev/null
@@ -1,29 +0,0 @@
-variable sname index adamantane
-log ${sname}.min.log
-
-units electron
-newton on
-#boundary p p p
-boundary f f f
-
-atom_style hybrid charge electron
-
-read_data data.${sname}
-
-pair_style eff/cut 500.0
-pair_coeff * *
-
-communicate single vel yes
-
-thermo 1
-thermo_style multi
-
-dump 1 all xyz 1 ${sname}.min.xyz
-dump 2 all custom 1 ${sname}.min.lammpstrj id type x y z radius fx fy fz rf
-
-min_style cg
-#min_modify line quadratic
-minimize 0 1.0e-5 10000 100000
-
-undump 1
-undump 2
diff --git a/examples/USER/eff/Auger-Adamantane/in.adamantane.nvt b/examples/USER/eff/Auger-Adamantane/in.adamantane.nvt
deleted file mode 100644
index 577634c50..000000000
--- a/examples/USER/eff/Auger-Adamantane/in.adamantane.nvt
+++ /dev/null
@@ -1,40 +0,0 @@
-variable sname index adamantane
-
-units electron
-newton on
-boundary f f f
-
-atom_style hybrid charge electron
-
-read_data data.${sname}
-
-pair_style eff/cut 500.0
-pair_coeff * *
-
-log ${sname}.min.log
-
-communicate single vel yes
-
-thermo 100
-thermo_style custom step etotal pe ke press vol temp
-
-min_style cg
-min_modify line quadratic
-minimize 0 1.0e-5 10000 100000
-
-velocity all create 300.0 4928459 rot yes dist gaussian
-
-reset_timestep 0
-log ${sname}.nvt.log
-
-timestep 0.001
-fix 1 all nvt/eff 300.0 300.0 1.0 chain yes
-compute eff_temp all temp/eff
-thermo_style custom step etotal pe ke press vol temp c_eff_temp
-dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z spin radius vx vy vz vr
-
-run 1000000
-
-unfix 1
-undump 1
-
diff --git a/examples/USER/eff/Auger-Adamantane/in.adamantane.spe b/examples/USER/eff/Auger-Adamantane/in.adamantane.spe
deleted file mode 100644
index 9880cb1cd..000000000
--- a/examples/USER/eff/Auger-Adamantane/in.adamantane.spe
+++ /dev/null
@@ -1,20 +0,0 @@
-variable sname index adamantane
-log ${sname}.spe.log
-
-units electron
-newton on
-boundary f f f
-
-atom_style hybrid charge electron
-
-read_data data.${sname}
-
-pair_style eff/cut 500.0
-pair_coeff * *
-
-communicate single vel yes
-
-thermo 1
-thermo_style multi
-
-run 0
diff --git a/examples/USER/eff/Auger-Adamantane/in.adamantane_ionized.nve b/examples/USER/eff/Auger-Adamantane/in.adamantane_ionized.nve
index dba7c3444..08ef9fc21 100644
--- a/examples/USER/eff/Auger-Adamantane/in.adamantane_ionized.nve
+++ b/examples/USER/eff/Auger-Adamantane/in.adamantane_ionized.nve
@@ -1,49 +1,51 @@
variable sname index adamantane_ionized
log ${sname}.nve.log
units electron
newton on
boundary f f f
-atom_style hybrid charge electron
+atom_style electron
read_data data.${sname}
-pair_style eff/cut 100.0
+pair_style eff/cut 100.0 0 0
pair_coeff * *
communicate single vel yes
+compute effTemp all temp/eff
+
thermo 1000
thermo_style custom step pe temp press
+thermo_modify temp effTemp
# Minimization
+min_style cg
+dump 1 all xyz 500 ${sname}.min.xyz
+dump 2 all custom 500 ${sname}.min.lammpstrj id type x y z spin eradius fx fy fz erforce
+min_modify line quadratic
+minimize 0.0 1.0e-5 10000 100000
-#min_style cg
-#dump 1 all xyz 500 ${sname}.min.xyz
-#dump 2 all custom 500 ${sname}.min.lammpstrj id type x y z spin radius fx fy fz rf
-#min_modify line quadratic
-#minimize 0.0 1.0e-5 10000 100000
-
-#undump 1
-#undump 2
+undump 1
+undump 2
#restart timestep
# set velocities for nve
#velocity all create 300.0 4928459 dist uniform
# NVE
timestep 0.001
fix 1 all nve/eff
dump 1 all xyz 1000 ${sname}.nve.xyz
-dump 2 all custom 1000 ${sname}.nve.lammpstrj id type x y z spin radius fx fy fz rf
+dump 2 all custom 1000 ${sname}.nve.lammpstrj id type x y z spin eradius fx fy fz erforce
#restart 1000 ${sname}.nve.restart1 ${sname}.nve.restart2
run 200000
unfix 1
undump 1
undump 2
diff --git a/examples/USER/eff/Auger-Adamantane/in.adamantane_ionized.nvt b/examples/USER/eff/Auger-Adamantane/in.adamantane_ionized.nvt
deleted file mode 100644
index 3752843c2..000000000
--- a/examples/USER/eff/Auger-Adamantane/in.adamantane_ionized.nvt
+++ /dev/null
@@ -1,50 +0,0 @@
-variable sname index adamantane_ionized
-log ${sname}.nvt.log
-
-units electron
-newton on
-boundary f f f
-
-atom_style hybrid charge electron
-
-read_data data.${sname}
-
-pair_style eff/cut 100.0 limit no
-pair_coeff * *
-
-communicate single vel yes
-
-thermo 1000
-thermo_style custom step pe temp press
-
-# Minimization
-
-#min_style cg
-#dump 1 all xyz 100 ${sname}.min.xyz
-#dump 2 all custom 100 ${sname}.min.lammpstrj id type x y z spin radius
-#min_modify line quadratic
-#minimize 0.0 1.0e-5 4000 10000
-
-#undump 1
-#undump 2
-
-restart timestep
-
-# set velocities for nvt
-velocity all create 300.0 4928459 dist uniform
-
-# NVE
-reset_timestep 0
-timestep 0.001
-
-fix 1 all nvt/eff 300.0 300.0 0.1 drag 0.2
-#dump 1 all xyz 1000 ${sname}.nvt.xyz
-dump 2 all custom 1000 ${sname}.nvt.lammpstrj id type x y z spin radius
-restart 1000 ${sname}.nvt.restart1 ${sname}.nvt.restart2
-
-run 200000
-
-unfix 1
-#undump 1
-undump 2
-
diff --git a/examples/USER/eff/Be-solid/README b/examples/USER/eff/Be-solid/README
index 097ff2c1d..75d3ddcbd 100644
--- a/examples/USER/eff/Be-solid/README
+++ b/examples/USER/eff/Be-solid/README
@@ -1,2 +1,3 @@
Be-solid.spe: beryllium bulk single point energy
+Beryllium in eFF and experiment exists as a hexagonal-close packed structure
diff --git a/examples/USER/eff/Be-solid/data.Be-solid b/examples/USER/eff/Be-solid/data.Be-solid
index f8878afa6..e13aebf73 100644
--- a/examples/USER/eff/Be-solid/data.Be-solid
+++ b/examples/USER/eff/Be-solid/data.Be-solid
@@ -1,20176 +1,20176 @@
Created by Be-solid.pl
20160 atoms
2 atom types
0.000000 64.288000 xlo xhi
0.000000 63.628618 ylo yhi
0.000000 63.225000 zlo zhi
Masses
1 9.012182
2 1.000000
Atoms
-1 1 1.148000 1.988394 1.756250 4.000000 0 0.000000
-2 1 3.444000 5.965183 1.756250 4.000000 0 0.000000
-3 1 1.148000 7.290779 5.268750 4.000000 0 0.000000
-4 1 3.444000 3.313991 5.268750 4.000000 0 0.000000
-5 1 1.148000 1.988394 8.781250 4.000000 0 0.000000
-6 1 3.444000 5.965183 8.781250 4.000000 0 0.000000
-7 1 1.148000 7.290779 12.293750 4.000000 0 0.000000
-8 1 3.444000 3.313991 12.293750 4.000000 0 0.000000
-9 1 1.148000 1.988394 15.806250 4.000000 0 0.000000
-10 1 3.444000 5.965183 15.806250 4.000000 0 0.000000
-11 1 1.148000 7.290779 19.318750 4.000000 0 0.000000
-12 1 3.444000 3.313991 19.318750 4.000000 0 0.000000
-13 1 1.148000 1.988394 22.831250 4.000000 0 0.000000
-14 1 3.444000 5.965183 22.831250 4.000000 0 0.000000
-15 1 1.148000 7.290779 26.343750 4.000000 0 0.000000
-16 1 3.444000 3.313991 26.343750 4.000000 0 0.000000
-17 1 1.148000 1.988394 29.856250 4.000000 0 0.000000
-18 1 3.444000 5.965183 29.856250 4.000000 0 0.000000
-19 1 1.148000 7.290779 33.368750 4.000000 0 0.000000
-20 1 3.444000 3.313991 33.368750 4.000000 0 0.000000
-21 1 1.148000 1.988394 36.881250 4.000000 0 0.000000
-22 1 3.444000 5.965183 36.881250 4.000000 0 0.000000
-23 1 1.148000 7.290779 40.393750 4.000000 0 0.000000
-24 1 3.444000 3.313991 40.393750 4.000000 0 0.000000
-25 1 1.148000 1.988394 43.906250 4.000000 0 0.000000
-26 1 3.444000 5.965183 43.906250 4.000000 0 0.000000
-27 1 1.148000 7.290779 47.418750 4.000000 0 0.000000
-28 1 3.444000 3.313991 47.418750 4.000000 0 0.000000
-29 1 1.148000 1.988394 50.931250 4.000000 0 0.000000
-30 1 3.444000 5.965183 50.931250 4.000000 0 0.000000
-31 1 1.148000 7.290779 54.443750 4.000000 0 0.000000
-32 1 3.444000 3.313991 54.443750 4.000000 0 0.000000
-33 1 1.148000 1.988394 57.956250 4.000000 0 0.000000
-34 1 3.444000 5.965183 57.956250 4.000000 0 0.000000
-35 1 1.148000 7.290779 61.468750 4.000000 0 0.000000
-36 1 3.444000 3.313991 61.468750 4.000000 0 0.000000
-37 1 1.148000 9.941972 1.756250 4.000000 0 0.000000
-38 1 3.444000 13.918760 1.756250 4.000000 0 0.000000
-39 1 1.148000 15.244357 5.268750 4.000000 0 0.000000
-40 1 3.444000 11.267568 5.268750 4.000000 0 0.000000
-41 1 1.148000 9.941972 8.781250 4.000000 0 0.000000
-42 1 3.444000 13.918760 8.781250 4.000000 0 0.000000
-43 1 1.148000 15.244357 12.293750 4.000000 0 0.000000
-44 1 3.444000 11.267568 12.293750 4.000000 0 0.000000
-45 1 1.148000 9.941972 15.806250 4.000000 0 0.000000
-46 1 3.444000 13.918760 15.806250 4.000000 0 0.000000
-47 1 1.148000 15.244357 19.318750 4.000000 0 0.000000
-48 1 3.444000 11.267568 19.318750 4.000000 0 0.000000
-49 1 1.148000 9.941972 22.831250 4.000000 0 0.000000
-50 1 3.444000 13.918760 22.831250 4.000000 0 0.000000
-51 1 1.148000 15.244357 26.343750 4.000000 0 0.000000
-52 1 3.444000 11.267568 26.343750 4.000000 0 0.000000
-53 1 1.148000 9.941972 29.856250 4.000000 0 0.000000
-54 1 3.444000 13.918760 29.856250 4.000000 0 0.000000
-55 1 1.148000 15.244357 33.368750 4.000000 0 0.000000
-56 1 3.444000 11.267568 33.368750 4.000000 0 0.000000
-57 1 1.148000 9.941972 36.881250 4.000000 0 0.000000
-58 1 3.444000 13.918760 36.881250 4.000000 0 0.000000
-59 1 1.148000 15.244357 40.393750 4.000000 0 0.000000
-60 1 3.444000 11.267568 40.393750 4.000000 0 0.000000
-61 1 1.148000 9.941972 43.906250 4.000000 0 0.000000
-62 1 3.444000 13.918760 43.906250 4.000000 0 0.000000
-63 1 1.148000 15.244357 47.418750 4.000000 0 0.000000
-64 1 3.444000 11.267568 47.418750 4.000000 0 0.000000
-65 1 1.148000 9.941972 50.931250 4.000000 0 0.000000
-66 1 3.444000 13.918760 50.931250 4.000000 0 0.000000
-67 1 1.148000 15.244357 54.443750 4.000000 0 0.000000
-68 1 3.444000 11.267568 54.443750 4.000000 0 0.000000
-69 1 1.148000 9.941972 57.956250 4.000000 0 0.000000
-70 1 3.444000 13.918760 57.956250 4.000000 0 0.000000
-71 1 1.148000 15.244357 61.468750 4.000000 0 0.000000
-72 1 3.444000 11.267568 61.468750 4.000000 0 0.000000
-73 1 1.148000 17.895549 1.756250 4.000000 0 0.000000
-74 1 3.444000 21.872338 1.756250 4.000000 0 0.000000
-75 1 1.148000 23.197934 5.268750 4.000000 0 0.000000
-76 1 3.444000 19.221145 5.268750 4.000000 0 0.000000
-77 1 1.148000 17.895549 8.781250 4.000000 0 0.000000
-78 1 3.444000 21.872338 8.781250 4.000000 0 0.000000
-79 1 1.148000 23.197934 12.293750 4.000000 0 0.000000
-80 1 3.444000 19.221145 12.293750 4.000000 0 0.000000
-81 1 1.148000 17.895549 15.806250 4.000000 0 0.000000
-82 1 3.444000 21.872338 15.806250 4.000000 0 0.000000
-83 1 1.148000 23.197934 19.318750 4.000000 0 0.000000
-84 1 3.444000 19.221145 19.318750 4.000000 0 0.000000
-85 1 1.148000 17.895549 22.831250 4.000000 0 0.000000
-86 1 3.444000 21.872338 22.831250 4.000000 0 0.000000
-87 1 1.148000 23.197934 26.343750 4.000000 0 0.000000
-88 1 3.444000 19.221145 26.343750 4.000000 0 0.000000
-89 1 1.148000 17.895549 29.856250 4.000000 0 0.000000
-90 1 3.444000 21.872338 29.856250 4.000000 0 0.000000
-91 1 1.148000 23.197934 33.368750 4.000000 0 0.000000
-92 1 3.444000 19.221145 33.368750 4.000000 0 0.000000
-93 1 1.148000 17.895549 36.881250 4.000000 0 0.000000
-94 1 3.444000 21.872338 36.881250 4.000000 0 0.000000
-95 1 1.148000 23.197934 40.393750 4.000000 0 0.000000
-96 1 3.444000 19.221145 40.393750 4.000000 0 0.000000
-97 1 1.148000 17.895549 43.906250 4.000000 0 0.000000
-98 1 3.444000 21.872338 43.906250 4.000000 0 0.000000
-99 1 1.148000 23.197934 47.418750 4.000000 0 0.000000
-100 1 3.444000 19.221145 47.418750 4.000000 0 0.000000
-101 1 1.148000 17.895549 50.931250 4.000000 0 0.000000
-102 1 3.444000 21.872338 50.931250 4.000000 0 0.000000
-103 1 1.148000 23.197934 54.443750 4.000000 0 0.000000
-104 1 3.444000 19.221145 54.443750 4.000000 0 0.000000
-105 1 1.148000 17.895549 57.956250 4.000000 0 0.000000
-106 1 3.444000 21.872338 57.956250 4.000000 0 0.000000
-107 1 1.148000 23.197934 61.468750 4.000000 0 0.000000
-108 1 3.444000 19.221145 61.468750 4.000000 0 0.000000
-109 1 1.148000 25.849126 1.756250 4.000000 0 0.000000
-110 1 3.444000 29.825915 1.756250 4.000000 0 0.000000
-111 1 1.148000 31.151511 5.268750 4.000000 0 0.000000
-112 1 3.444000 27.174722 5.268750 4.000000 0 0.000000
-113 1 1.148000 25.849126 8.781250 4.000000 0 0.000000
-114 1 3.444000 29.825915 8.781250 4.000000 0 0.000000
-115 1 1.148000 31.151511 12.293750 4.000000 0 0.000000
-116 1 3.444000 27.174722 12.293750 4.000000 0 0.000000
-117 1 1.148000 25.849126 15.806250 4.000000 0 0.000000
-118 1 3.444000 29.825915 15.806250 4.000000 0 0.000000
-119 1 1.148000 31.151511 19.318750 4.000000 0 0.000000
-120 1 3.444000 27.174722 19.318750 4.000000 0 0.000000
-121 1 1.148000 25.849126 22.831250 4.000000 0 0.000000
-122 1 3.444000 29.825915 22.831250 4.000000 0 0.000000
-123 1 1.148000 31.151511 26.343750 4.000000 0 0.000000
-124 1 3.444000 27.174722 26.343750 4.000000 0 0.000000
-125 1 1.148000 25.849126 29.856250 4.000000 0 0.000000
-126 1 3.444000 29.825915 29.856250 4.000000 0 0.000000
-127 1 1.148000 31.151511 33.368750 4.000000 0 0.000000
-128 1 3.444000 27.174722 33.368750 4.000000 0 0.000000
-129 1 1.148000 25.849126 36.881250 4.000000 0 0.000000
-130 1 3.444000 29.825915 36.881250 4.000000 0 0.000000
-131 1 1.148000 31.151511 40.393750 4.000000 0 0.000000
-132 1 3.444000 27.174722 40.393750 4.000000 0 0.000000
-133 1 1.148000 25.849126 43.906250 4.000000 0 0.000000
-134 1 3.444000 29.825915 43.906250 4.000000 0 0.000000
-135 1 1.148000 31.151511 47.418750 4.000000 0 0.000000
-136 1 3.444000 27.174722 47.418750 4.000000 0 0.000000
-137 1 1.148000 25.849126 50.931250 4.000000 0 0.000000
-138 1 3.444000 29.825915 50.931250 4.000000 0 0.000000
-139 1 1.148000 31.151511 54.443750 4.000000 0 0.000000
-140 1 3.444000 27.174722 54.443750 4.000000 0 0.000000
-141 1 1.148000 25.849126 57.956250 4.000000 0 0.000000
-142 1 3.444000 29.825915 57.956250 4.000000 0 0.000000
-143 1 1.148000 31.151511 61.468750 4.000000 0 0.000000
-144 1 3.444000 27.174722 61.468750 4.000000 0 0.000000
-145 1 1.148000 33.802704 1.756250 4.000000 0 0.000000
-146 1 3.444000 37.779492 1.756250 4.000000 0 0.000000
-147 1 1.148000 39.105088 5.268750 4.000000 0 0.000000
-148 1 3.444000 35.128300 5.268750 4.000000 0 0.000000
-149 1 1.148000 33.802704 8.781250 4.000000 0 0.000000
-150 1 3.444000 37.779492 8.781250 4.000000 0 0.000000
-151 1 1.148000 39.105088 12.293750 4.000000 0 0.000000
-152 1 3.444000 35.128300 12.293750 4.000000 0 0.000000
-153 1 1.148000 33.802704 15.806250 4.000000 0 0.000000
-154 1 3.444000 37.779492 15.806250 4.000000 0 0.000000
-155 1 1.148000 39.105088 19.318750 4.000000 0 0.000000
-156 1 3.444000 35.128300 19.318750 4.000000 0 0.000000
-157 1 1.148000 33.802704 22.831250 4.000000 0 0.000000
-158 1 3.444000 37.779492 22.831250 4.000000 0 0.000000
-159 1 1.148000 39.105088 26.343750 4.000000 0 0.000000
-160 1 3.444000 35.128300 26.343750 4.000000 0 0.000000
-161 1 1.148000 33.802704 29.856250 4.000000 0 0.000000
-162 1 3.444000 37.779492 29.856250 4.000000 0 0.000000
-163 1 1.148000 39.105088 33.368750 4.000000 0 0.000000
-164 1 3.444000 35.128300 33.368750 4.000000 0 0.000000
-165 1 1.148000 33.802704 36.881250 4.000000 0 0.000000
-166 1 3.444000 37.779492 36.881250 4.000000 0 0.000000
-167 1 1.148000 39.105088 40.393750 4.000000 0 0.000000
-168 1 3.444000 35.128300 40.393750 4.000000 0 0.000000
-169 1 1.148000 33.802704 43.906250 4.000000 0 0.000000
-170 1 3.444000 37.779492 43.906250 4.000000 0 0.000000
-171 1 1.148000 39.105088 47.418750 4.000000 0 0.000000
-172 1 3.444000 35.128300 47.418750 4.000000 0 0.000000
-173 1 1.148000 33.802704 50.931250 4.000000 0 0.000000
-174 1 3.444000 37.779492 50.931250 4.000000 0 0.000000
-175 1 1.148000 39.105088 54.443750 4.000000 0 0.000000
-176 1 3.444000 35.128300 54.443750 4.000000 0 0.000000
-177 1 1.148000 33.802704 57.956250 4.000000 0 0.000000
-178 1 3.444000 37.779492 57.956250 4.000000 0 0.000000
-179 1 1.148000 39.105088 61.468750 4.000000 0 0.000000
-180 1 3.444000 35.128300 61.468750 4.000000 0 0.000000
-181 1 1.148000 41.756281 1.756250 4.000000 0 0.000000
-182 1 3.444000 45.733070 1.756250 4.000000 0 0.000000
-183 1 1.148000 47.058666 5.268750 4.000000 0 0.000000
-184 1 3.444000 43.081877 5.268750 4.000000 0 0.000000
-185 1 1.148000 41.756281 8.781250 4.000000 0 0.000000
-186 1 3.444000 45.733070 8.781250 4.000000 0 0.000000
-187 1 1.148000 47.058666 12.293750 4.000000 0 0.000000
-188 1 3.444000 43.081877 12.293750 4.000000 0 0.000000
-189 1 1.148000 41.756281 15.806250 4.000000 0 0.000000
-190 1 3.444000 45.733070 15.806250 4.000000 0 0.000000
-191 1 1.148000 47.058666 19.318750 4.000000 0 0.000000
-192 1 3.444000 43.081877 19.318750 4.000000 0 0.000000
-193 1 1.148000 41.756281 22.831250 4.000000 0 0.000000
-194 1 3.444000 45.733070 22.831250 4.000000 0 0.000000
-195 1 1.148000 47.058666 26.343750 4.000000 0 0.000000
-196 1 3.444000 43.081877 26.343750 4.000000 0 0.000000
-197 1 1.148000 41.756281 29.856250 4.000000 0 0.000000
-198 1 3.444000 45.733070 29.856250 4.000000 0 0.000000
-199 1 1.148000 47.058666 33.368750 4.000000 0 0.000000
-200 1 3.444000 43.081877 33.368750 4.000000 0 0.000000
-201 1 1.148000 41.756281 36.881250 4.000000 0 0.000000
-202 1 3.444000 45.733070 36.881250 4.000000 0 0.000000
-203 1 1.148000 47.058666 40.393750 4.000000 0 0.000000
-204 1 3.444000 43.081877 40.393750 4.000000 0 0.000000
-205 1 1.148000 41.756281 43.906250 4.000000 0 0.000000
-206 1 3.444000 45.733070 43.906250 4.000000 0 0.000000
-207 1 1.148000 47.058666 47.418750 4.000000 0 0.000000
-208 1 3.444000 43.081877 47.418750 4.000000 0 0.000000
-209 1 1.148000 41.756281 50.931250 4.000000 0 0.000000
-210 1 3.444000 45.733070 50.931250 4.000000 0 0.000000
-211 1 1.148000 47.058666 54.443750 4.000000 0 0.000000
-212 1 3.444000 43.081877 54.443750 4.000000 0 0.000000
-213 1 1.148000 41.756281 57.956250 4.000000 0 0.000000
-214 1 3.444000 45.733070 57.956250 4.000000 0 0.000000
-215 1 1.148000 47.058666 61.468750 4.000000 0 0.000000
-216 1 3.444000 43.081877 61.468750 4.000000 0 0.000000
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-218 1 3.444000 53.686647 1.756250 4.000000 0 0.000000
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-240 1 3.444000 51.035454 40.393750 4.000000 0 0.000000
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-245 1 1.148000 49.709858 50.931250 4.000000 0 0.000000
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-250 1 3.444000 53.686647 57.956250 4.000000 0 0.000000
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-252 1 3.444000 51.035454 61.468750 4.000000 0 0.000000
-253 1 1.148000 57.663435 1.756250 4.000000 0 0.000000
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-256 1 3.444000 58.989032 5.268750 4.000000 0 0.000000
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-260 1 3.444000 58.989032 12.293750 4.000000 0 0.000000
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+19998 2 0.000000 -1.000000 2.500000 58.548000 45.733070 47.418750
+19999 2 0.000000 1 2.500000 60.844000 41.756281 47.418750
+20000 2 0.000000 -1 2.500000 60.844000 41.756281 47.418750
+20001 2 0.000000 1 2.500000 63.140000 43.081877 50.931250
+20002 2 0.000000 -1 2.500000 63.140000 43.081877 50.931250
+20003 2 0.000000 1 2.500000 1.148000 47.058666 50.931250
+20004 2 0.000000 -1 2.500000 1.148000 47.058666 50.931250
+20005 2 0.000000 1 2.500000 58.548000 45.733070 54.443750
+20006 2 0.000000 -1.000000 2.500000 58.548000 45.733070 54.443750
+20007 2 0.000000 1 2.500000 60.844000 41.756281 54.443750
+20008 2 0.000000 -1 2.500000 60.844000 41.756281 54.443750
+20009 2 0.000000 1 2.500000 63.140000 43.081877 57.956250
+20010 2 0.000000 -1 2.500000 63.140000 43.081877 57.956250
+20011 2 0.000000 1 2.500000 1.148000 47.058666 57.956250
+20012 2 0.000000 -1 2.500000 1.148000 47.058666 57.956250
+20013 2 0.000000 1 2.500000 58.548000 45.733070 61.468750
+20014 2 0.000000 -1.000000 2.500000 58.548000 45.733070 61.468750
+20015 2 0.000000 1 2.500000 60.844000 41.756281 61.468750
+20016 2 0.000000 -1 2.500000 60.844000 41.756281 61.468750
+20017 2 0.000000 1 2.500000 63.140000 51.035454 1.756250
+20018 2 0.000000 -1 2.500000 63.140000 51.035454 1.756250
+20019 2 0.000000 1 2.500000 1.148000 55.012243 1.756250
+20020 2 0.000000 -1 2.500000 1.148000 55.012243 1.756250
+20021 2 0.000000 1 2.500000 58.548000 53.686647 5.268750
+20022 2 0.000000 -1.000000 2.500000 58.548000 53.686647 5.268750
+20023 2 0.000000 1 2.500000 60.844000 49.709858 5.268750
+20024 2 0.000000 -1 2.500000 60.844000 49.709858 5.268750
+20025 2 0.000000 1 2.500000 63.140000 51.035454 8.781250
+20026 2 0.000000 -1 2.500000 63.140000 51.035454 8.781250
+20027 2 0.000000 1 2.500000 1.148000 55.012243 8.781250
+20028 2 0.000000 -1 2.500000 1.148000 55.012243 8.781250
+20029 2 0.000000 1 2.500000 58.548000 53.686647 12.293750
+20030 2 0.000000 -1.000000 2.500000 58.548000 53.686647 12.293750
+20031 2 0.000000 1 2.500000 60.844000 49.709858 12.293750
+20032 2 0.000000 -1 2.500000 60.844000 49.709858 12.293750
+20033 2 0.000000 1 2.500000 63.140000 51.035454 15.806250
+20034 2 0.000000 -1 2.500000 63.140000 51.035454 15.806250
+20035 2 0.000000 1 2.500000 1.148000 55.012243 15.806250
+20036 2 0.000000 -1 2.500000 1.148000 55.012243 15.806250
+20037 2 0.000000 1 2.500000 58.548000 53.686647 19.318750
+20038 2 0.000000 -1.000000 2.500000 58.548000 53.686647 19.318750
+20039 2 0.000000 1 2.500000 60.844000 49.709858 19.318750
+20040 2 0.000000 -1 2.500000 60.844000 49.709858 19.318750
+20041 2 0.000000 1 2.500000 63.140000 51.035454 22.831250
+20042 2 0.000000 -1 2.500000 63.140000 51.035454 22.831250
+20043 2 0.000000 1 2.500000 1.148000 55.012243 22.831250
+20044 2 0.000000 -1 2.500000 1.148000 55.012243 22.831250
+20045 2 0.000000 1 2.500000 58.548000 53.686647 26.343750
+20046 2 0.000000 -1.000000 2.500000 58.548000 53.686647 26.343750
+20047 2 0.000000 1 2.500000 60.844000 49.709858 26.343750
+20048 2 0.000000 -1 2.500000 60.844000 49.709858 26.343750
+20049 2 0.000000 1 2.500000 63.140000 51.035454 29.856250
+20050 2 0.000000 -1 2.500000 63.140000 51.035454 29.856250
+20051 2 0.000000 1 2.500000 1.148000 55.012243 29.856250
+20052 2 0.000000 -1 2.500000 1.148000 55.012243 29.856250
+20053 2 0.000000 1 2.500000 58.548000 53.686647 33.368750
+20054 2 0.000000 -1.000000 2.500000 58.548000 53.686647 33.368750
+20055 2 0.000000 1 2.500000 60.844000 49.709858 33.368750
+20056 2 0.000000 -1 2.500000 60.844000 49.709858 33.368750
+20057 2 0.000000 1 2.500000 63.140000 51.035454 36.881250
+20058 2 0.000000 -1 2.500000 63.140000 51.035454 36.881250
+20059 2 0.000000 1 2.500000 1.148000 55.012243 36.881250
+20060 2 0.000000 -1 2.500000 1.148000 55.012243 36.881250
+20061 2 0.000000 1 2.500000 58.548000 53.686647 40.393750
+20062 2 0.000000 -1.000000 2.500000 58.548000 53.686647 40.393750
+20063 2 0.000000 1 2.500000 60.844000 49.709858 40.393750
+20064 2 0.000000 -1 2.500000 60.844000 49.709858 40.393750
+20065 2 0.000000 1 2.500000 63.140000 51.035454 43.906250
+20066 2 0.000000 -1 2.500000 63.140000 51.035454 43.906250
+20067 2 0.000000 1 2.500000 1.148000 55.012243 43.906250
+20068 2 0.000000 -1 2.500000 1.148000 55.012243 43.906250
+20069 2 0.000000 1 2.500000 58.548000 53.686647 47.418750
+20070 2 0.000000 -1.000000 2.500000 58.548000 53.686647 47.418750
+20071 2 0.000000 1 2.500000 60.844000 49.709858 47.418750
+20072 2 0.000000 -1 2.500000 60.844000 49.709858 47.418750
+20073 2 0.000000 1 2.500000 63.140000 51.035454 50.931250
+20074 2 0.000000 -1 2.500000 63.140000 51.035454 50.931250
+20075 2 0.000000 1 2.500000 1.148000 55.012243 50.931250
+20076 2 0.000000 -1 2.500000 1.148000 55.012243 50.931250
+20077 2 0.000000 1 2.500000 58.548000 53.686647 54.443750
+20078 2 0.000000 -1.000000 2.500000 58.548000 53.686647 54.443750
+20079 2 0.000000 1 2.500000 60.844000 49.709858 54.443750
+20080 2 0.000000 -1 2.500000 60.844000 49.709858 54.443750
+20081 2 0.000000 1 2.500000 63.140000 51.035454 57.956250
+20082 2 0.000000 -1 2.500000 63.140000 51.035454 57.956250
+20083 2 0.000000 1 2.500000 1.148000 55.012243 57.956250
+20084 2 0.000000 -1 2.500000 1.148000 55.012243 57.956250
+20085 2 0.000000 1 2.500000 58.548000 53.686647 61.468750
+20086 2 0.000000 -1.000000 2.500000 58.548000 53.686647 61.468750
+20087 2 0.000000 1 2.500000 60.844000 49.709858 61.468750
+20088 2 0.000000 -1 2.500000 60.844000 49.709858 61.468750
+20089 2 0.000000 1 2.500000 63.140000 58.989032 1.756250
+20090 2 0.000000 -1 2.500000 63.140000 58.989032 1.756250
+20091 2 0.000000 1 2.500000 1.148000 62.965820 1.756250
+20092 2 0.000000 -1 2.500000 1.148000 62.965820 1.756250
+20093 2 0.000000 1 2.500000 58.548000 61.640224 5.268750
+20094 2 0.000000 -1.000000 2.500000 58.548000 61.640224 5.268750
+20095 2 0.000000 1 2.500000 60.844000 57.663435 5.268750
+20096 2 0.000000 -1 2.500000 60.844000 57.663435 5.268750
+20097 2 0.000000 1 2.500000 63.140000 58.989032 8.781250
+20098 2 0.000000 -1 2.500000 63.140000 58.989032 8.781250
+20099 2 0.000000 1 2.500000 1.148000 62.965820 8.781250
+20100 2 0.000000 -1 2.500000 1.148000 62.965820 8.781250
+20101 2 0.000000 1 2.500000 58.548000 61.640224 12.293750
+20102 2 0.000000 -1.000000 2.500000 58.548000 61.640224 12.293750
+20103 2 0.000000 1 2.500000 60.844000 57.663435 12.293750
+20104 2 0.000000 -1 2.500000 60.844000 57.663435 12.293750
+20105 2 0.000000 1 2.500000 63.140000 58.989032 15.806250
+20106 2 0.000000 -1 2.500000 63.140000 58.989032 15.806250
+20107 2 0.000000 1 2.500000 1.148000 62.965820 15.806250
+20108 2 0.000000 -1 2.500000 1.148000 62.965820 15.806250
+20109 2 0.000000 1 2.500000 58.548000 61.640224 19.318750
+20110 2 0.000000 -1.000000 2.500000 58.548000 61.640224 19.318750
+20111 2 0.000000 1 2.500000 60.844000 57.663435 19.318750
+20112 2 0.000000 -1 2.500000 60.844000 57.663435 19.318750
+20113 2 0.000000 1 2.500000 63.140000 58.989032 22.831250
+20114 2 0.000000 -1 2.500000 63.140000 58.989032 22.831250
+20115 2 0.000000 1 2.500000 1.148000 62.965820 22.831250
+20116 2 0.000000 -1 2.500000 1.148000 62.965820 22.831250
+20117 2 0.000000 1 2.500000 58.548000 61.640224 26.343750
+20118 2 0.000000 -1.000000 2.500000 58.548000 61.640224 26.343750
+20119 2 0.000000 1 2.500000 60.844000 57.663435 26.343750
+20120 2 0.000000 -1 2.500000 60.844000 57.663435 26.343750
+20121 2 0.000000 1 2.500000 63.140000 58.989032 29.856250
+20122 2 0.000000 -1 2.500000 63.140000 58.989032 29.856250
+20123 2 0.000000 1 2.500000 1.148000 62.965820 29.856250
+20124 2 0.000000 -1 2.500000 1.148000 62.965820 29.856250
+20125 2 0.000000 1 2.500000 58.548000 61.640224 33.368750
+20126 2 0.000000 -1.000000 2.500000 58.548000 61.640224 33.368750
+20127 2 0.000000 1 2.500000 60.844000 57.663435 33.368750
+20128 2 0.000000 -1 2.500000 60.844000 57.663435 33.368750
+20129 2 0.000000 1 2.500000 63.140000 58.989032 36.881250
+20130 2 0.000000 -1 2.500000 63.140000 58.989032 36.881250
+20131 2 0.000000 1 2.500000 1.148000 62.965820 36.881250
+20132 2 0.000000 -1 2.500000 1.148000 62.965820 36.881250
+20133 2 0.000000 1 2.500000 58.548000 61.640224 40.393750
+20134 2 0.000000 -1.000000 2.500000 58.548000 61.640224 40.393750
+20135 2 0.000000 1 2.500000 60.844000 57.663435 40.393750
+20136 2 0.000000 -1 2.500000 60.844000 57.663435 40.393750
+20137 2 0.000000 1 2.500000 63.140000 58.989032 43.906250
+20138 2 0.000000 -1 2.500000 63.140000 58.989032 43.906250
+20139 2 0.000000 1 2.500000 1.148000 62.965820 43.906250
+20140 2 0.000000 -1 2.500000 1.148000 62.965820 43.906250
+20141 2 0.000000 1 2.500000 58.548000 61.640224 47.418750
+20142 2 0.000000 -1.000000 2.500000 58.548000 61.640224 47.418750
+20143 2 0.000000 1 2.500000 60.844000 57.663435 47.418750
+20144 2 0.000000 -1 2.500000 60.844000 57.663435 47.418750
+20145 2 0.000000 1 2.500000 63.140000 58.989032 50.931250
+20146 2 0.000000 -1 2.500000 63.140000 58.989032 50.931250
+20147 2 0.000000 1 2.500000 1.148000 62.965820 50.931250
+20148 2 0.000000 -1 2.500000 1.148000 62.965820 50.931250
+20149 2 0.000000 1 2.500000 58.548000 61.640224 54.443750
+20150 2 0.000000 -1.000000 2.500000 58.548000 61.640224 54.443750
+20151 2 0.000000 1 2.500000 60.844000 57.663435 54.443750
+20152 2 0.000000 -1 2.500000 60.844000 57.663435 54.443750
+20153 2 0.000000 1 2.500000 63.140000 58.989032 57.956250
+20154 2 0.000000 -1 2.500000 63.140000 58.989032 57.956250
+20155 2 0.000000 1 2.500000 1.148000 62.965820 57.956250
+20156 2 0.000000 -1 2.500000 1.148000 62.965820 57.956250
+20157 2 0.000000 1 2.500000 58.548000 61.640224 61.468750
+20158 2 0.000000 -1.000000 2.500000 58.548000 61.640224 61.468750
+20159 2 0.000000 1 2.500000 60.844000 57.663435 61.468750
+20160 2 0.000000 -1 2.500000 60.844000 57.663435 61.468750
diff --git a/examples/USER/eff/Be-solid/in.Be-solid.spe b/examples/USER/eff/Be-solid/in.Be-solid.spe
index a1f95d33c..c07e1a132 100644
--- a/examples/USER/eff/Be-solid/in.Be-solid.spe
+++ b/examples/USER/eff/Be-solid/in.Be-solid.spe
@@ -1,20 +1,30 @@
variable sname index Be-solid
log ${sname}.spe.log
units electron
newton on
boundary p p p
-atom_style hybrid charge electron
+atom_style electron
read_data data.${sname}
-pair_style eff/cut 31.6125 limit yes
+pair_style eff/cut 31.6125 0 0
pair_coeff * *
+communicate single vel yes
+
neigh_modify one 10000 page 100000
-dump 1 all custom 1 ${sname}.spe.lammpstrj id type x y z spin radius
+compute effTemp all temp/eff
+
+thermo 10
+thermo_style custom step etotal pe ke temp press
+thermo_modify temp effTemp
+
+dump 1 all custom 1 ${sname}.spe.lammpstrj id type x y z spin eradius
+
+fix 1 all nve/eff
-run 0
+run 0
diff --git a/examples/USER/eff/CH4/README b/examples/USER/eff/CH4/README
index 207633bca..20714b24c 100644
--- a/examples/USER/eff/CH4/README
+++ b/examples/USER/eff/CH4/README
@@ -1,2 +1,2 @@
-Methane, core electron ionization and normal molecule (spe, min, dynamics).
+Methane, valence electron ionization and full molecule tests (spe, min, dynamics).
Note: electron mass set to 1
diff --git a/examples/USER/eff/CH4/data.ch4 b/examples/USER/eff/CH4/data.ch4
index d715ef301..ebe29be4e 100644
--- a/examples/USER/eff/CH4/data.ch4
+++ b/examples/USER/eff/CH4/data.ch4
@@ -1,32 +1,32 @@
Created by AJB
15 atoms
3 atom types
-500.0 500.0 xlo xhi
-500.0 500.0 ylo yhi
-500.0 500.0 zlo zhi
Masses
1 12.01070 # C nuclei mass
2 1.000794 # H nuclei mass
3 1.000000 # electron mass
Atoms
-#tag|type|x|y|z|q|spin|r
-1 1 0.0 0.0 0.0 6.0 0 0.0
-2 2 1.0 1.0 1.0 1.0 0 0.0
-3 2 -1.0 -1.0 1.0 1.0 0 0.0
-4 2 1.0 -1.0 -1.0 1.0 0 0.0
-5 2 -1.0 1.0 -1.0 1.0 0 0.0
-6 3 0.0 0.0 0.0 0.0 -1 0.5
-7 3 1.0 1.0 1.0 0.0 -1 1.0
-8 3 -1.0 -1.0 1.0 0.0 -1 1.0
-9 3 1.0 -1.0 -1.0 0.0 -1 1.0
-10 3 -1.0 1.0 -1.0 0.0 -1 1.0
-11 3 0.0 0.0 0.0 0.0 1 0.5
-12 3 1.0 1.0 1.0 0.0 1 1.0
-13 3 -1.0 -1.0 1.0 0.0 1 1.0
-14 3 1.0 -1.0 -1.0 0.0 1 1.0
-15 3 -1.0 1.0 -1.0 0.0 1 1.0
+#id|type|q|spin|eradius|x|y|z|
+1 1 6.0 0 0.0 0.0 0.0 0.0
+2 2 1.0 0 0.0 1.0 1.0 1.0
+3 2 1.0 0 0.0 -1.0 -1.0 1.0
+4 2 1.0 0 0.0 1.0 -1.0 -1.0
+5 2 1.0 0 0.0 -1.0 1.0 -1.0
+6 3 0.0 -1 0.5 0.0 0.0 0.0
+7 3 0.0 -1 1.0 1.0 1.0 1.0
+8 3 0.0 -1 1.0 -1.0 -1.0 1.0
+9 3 0.0 -1 1.0 1.0 -1.0 -1.0
+10 3 0.0 -1 1.0 -1.0 1.0 -1.0
+11 3 0.0 1 0.5 0.0 0.0 0.0
+12 3 0.0 1 1.0 1.0 1.0 1.0
+13 3 0.0 1 1.0 -1.0 -1.0 1.0
+14 3 0.0 1 1.0 1.0 -1.0 -1.0
+15 3 0.0 1 1.0 -1.0 1.0 -1.0
diff --git a/examples/USER/eff/CH4/data.ch4_ionized b/examples/USER/eff/CH4/data.ch4_ionized
index 750504983..8c21a281a 100644
--- a/examples/USER/eff/CH4/data.ch4_ionized
+++ b/examples/USER/eff/CH4/data.ch4_ionized
@@ -1,32 +1,31 @@
Created by AJB
14 atoms
3 atom types
-5000.0 5000.0 xlo xhi
-5000.0 5000.0 ylo yhi
-5000.0 5000.0 zlo zhi
Masses
1 12.01070 # C nuclei mass
2 1.000794 # H nuclei mass
3 1.000000 # electron mass
Atoms
-1 1 0.000000 -0.000000 0.000000 6.000000 0 0.0
-2 2 1.247211 1.247211 1.247211 1.000000 0 0.0
-3 2 -1.247211 -1.247211 1.247211 1.000000 0 0.0
-4 2 1.247211 -1.247211 -1.247211 1.000000 0 0.0
-5 2 -1.247211 1.247211 -1.247211 1.000000 0 0.0
-6 3 -0.000000 0.000000 -0.000000 0.000000 -1 0.329128
-7 3 0.979221 0.979221 0.979221 0.000000 -1 1.486181
-8 3 -0.979221 -0.979221 0.979221 0.000000 -1 1.486181
-9 3 0.979221 -0.979221 -0.979221 0.000000 -1 1.486181
-10 3 -0.979221 0.979221 -0.979221 0.000000 -1 1.486181
-11 3 -0.000000 0.000000 0.000000 0.000000 1 0.329128
-12 3 -0.979221 -0.979221 0.979221 0.000000 1 1.486181
-13 3 0.979221 -0.979221 -0.979221 0.000000 1 1.486181
-14 3 -0.979221 0.979221 -0.979221 0.000000 1 1.486181
-
+1 1 6.000000 0 0.0 0.000000 -0.000000 0.000000
+2 2 1.000000 0 0.0 1.247211 1.247211 1.247211
+3 2 1.000000 0 0.0 -1.247211 -1.247211 1.247211
+4 2 1.000000 0 0.0 1.247211 -1.247211 -1.247211
+5 2 1.000000 0 0.0 -1.247211 1.247211 -1.247211
+6 3 0.000000 -1 0.329128 -0.000000 0.000000 -0.000000
+7 3 0.000000 -1 1.486181 0.979221 0.979221 0.979221
+8 3 0.000000 -1 1.486181 -0.979221 -0.979221 0.979221
+9 3 0.000000 -1 1.486181 0.979221 -0.979221 -0.979221
+10 3 0.000000 -1 1.486181 -0.979221 0.979221 -0.979221
+11 3 0.000000 1 0.329128 -0.000000 0.000000 0.000000
+12 3 0.000000 1 1.486181 -0.979221 -0.979221 0.979221
+13 3 0.000000 1 1.486181 0.979221 -0.979221 -0.979221
+14 3 0.000000 1 1.486181 -0.979221 0.979221 -0.979221
diff --git a/examples/USER/eff/CH4/in.ch4.dynamics b/examples/USER/eff/CH4/in.ch4.dynamics
new file mode 100644
index 000000000..4d4adf94f
--- /dev/null
+++ b/examples/USER/eff/CH4/in.ch4.dynamics
@@ -0,0 +1,40 @@
+variable sname index ch4
+log ${sname}.nve.log
+
+units electron
+newton on
+boundary f f f
+
+atom_style electron
+
+read_data data.${sname}
+
+pair_style eff/cut 100.0
+pair_coeff * *
+
+communicate single vel yes
+
+# Minimize
+min_style cg
+dump 1 all custom 1 ${sname}.min.lammpstrj id type q spin eradius x y z
+min_modify line quadratic dmax 0.1
+minimize 0 1.0e-6 1000 10000
+
+# Dynamics
+
+compute effTemp all temp/eff
+
+thermo 1000
+thermo_style custom step pe temp press
+thermo_modify temp effTemp
+
+velocity all create 300.0 4928459 dist gaussian rot yes mom yes
+
+timestep 0.005
+fix 1 all nve/eff
+
+# the custom dump includes the radii
+dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q spin eradius x y z
+dump 3 all xyz 1000 ${sname}.nve.xyz
+
+run 100000
diff --git a/examples/USER/eff/CH4/in.ch4.min b/examples/USER/eff/CH4/in.ch4.min
deleted file mode 100644
index ec03436d2..000000000
--- a/examples/USER/eff/CH4/in.ch4.min
+++ /dev/null
@@ -1,29 +0,0 @@
-variable sname index ch4
-log ${sname}.min.log
-
-units electron
-newton on
-boundary f f f
-
-atom_style hybrid charge electron
-
-read_data data.${sname}
-
-pair_style eff/cut 100.0
-pair_coeff * *
-
-communicate single vel yes
-
-thermo 1
-thermo_style custom step pe temp press
-
-# Minimize
-min_style cg
-dump 1 all custom 1 ${sname}.min.lammpstrj id type x y z spin radius
-dump 2 all xyz 1 ${sname}.min.xyz
-min_modify line quadratic dmax 0.1
-minimize 1.0e-6 1.0e-6 1000 10000
-
-undump 1
-undump 2
-
diff --git a/examples/USER/eff/CH4/in.ch4.nve b/examples/USER/eff/CH4/in.ch4.nve
deleted file mode 100644
index db0295469..000000000
--- a/examples/USER/eff/CH4/in.ch4.nve
+++ /dev/null
@@ -1,29 +0,0 @@
-variable sname index ch4
-log ${sname}.nve.log
-
-units electron
-newton on
-boundary f f f
-
-atom_style hybrid charge electron
-
-read_data data.${sname}
-
-pair_style eff/cut 100.0
-pair_coeff * *
-
-communicate single vel yes
-
-thermo 1000
-thermo_style custom step pe temp press
-
-#velocity all create 300.0 4928459 dist gaussian rot yes mom yes
-
-timestep 0.005
-fix 1 all nve/eff
-
-# the custom dump includes the radii
-dump 1 all custom 1000 ${sname}.nve.lammpstrj id type x y z radius
-dump 2 all xyz 1000 ${sname}.nve.xyz
-
-run 100000
diff --git a/examples/USER/eff/CH4/in.ch4.nvt b/examples/USER/eff/CH4/in.ch4.nvt
deleted file mode 100644
index 54f1fc6e3..000000000
--- a/examples/USER/eff/CH4/in.ch4.nvt
+++ /dev/null
@@ -1,27 +0,0 @@
-variable sname index ch4
-log ${sname}.nvt.log
-
-units electron
-newton on
-boundary f f f
-
-atom_style hybrid charge electron
-
-read_data data.${sname}
-
-pair_style eff/cut 10000.0
-pair_coeff * *
-
-communicate single vel yes
-
-thermo 100
-thermo_style custom step pe temp press
-
-timestep 0.001
-fix 1 all nvt/eff 300.0 300.0 0.1 drag 0.5
-
-# the custom dump includes the radii
-dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type x y z spin radius
-dump 2 all xyz 1000 ${sname}.nvt.xyz
-
-run 100000
diff --git a/examples/USER/eff/CH4/in.ch4.spe b/examples/USER/eff/CH4/in.ch4.spe
deleted file mode 100644
index e1a4890dd..000000000
--- a/examples/USER/eff/CH4/in.ch4.spe
+++ /dev/null
@@ -1,20 +0,0 @@
-variable sname index ch4
-log ${sname}.spe.log
-
-units electron
-newton on
-boundary f f f
-
-atom_style hybrid charge electron
-
-read_data data.${sname}
-
-pair_style eff/cut 10000.0
-pair_coeff * *
-
-communicate single vel yes
-
-thermo 1
-thermo_style multi
-
-run 0
diff --git a/examples/USER/eff/CH4/in.ch4_ionized.nvt b/examples/USER/eff/CH4/in.ch4_ionized.dynamics
similarity index 53%
rename from examples/USER/eff/CH4/in.ch4_ionized.nvt
rename to examples/USER/eff/CH4/in.ch4_ionized.dynamics
index e23faa982..647979aa2 100644
--- a/examples/USER/eff/CH4/in.ch4_ionized.nvt
+++ b/examples/USER/eff/CH4/in.ch4_ionized.dynamics
@@ -1,32 +1,41 @@
variable sname index ch4_ionized
log ${sname}.nvt.log
units electron
newton on
boundary f f f
-atom_style hybrid charge electron
+atom_style electron
read_data data.${sname}
-pair_style eff/cut 10000.0
+pair_style eff/cut 5000.0 0 0
pair_coeff * *
communicate single vel yes
-thermo 100
-thermo_style multi
+# minimize
+min_style cg
+min_modify line quadratic
+minimize 0 1.0e-6 10000 100000
+
+# dynamics
+compute effTemp all temp/eff
+thermo 100
thermo_style custom step etotal pe ke temp press
-compute t all temp/eff
-compute ke all ke/eff/atom
-thermo_style custom etotal pe ke c_ke temp c_t
+thermo_modify temp effTemp
-timestep 0.005
-fix 1 all nvt/eff 300.0 300.0 10.0
+# equilibrate
+timestep 0.001
+fix 1 all nvt/eff temp 300.0 300.0 0.1
# the custom dump includes the radii
-dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z radius
+dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z spin eradius
dump 2 all xyz 100 ${sname}.nvt.xyz
run 1000000
+
+fix 2 all nve/eff
+
+run 1000000
diff --git a/examples/USER/eff/CH4/in.ch4_ionized.min b/examples/USER/eff/CH4/in.ch4_ionized.min
deleted file mode 100644
index 6fd807fd9..000000000
--- a/examples/USER/eff/CH4/in.ch4_ionized.min
+++ /dev/null
@@ -1,26 +0,0 @@
-variable sname index ch4_ionized
-log ${sname}.min.log
-
-units electron
-newton on
-boundary f f f
-
-atom_style hybrid charge electron
-
-read_data data.${sname}
-
-pair_style eff/cut 100.0
-pair_coeff * *
-
-communicate single vel yes
-
-thermo 1
-thermo_style multi
-
-dump 1 all custom 1 ${sname}.min.lammpstrj id type x y z spin radius
-dump 2 all xyz 1 ${sname}.min.xyz
-
-min_style cg
-min_modify line quadratic
-minimize 0 1.0e-6 10000 100000
-
diff --git a/examples/USER/eff/CH4/in.ch4_ionized.nve b/examples/USER/eff/CH4/in.ch4_ionized.nve
deleted file mode 100644
index b21c89bd0..000000000
--- a/examples/USER/eff/CH4/in.ch4_ionized.nve
+++ /dev/null
@@ -1,30 +0,0 @@
-variable sname index ch4_ionized
-log ${sname}.nve.log
-
-units electron
-newton on
-boundary f f f
-
-atom_style hybrid charge electron
-
-read_data data.${sname}
-
-pair_style eff/cut 1000.0
-pair_coeff * *
-
-communicate single vel yes
-
-thermo 200
-thermo_style custom step pe temp press
-
-# NVE
-timestep 0.005
-fix 1 all nve/eff
-dump 1 all custom 200 ${sname}.nve.lammpstrj id type x y z spin radius
-dump 2 all xyz 200 ${sname}.nve.xyz
-
-run 100000
-
-unfix 1
-undump 1
-undump 2
diff --git a/examples/USER/eff/CH4/radii.vmd b/examples/USER/eff/CH4/radii.vmd
deleted file mode 100644
index 14e2dcdb2..000000000
--- a/examples/USER/eff/CH4/radii.vmd
+++ /dev/null
@@ -1,211 +0,0 @@
-# radii.vmd --
-# Script to read and change electron radii in vmd dynamics traj
-#
-
-# openFile --
-# Open the file and start looking for data
-#
-# Arguments:
-# filename Name of the file to read
-#
-# Result:
-# infile Handle to the opened file
-#
-# Side effects:
-# A file in question is opened. Lines containing a * or# as
-# the first non-blank character are considered comments. The
-# first line without this is considered to be a line with the
-# names of the columns.
-#
-proc openFile {filename} {
- set infile [open $filename "r"]
- return $infile
-}
-
-# readNames --
-# Read the names of the columns
-#
-# Arguments:
-# infile Handle to the file
-#
-# Result:
-# names List of names, the number indicates the number of
-# the snapshot frame
-#
-proc readNames {infile} {
- #
- # Skip the header - if any
- #
- set pos 0
- while { [gets $infile line] >= 0 } {
- if { [regexp {[ \t]*[*#]} $line] } {
- incr pos
- } else {
- break
- }
- }
- seek $infile 0 start
- while { $pos > 0 } {
- gets $infile line
- incr pos -1
- }
-
- #
- # Read the line with the column names
- #
- gets $infile line
-
- # Force the line to be interpreted as a list
- set nocols [llength $line]
-
- return $line
-}
-
-# readData --
-# Read the data per line
-#
-# Arguments:
-# infile Handle to the file
-#
-# Result:
-# values List of values, representing each column.
-# A list of length zero indicates the end of file
-#
-proc readData {infile} {
- while { [gets $infile values] == 0 } { ;# Just go on - skip empty lines }
-
- set nocols [llength $values]
-
- return $values
-}
-
-# readFile --
-# Read the file and store the data in a (global) array
-#
-# Arguments:
-# filename Name of the file
-#
-# Result:
-# None
-#
-# Side effects:
-# Filled array, ready for display
-#
-proc readFile {filename} {
- global data_array
-
- set infile [openFile $filename]
-
- set data_array(names) [readNames $infile]
- set i 0
- foreach name $data_array(names) {
- set data_array($i) {}
- incr i
- }
-
- while 1 {
- set values [readData $infile]
- if { [llength $values] > 0 } {
- set i 0
- foreach value $values {
- lappend data_array($i) $value
- incr i
- }
- } else {
- break
- }
- }
-}
-
-# makeXYData --
-# Make a list useable by frame-electron
-#
-# Arguments:
-# xindex Index of frame data
-# yindex Index of electron data
-#
-# Result:
-# None
-#
-# Side effects:
-# A dataset for changing the electron radii, per trajectory frame
-#
-proc makeXYData {xindex yindex} {
- global data_array
-
- set xydata {}
- foreach x $data_array($xindex) y $data_array($yindex) {
- lappend xydata $x $y
- }
- return $xydata
-}
-
-proc returnXYPair {x y} {
- global data_array
-
- return [list $data_array($x) $data_array($y)]
-}
-
-# do_radii --
-# Changes the radii of electrons per trajectory frame
-#
-# Arguments:
-# xindex Index of frame data
-# yindex Index of electron data
-#
-# Result:
-# prints the frame:atomID:radius
-#
-proc do_radii {args} {
- global molid data_array
-
- #set n [molinfo $molid get numatoms]
- set f [molinfo $molid get frame]
-
- set fr [expr {$f+1}]
-
- foreach elec $data_array(0) r $data_array($fr) {
- set s [atomselect $molid "index [expr {$elec -1}]"]
- #set nr [expr {exp($r)}]
- set nr $r
- $s set radius $nr
- $s delete
- #puts stderr "$fr $elec $nr"
- }
-}
-
-# main --
-# Main control flow
-#
-
-# Check input arguments
-#for {set i 0} {$i<[llength $argv]} {incr i}
-# puts " - $i: [lindex $argv $i]"
-
-global data_array molid
-
-# Set input files manually
-set xyz ch4.nvt.sorted.xyz
-set data ch4.nvt.sorted.lammpstrj.out
-
-# switch default rep to VDW.
-mol default style VDW
-
-# load nuclear and electron xyz trajectory
-#set xyz [lindex $::argv 0]
-
-# load electron radii information for trajectory
-#set datafile [lindex $::argv 1]
-
-set molid [mol new $xyz waitfor all]
-mol modstyle 0 [molinfo top] VDW 1.0 32.0
-
-puts "Starting ..."
-readFile $data
-puts "Read datafile and created array of radii ..."
-
-puts "Visualize trajectory"
-trace variable vmd_frame($molid) w do_radii
-animate goto start
-do_radii
-
diff --git a/examples/USER/eff/H/data.h_atom b/examples/USER/eff/H/data.h_atom
index dbc983f2b..0afec4b13 100644
--- a/examples/USER/eff/H/data.h_atom
+++ b/examples/USER/eff/H/data.h_atom
@@ -1,19 +1,19 @@
Created by AJB
2 atoms
2 atom types
-10.0 10.0 xlo xhi
-10.0 10.0 ylo yhi
-10.0 10.0 zlo zhi
Masses
1 1.000794 # H nuclei mass
2 1.000000 # electron mass
Atoms
-#id|type|x|y|z|q|spin|r
-1 1 0.0 0.0 0.0 1.0 0 0.0
-2 2 0.0 0.0 0.0 0.0 1 1.0
+#id|type|q|spin|r|x|y|z|
+1 1 1.0 0 0.0 0.0 0.0 0.0
+2 2 0.0 1 1.0 0.0 0.0 0.0
diff --git a/examples/USER/eff/H/in.h_atom.min b/examples/USER/eff/H/in.h_atom.min
index d634c7b61..851223e29 100644
--- a/examples/USER/eff/H/in.h_atom.min
+++ b/examples/USER/eff/H/in.h_atom.min
@@ -1,27 +1,30 @@
variable sname index h_atom
log ${sname}.min.log
units electron
newton on
boundary f f f
-atom_style hybrid charge electron
+atom_style electron
read_data data.${sname}
-pair_style eff/cut 10.0
+pair_style eff/cut 10.0 0 0
pair_coeff * *
communicate single vel yes
-thermo 1
-thermo_style multi
+compute effTemp all temp/eff
+
+thermo 1
+thermo_style multi
+thermo_modify temp effTemp
dump 1 all xyz 1 ${sname}.min.xyz
-dump 2 all custom 1 ${sname}.min.lammpstrj id type x y z radius
-dump 3 all custom 1 ${sname}.min.forces id type fx fy fz rf
+dump 2 all custom 1 ${sname}.min.lammpstrj id type x y z eradius
+dump 3 all custom 1 ${sname}.min.forces id type fx fy fz erforce
min_style cg
min_modify line quadratic dmax 2.0
minimize 1.0e-4 1.0e-4 1000 100000
diff --git a/examples/USER/eff/H/in.h_atom.spe b/examples/USER/eff/H/in.h_atom.spe
index 17cdebcf6..b7adeab95 100644
--- a/examples/USER/eff/H/in.h_atom.spe
+++ b/examples/USER/eff/H/in.h_atom.spe
@@ -1,21 +1,23 @@
variable sname index h_atom
log ${sname}.spe.log
units electron
newton on
-#boundary p p p
boundary f f f
-atom_style hybrid charge electron
+atom_style electron
read_data data.${sname}
-pair_style eff/cut 500.0
+pair_style eff/cut 500.0 0 0
pair_coeff * *
communicate single vel yes
+compute effTemp all temp/eff
+
thermo 1
thermo_style multi
+thermo_modify temp effTemp
run 0
diff --git a/examples/USER/eff/H2/README b/examples/USER/eff/H2/README
new file mode 100644
index 000000000..7e6f0f9d9
--- /dev/null
+++ b/examples/USER/eff/H2/README
@@ -0,0 +1 @@
+This example demonstrates the use of several eff-related commands. No particular physics is explored.
diff --git a/examples/USER/eff/H2/data.h2 b/examples/USER/eff/H2/data.h2
new file mode 100644
index 000000000..0ac016858
--- /dev/null
+++ b/examples/USER/eff/H2/data.h2
@@ -0,0 +1,144 @@
+Created with h2.pl
+
+128 atoms
+2 atom types
+
+0.000000 12.895936 xlo xhi
+0.000000 12.895936 ylo yhi
+0.000000 12.895936 zlo zhi
+
+Masses
+
+1 1.007940
+2 1.000000
+
+Atoms
+
+1 1 1.000000 0 0.000000 1.611992 1.611992 2.111992
+2 1 1.000000 0 0.000000 1.611992 1.611992 4.335976
+3 1 1.000000 0 0.000000 1.611992 1.611992 8.559960
+4 1 1.000000 0 0.000000 1.611992 1.611992 10.783944
+5 1 1.000000 0 0.000000 1.611992 4.835976 2.111992
+6 1 1.000000 0 0.000000 1.611992 4.835976 4.335976
+7 1 1.000000 0 0.000000 1.611992 4.835976 8.559960
+8 1 1.000000 0 0.000000 1.611992 4.835976 10.783944
+9 1 1.000000 0 0.000000 1.611992 8.059960 2.111992
+10 1 1.000000 0 0.000000 1.611992 8.059960 4.335976
+11 1 1.000000 0 0.000000 1.611992 8.059960 8.559960
+12 1 1.000000 0 0.000000 1.611992 8.059960 10.783944
+13 1 1.000000 0 0.000000 1.611992 11.283944 2.111992
+14 1 1.000000 0 0.000000 1.611992 11.283944 4.335976
+15 1 1.000000 0 0.000000 1.611992 11.283944 8.559960
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+33 1 1.000000 0 0.000000 8.059960 1.611992 2.111992
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+117 2 0.000000 -1 1.823572 11.283944 4.835976 2.111992
+118 2 0.000000 1 1.823572 11.283944 4.835976 4.335976
+119 2 0.000000 -1 1.823572 11.283944 4.835976 8.559960
+120 2 0.000000 1 1.823572 11.283944 4.835976 10.783944
+121 2 0.000000 -1 1.823572 11.283944 8.059960 2.111992
+122 2 0.000000 1 1.823572 11.283944 8.059960 4.335976
+123 2 0.000000 -1 1.823572 11.283944 8.059960 8.559960
+124 2 0.000000 1 1.823572 11.283944 8.059960 10.783944
+125 2 0.000000 -1 1.823572 11.283944 11.283944 2.111992
+126 2 0.000000 1 1.823572 11.283944 11.283944 4.335976
+127 2 0.000000 -1 1.823572 11.283944 11.283944 8.559960
+128 2 0.000000 1 1.823572 11.283944 11.283944 10.783944
diff --git a/examples/USER/eff/H2/in.h2 b/examples/USER/eff/H2/in.h2
new file mode 100644
index 000000000..ad3cfa20f
--- /dev/null
+++ b/examples/USER/eff/H2/in.h2
@@ -0,0 +1,49 @@
+variable sname index h2
+log ${sname}.spe.log
+
+units electron
+newton on
+boundary p p p
+
+atom_style electron
+
+read_data data.${sname}
+
+pair_style eff/cut 6.447968 0 1
+pair_coeff * *
+
+communicate single vel yes
+
+min_style cg
+min_modify line quadratic
+minimize 0 1.0e-6 1000 2000
+
+region part block INF 2.0 INF 2.0 INF 5.0 units box
+group sub id < 32
+
+compute effTemp all temp/eff
+compute effPress all pressure effTemp
+compute regionT sub temp/region/eff part
+
+compute peratom all stress/atom
+compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
+variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
+
+thermo 100
+thermo_style custom step etotal pe ke temp press v_press c_regionT
+thermo_modify temp effTemp press effPress
+
+#velocity all create 300.0 4928459 rot yes dist gaussian
+
+fix 3 all temp/rescale/eff 10 0.0 300.0 0.02 1.0
+fix 1 all nve/eff
+
+run 10000
+unfix 3
+
+#fix 1 all npt/eff temp 3000.0 3000.0 0.1 iso 1e7 1e7 1.0 drag 0.5
+#dump 1 all custom 100 dump.file id type q spin eradius x y z
+
+#fix 1 all nve/eff
+
+run 100000
diff --git a/examples/USER/eff/H_plasma/data.h2bulk b/examples/USER/eff/H_plasma/data.h2bulk
index 279fc9564..b7a923e91 100644
--- a/examples/USER/eff/H_plasma/data.h2bulk
+++ b/examples/USER/eff/H_plasma/data.h2bulk
@@ -1,13734 +1,13734 @@
Created with h2.pl
13718 atoms
2 atom types
0.000000 61.255694 xlo xhi
0.000000 61.255694 ylo yhi
0.000000 61.255694 zlo zhi
Masses
1 1.007940
2 1.000000
-Atoms
-
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+13660 2 0.000000 -1 1.823572 59.643702 49.971751 55.919718
+13661 2 0.000000 1 1.823572 59.643702 49.971751 60.143702
+13662 2 0.000000 -1 1.823572 59.643702 53.195734 2.111992
+13663 2 0.000000 1 1.823572 59.643702 53.195734 4.335976
+13664 2 0.000000 -1 1.823572 59.643702 53.195734 8.559960
+13665 2 0.000000 1 1.823572 59.643702 53.195734 10.783944
+13666 2 0.000000 -1 1.823572 59.643702 53.195734 15.007928
+13667 2 0.000000 1 1.823572 59.643702 53.195734 17.231911
+13668 2 0.000000 -1 1.823572 59.643702 53.195734 21.455895
+13669 2 0.000000 1 1.823572 59.643702 53.195734 23.679879
+13670 2 0.000000 -1 1.823572 59.643702 53.195734 27.903863
+13671 2 0.000000 1 1.823572 59.643702 53.195734 30.127847
+13672 2 0.000000 -1 1.823572 59.643702 53.195734 34.351831
+13673 2 0.000000 1 1.823572 59.643702 53.195734 36.575815
+13674 2 0.000000 -1 1.823572 59.643702 53.195734 40.799799
+13675 2 0.000000 1 1.823572 59.643702 53.195734 43.023783
+13676 2 0.000000 -1 1.823572 59.643702 53.195734 47.247767
+13677 2 0.000000 1 1.823572 59.643702 53.195734 49.471751
+13678 2 0.000000 -1 1.823572 59.643702 53.195734 53.695734
+13679 2 0.000000 1 1.823572 59.643702 53.195734 55.919718
+13680 2 0.000000 -1 1.823572 59.643702 53.195734 60.143702
+13681 2 0.000000 1 1.823572 59.643702 56.419718 2.111992
+13682 2 0.000000 -1 1.823572 59.643702 56.419718 4.335976
+13683 2 0.000000 1 1.823572 59.643702 56.419718 8.559960
+13684 2 0.000000 -1 1.823572 59.643702 56.419718 10.783944
+13685 2 0.000000 1 1.823572 59.643702 56.419718 15.007928
+13686 2 0.000000 -1 1.823572 59.643702 56.419718 17.231911
+13687 2 0.000000 1 1.823572 59.643702 56.419718 21.455895
+13688 2 0.000000 -1 1.823572 59.643702 56.419718 23.679879
+13689 2 0.000000 1 1.823572 59.643702 56.419718 27.903863
+13690 2 0.000000 -1 1.823572 59.643702 56.419718 30.127847
+13691 2 0.000000 1 1.823572 59.643702 56.419718 34.351831
+13692 2 0.000000 -1 1.823572 59.643702 56.419718 36.575815
+13693 2 0.000000 1 1.823572 59.643702 56.419718 40.799799
+13694 2 0.000000 -1 1.823572 59.643702 56.419718 43.023783
+13695 2 0.000000 1 1.823572 59.643702 56.419718 47.247767
+13696 2 0.000000 -1 1.823572 59.643702 56.419718 49.471751
+13697 2 0.000000 1 1.823572 59.643702 56.419718 53.695734
+13698 2 0.000000 -1 1.823572 59.643702 56.419718 55.919718
+13699 2 0.000000 1 1.823572 59.643702 56.419718 60.143702
+13700 2 0.000000 -1 1.823572 59.643702 59.643702 2.111992
+13701 2 0.000000 1 1.823572 59.643702 59.643702 4.335976
+13702 2 0.000000 -1 1.823572 59.643702 59.643702 8.559960
+13703 2 0.000000 1 1.823572 59.643702 59.643702 10.783944
+13704 2 0.000000 -1 1.823572 59.643702 59.643702 15.007928
+13705 2 0.000000 1 1.823572 59.643702 59.643702 17.231911
+13706 2 0.000000 -1 1.823572 59.643702 59.643702 21.455895
+13707 2 0.000000 1 1.823572 59.643702 59.643702 23.679879
+13708 2 0.000000 -1 1.823572 59.643702 59.643702 27.903863
+13709 2 0.000000 1 1.823572 59.643702 59.643702 30.127847
+13710 2 0.000000 -1 1.823572 59.643702 59.643702 34.351831
+13711 2 0.000000 1 1.823572 59.643702 59.643702 36.575815
+13712 2 0.000000 -1 1.823572 59.643702 59.643702 40.799799
+13713 2 0.000000 1 1.823572 59.643702 59.643702 43.023783
+13714 2 0.000000 -1 1.823572 59.643702 59.643702 47.247767
+13715 2 0.000000 1 1.823572 59.643702 59.643702 49.471751
+13716 2 0.000000 -1 1.823572 59.643702 59.643702 53.695734
+13717 2 0.000000 1 1.823572 59.643702 59.643702 55.919718
+13718 2 0.000000 -1 1.823572 59.643702 59.643702 60.143702
diff --git a/examples/USER/eff/H_plasma/in.h2bulk.min b/examples/USER/eff/H_plasma/in.h2bulk.min
deleted file mode 100644
index 725d23efa..000000000
--- a/examples/USER/eff/H_plasma/in.h2bulk.min
+++ /dev/null
@@ -1,31 +0,0 @@
-variable sname index h2bulk
-log ${sname}.min.log
-
-units electron
-newton on
-boundary p p p
-
-atom_style hybrid charge electron
-
-read_data data.${sname}
-
-pair_style eff/cut 30.627847 limit yes
-pair_coeff * *
-
-neigh_modify one 8000 page 80000
-
-communicate single vel yes
-
-thermo 1
-thermo_style multi
-
-# structure minimization
-dump 1 all custom 1 ${sname}.min.lammpstrj id type x y z spin radius
-#dump 2 all custom 1 ${sname}.min.forces id type fx fy fz rf
-
-min_style cg
-min_modify line quadratic dmax 0.1
-minimize 0 1.0e-6 1000 10000
-
-undump 1
-#undump 2
diff --git a/examples/USER/eff/H_plasma/in.h2bulk.npt b/examples/USER/eff/H_plasma/in.h2bulk.npt
index e211c1ca6..7a40b4683 100644
--- a/examples/USER/eff/H_plasma/in.h2bulk.npt
+++ b/examples/USER/eff/H_plasma/in.h2bulk.npt
@@ -1,39 +1,47 @@
-variable sname index large_plasma
+variable sname index h2bulk
log ${sname}.npt.log
units electron
newton on
boundary p p p
-atom_style hybrid charge electron
+atom_style electron
read_data data.${sname}
-pair_style eff/cut 30.627847 limit yes
+pair_style eff/cut 30.627847 0 0
pair_coeff * *
neigh_modify one 20000 page 200000
-#communicate single vel yes
+
+communicate single vel yes
+
+compute effTemp all temp/eff
thermo 100
thermo_style custom step pe temp press vol
+thermo_modify temp effTemp
# structure minimization
dump 1 all xyz 1 ${sname}.min.xyz
min_style cg
-minimize 0 1.0e-4 1000 10000
+minimize 0 1.0e-4 1 10000
undump 1
+# create initial velocities according to temp, w/out e radial dof
+velocity all create 20000.0 4928459 rot yes dist gaussian
+
# npt
-fix 1 all npt/eff 20000.0 20000.0 1.0 xyz 1e9 1e9 1.0
+fix 1 all npt/eff temp 20000.0 20000.0 1.0 iso 1e9 1e9 1.0
variable density equal 11.2058851*mass(all)
thermo_style custom step pe temp press vol v_density
+thermo_modify temp effTemp
dump 2 all xyz 10000 ${sname}.npt.xyz
-dump 3 all custom 10000 ${sname}.npt.lammpstrj id type x y z spin radius
+dump 3 all custom 10000 ${sname}.npt.lammpstrj id type x y z spin eradius
run 10000000
unfix 1
undump 2
undump 3
diff --git a/examples/USER/eff/H_plasma/in.h2bulk.nve b/examples/USER/eff/H_plasma/in.h2bulk.nve
index a4b913f6f..533b32809 100644
--- a/examples/USER/eff/H_plasma/in.h2bulk.nve
+++ b/examples/USER/eff/H_plasma/in.h2bulk.nve
@@ -1,45 +1,48 @@
variable sname index h2bulk
log ${sname}.nve.log
units electron
newton on
boundary p p p
-atom_style hybrid charge electron
+atom_style electron
read_data data.${sname}
-pair_style eff/cut 30.627847 limit yes
+pair_style eff/cut 30.627847 0 0
pair_coeff * *
neigh_modify one 10000 page 100000
communicate single vel yes
+compute effTemp all temp/eff
+
thermo 1000
thermo_style custom step pe temp press
+thermo_modify temp effTemp
# structure minimization
min_style cg
minimize 0 1.0e-4 1000 10000
timestep 0.001
velocity all create 20000.0 4928459 rot yes mom yes dist gaussian
# nve
fix 1 all nve/eff
#fix 2 all imd 8888 trate 1 unwrap on nowait on
compute peatom all pe/atom
compute keatom all ke/atom/eff
dump 2 all xyz 1000 ${sname}.nve.xyz
-dump 3 all custom 1000 ${sname}.nve.lammpstrj id type x y z spin radius c_peatom c_keatom
+dump 3 all custom 1000 ${sname}.nve.lammpstrj id type x y z spin eradius c_peatom c_keatom
run 100000
unfix 1
#unfix 2
undump 2
undump 3
diff --git a/examples/USER/eff/H_plasma/in.h2bulk.nvt b/examples/USER/eff/H_plasma/in.h2bulk.nvt
deleted file mode 100644
index c900fa890..000000000
--- a/examples/USER/eff/H_plasma/in.h2bulk.nvt
+++ /dev/null
@@ -1,38 +0,0 @@
-variable sname index h2bulk
-log ${sname}.nvt.log
-
-units electron
-newton on
-boundary p p p
-
-atom_style hybrid charge electron
-
-read_data data.${sname}
-
-pair_style eff/cut 30.627847 limit yes
-pair_coeff * *
-
-communicate single vel yes
-
-thermo 10000
-thermo_style custom step pe temp press
-
-# structure minimization
-dump 1 all xyz 1000 ${sname}.min.xyz
-min_style cg
-minimize 0 1.0e-4 1000 10000
-undump 1
-
-timestep 0.005
-
-# nvt
-fix 1 all nvt/eff 50000.0 50000.0 0.1
-
-dump 2 all xyz 1000 ${sname}.nvt.xyz
-dump 3 all custom 1000 ${sname}.nvt.lammpstrj id type x y z spin radius
-
-run 5000000
-
-unfix 1
-undump 2
-undump 3
diff --git a/examples/USER/eff/Li-dendritic/data.Li-dendritic b/examples/USER/eff/Li-dendritic/data.Li-dendritic
index fc629a631..28870d14d 100644
--- a/examples/USER/eff/Li-dendritic/data.Li-dendritic
+++ b/examples/USER/eff/Li-dendritic/data.Li-dendritic
@@ -1,3472 +1,3472 @@
-Created by AJB
+Created by AJB
-3456 atoms
-2 atom types
+3456 atoms
+2 atom types
-0 100.224 xlo xhi
-0 100.224 ylo yhi
-0 100.224 zlo zhi
+0 100.224 xlo xhi
+0 100.224 ylo yhi
+0 100.224 zlo zhi
-Masses
+Masses
-1 6.941 # Li nuclei
-2 1.000 # electrons
+1 6.941 # Li nuclei
+2 1.000 # electrons
-Atoms
+Atoms
-1 1 8.352 8.352 8.352 3 0 0
-2 1 16.704 16.704 8.352 3 0 0
-3 1 8.352 16.704 16.704 3 0 0
-4 1 16.704 8.352 16.704 3 0 0
-5 1 8.352 8.352 25.056 3 0 0
-6 1 16.704 16.704 25.056 3 0 0
-7 1 8.352 16.704 33.408 3 0 0
-8 1 16.704 8.352 33.408 3 0 0
-9 1 8.352 8.352 41.76 3 0 0
-10 1 16.704 16.704 41.76 3 0 0
-11 1 8.352 16.704 50.112 3 0 0
-12 1 16.704 8.352 50.112 3 0 0
-13 1 8.352 8.352 58.464 3 0 0
-14 1 16.704 16.704 58.464 3 0 0
-15 1 8.352 16.704 66.816 3 0 0
-16 1 16.704 8.352 66.816 3 0 0
-17 1 8.352 8.352 75.168 3 0 0
-18 1 16.704 16.704 75.168 3 0 0
-19 1 8.352 16.704 83.52 3 0 0
-20 1 16.704 8.352 83.52 3 0 0
-21 1 8.352 8.352 91.872 3 0 0
-22 1 16.704 16.704 91.872 3 0 0
-23 1 8.352 16.704 100.224 3 0 0
-24 1 16.704 8.352 100.224 3 0 0
-25 1 8.352 25.056 8.352 3 0 0
-26 1 16.704 33.408 8.352 3 0 0
-27 1 8.352 33.408 16.704 3 0 0
-28 1 16.704 25.056 16.704 3 0 0
-29 1 8.352 25.056 25.056 3 0 0
-30 1 16.704 33.408 25.056 3 0 0
-31 1 8.352 33.408 33.408 3 0 0
-32 1 16.704 25.056 33.408 3 0 0
-33 1 8.352 25.056 41.76 3 0 0
-34 1 16.704 33.408 41.76 3 0 0
-35 1 8.352 33.408 50.112 3 0 0
-36 1 16.704 25.056 50.112 3 0 0
-37 1 8.352 25.056 58.464 3 0 0
-38 1 16.704 33.408 58.464 3 0 0
-39 1 8.352 33.408 66.816 3 0 0
-40 1 16.704 25.056 66.816 3 0 0
-41 1 8.352 25.056 75.168 3 0 0
-42 1 16.704 33.408 75.168 3 0 0
-43 1 8.352 33.408 83.52 3 0 0
-44 1 16.704 25.056 83.52 3 0 0
-45 1 8.352 25.056 91.872 3 0 0
-46 1 16.704 33.408 91.872 3 0 0
-47 1 8.352 33.408 100.224 3 0 0
-48 1 16.704 25.056 100.224 3 0 0
-49 1 8.352 41.76 8.352 3 0 0
-50 1 16.704 50.112 8.352 3 0 0
-51 1 8.352 50.112 16.704 3 0 0
-52 1 16.704 41.76 16.704 3 0 0
-53 1 8.352 41.76 25.056 3 0 0
-54 1 16.704 50.112 25.056 3 0 0
-55 1 8.352 50.112 33.408 3 0 0
-56 1 16.704 41.76 33.408 3 0 0
-57 1 8.352 41.76 41.76 3 0 0
-58 1 16.704 50.112 41.76 3 0 0
-59 1 8.352 50.112 50.112 3 0 0
-60 1 16.704 41.76 50.112 3 0 0
-61 1 8.352 41.76 58.464 3 0 0
-62 1 16.704 50.112 58.464 3 0 0
-63 1 8.352 50.112 66.816 3 0 0
-64 1 16.704 41.76 66.816 3 0 0
-65 1 8.352 41.76 75.168 3 0 0
-66 1 16.704 50.112 75.168 3 0 0
-67 1 8.352 50.112 83.52 3 0 0
-68 1 16.704 41.76 83.52 3 0 0
-69 1 8.352 41.76 91.872 3 0 0
-70 1 16.704 50.112 91.872 3 0 0
-71 1 8.352 50.112 100.224 3 0 0
-72 1 16.704 41.76 100.224 3 0 0
-73 1 8.352 58.464 8.352 3 0 0
-74 1 16.704 66.816 8.352 3 0 0
-75 1 8.352 66.816 16.704 3 0 0
-76 1 16.704 58.464 16.704 3 0 0
-77 1 8.352 58.464 25.056 3 0 0
-78 1 16.704 66.816 25.056 3 0 0
-79 1 8.352 66.816 33.408 3 0 0
-80 1 16.704 58.464 33.408 3 0 0
-81 1 8.352 58.464 41.76 3 0 0
-82 1 16.704 66.816 41.76 3 0 0
-83 1 8.352 66.816 50.112 3 0 0
-84 1 16.704 58.464 50.112 3 0 0
-85 1 8.352 58.464 58.464 3 0 0
-86 1 16.704 66.816 58.464 3 0 0
-87 1 8.352 66.816 66.816 3 0 0
-88 1 16.704 58.464 66.816 3 0 0
-89 1 8.352 58.464 75.168 3 0 0
-90 1 16.704 66.816 75.168 3 0 0
-91 1 8.352 66.816 83.52 3 0 0
-92 1 16.704 58.464 83.52 3 0 0
-93 1 8.352 58.464 91.872 3 0 0
-94 1 16.704 66.816 91.872 3 0 0
-95 1 8.352 66.816 100.224 3 0 0
-96 1 16.704 58.464 100.224 3 0 0
-97 1 8.352 75.168 8.352 3 0 0
-98 1 16.704 83.52 8.352 3 0 0
-99 1 8.352 83.52 16.704 3 0 0
-100 1 16.704 75.168 16.704 3 0 0
-101 1 8.352 75.168 25.056 3 0 0
-102 1 16.704 83.52 25.056 3 0 0
-103 1 8.352 83.52 33.408 3 0 0
-104 1 16.704 75.168 33.408 3 0 0
-105 1 8.352 75.168 41.76 3 0 0
-106 1 16.704 83.52 41.76 3 0 0
-107 1 8.352 83.52 50.112 3 0 0
-108 1 16.704 75.168 50.112 3 0 0
-109 1 8.352 75.168 58.464 3 0 0
-110 1 16.704 83.52 58.464 3 0 0
-111 1 8.352 83.52 66.816 3 0 0
-112 1 16.704 75.168 66.816 3 0 0
-113 1 8.352 75.168 75.168 3 0 0
-114 1 16.704 83.52 75.168 3 0 0
-115 1 8.352 83.52 83.52 3 0 0
-116 1 16.704 75.168 83.52 3 0 0
-117 1 8.352 75.168 91.872 3 0 0
-118 1 16.704 83.52 91.872 3 0 0
-119 1 8.352 83.52 100.224 3 0 0
-120 1 16.704 75.168 100.224 3 0 0
-121 1 8.352 91.872 8.352 3 0 0
-122 1 16.704 100.224 8.352 3 0 0
-123 1 8.352 100.224 16.704 3 0 0
-124 1 16.704 91.872 16.704 3 0 0
-125 1 8.352 91.872 25.056 3 0 0
-126 1 16.704 100.224 25.056 3 0 0
-127 1 8.352 100.224 33.408 3 0 0
-128 1 16.704 91.872 33.408 3 0 0
-129 1 8.352 91.872 41.76 3 0 0
-130 1 16.704 100.224 41.76 3 0 0
-131 1 8.352 100.224 50.112 3 0 0
-132 1 16.704 91.872 50.112 3 0 0
-133 1 8.352 91.872 58.464 3 0 0
-134 1 16.704 100.224 58.464 3 0 0
-135 1 8.352 100.224 66.816 3 0 0
-136 1 16.704 91.872 66.816 3 0 0
-137 1 8.352 91.872 75.168 3 0 0
-138 1 16.704 100.224 75.168 3 0 0
-139 1 8.352 100.224 83.52 3 0 0
-140 1 16.704 91.872 83.52 3 0 0
-141 1 8.352 91.872 91.872 3 0 0
-142 1 16.704 100.224 91.872 3 0 0
-143 1 8.352 100.224 100.224 3 0 0
-144 1 16.704 91.872 100.224 3 0 0
-145 1 25.056 8.352 8.352 3 0 0
-146 1 33.408 16.704 8.352 3 0 0
-147 1 25.056 16.704 16.704 3 0 0
-148 1 33.408 8.352 16.704 3 0 0
-149 1 25.056 8.352 25.056 3 0 0
-150 1 33.408 16.704 25.056 3 0 0
-151 1 25.056 16.704 33.408 3 0 0
-152 1 33.408 8.352 33.408 3 0 0
-153 1 25.056 8.352 41.76 3 0 0
-154 1 33.408 16.704 41.76 3 0 0
-155 1 25.056 16.704 50.112 3 0 0
-156 1 33.408 8.352 50.112 3 0 0
-157 1 25.056 8.352 58.464 3 0 0
-158 1 33.408 16.704 58.464 3 0 0
-159 1 25.056 16.704 66.816 3 0 0
-160 1 33.408 8.352 66.816 3 0 0
-161 1 25.056 8.352 75.168 3 0 0
-162 1 33.408 16.704 75.168 3 0 0
-163 1 25.056 16.704 83.52 3 0 0
-164 1 33.408 8.352 83.52 3 0 0
-165 1 25.056 8.352 91.872 3 0 0
-166 1 33.408 16.704 91.872 3 0 0
-167 1 25.056 16.704 100.224 3 0 0
-168 1 33.408 8.352 100.224 3 0 0
-169 1 25.056 25.056 8.352 3 0 0
-170 1 33.408 33.408 8.352 3 0 0
-171 1 25.056 33.408 16.704 3 0 0
-172 1 33.408 25.056 16.704 3 0 0
-173 1 25.056 25.056 25.056 3 0 0
-174 1 33.408 33.408 25.056 3 0 0
-175 1 25.056 33.408 33.408 3 0 0
-176 1 33.408 25.056 33.408 3 0 0
-177 1 25.056 25.056 41.76 3 0 0
-178 1 33.408 33.408 41.76 3 0 0
-179 1 25.056 33.408 50.112 3 0 0
-180 1 33.408 25.056 50.112 3 0 0
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-182 1 33.408 33.408 58.464 3 0 0
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-184 1 33.408 25.056 66.816 3 0 0
-185 1 25.056 25.056 75.168 3 0 0
-186 1 33.408 33.408 75.168 3 0 0
-187 1 25.056 33.408 83.52 3 0 0
-188 1 33.408 25.056 83.52 3 0 0
-189 1 25.056 25.056 91.872 3 0 0
-190 1 33.408 33.408 91.872 3 0 0
-191 1 25.056 33.408 100.224 3 0 0
-192 1 33.408 25.056 100.224 3 0 0
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-194 1 33.408 50.112 8.352 3 0 0
-195 1 25.056 50.112 16.704 3 0 0
-196 1 33.408 41.76 16.704 3 0 0
-197 1 25.056 41.76 25.056 3 0 0
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-199 1 25.056 50.112 33.408 3 0 0
-200 1 33.408 41.76 33.408 3 0 0
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-206 1 33.408 50.112 58.464 3 0 0
-207 1 25.056 50.112 66.816 3 0 0
-208 1 33.408 41.76 66.816 3 0 0
-209 1 25.056 41.76 75.168 3 0 0
-210 1 33.408 50.112 75.168 3 0 0
-211 1 25.056 50.112 83.52 3 0 0
-212 1 33.408 41.76 83.52 3 0 0
-213 1 25.056 41.76 91.872 3 0 0
-214 1 33.408 50.112 91.872 3 0 0
-215 1 25.056 50.112 100.224 3 0 0
-216 1 33.408 41.76 100.224 3 0 0
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-218 1 33.408 66.816 8.352 3 0 0
-219 1 25.056 66.816 16.704 3 0 0
-220 1 33.408 58.464 16.704 3 0 0
-221 1 25.056 58.464 25.056 3 0 0
-222 1 33.408 66.816 25.056 3 0 0
-223 1 25.056 66.816 33.408 3 0 0
-224 1 33.408 58.464 33.408 3 0 0
-225 1 25.056 58.464 41.76 3 0 0
-226 1 33.408 66.816 41.76 3 0 0
-227 1 25.056 66.816 50.112 3 0 0
-228 1 33.408 58.464 50.112 3 0 0
-229 1 25.056 58.464 58.464 3 0 0
-230 1 33.408 66.816 58.464 3 0 0
-231 1 25.056 66.816 66.816 3 0 0
-232 1 33.408 58.464 66.816 3 0 0
-233 1 25.056 58.464 75.168 3 0 0
-234 1 33.408 66.816 75.168 3 0 0
-235 1 25.056 66.816 83.52 3 0 0
-236 1 33.408 58.464 83.52 3 0 0
-237 1 25.056 58.464 91.872 3 0 0
-238 1 33.408 66.816 91.872 3 0 0
-239 1 25.056 66.816 100.224 3 0 0
-240 1 33.408 58.464 100.224 3 0 0
-241 1 25.056 75.168 8.352 3 0 0
-242 1 33.408 83.52 8.352 3 0 0
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+3305 2 0.00 1 3.00000 66.81600 91.87200 41.76000
+3306 2 0.00 1 3.00000 66.81600 100.22400 50.11200
+3307 2 0.00 1 3.00000 58.46400 100.22400 58.46400
+3308 2 0.00 1 3.00000 58.46400 91.87200 66.81600
+3309 2 0.00 1 3.00000 58.46400 100.22400 75.16800
+3310 2 0.00 1 3.00000 58.46400 91.87200 83.52000
+3311 2 0.00 1 3.00000 66.81600 91.87200 91.87200
+3312 2 0.00 1 3.00000 58.46400 91.87200 100.22400
+3313 2 0.00 1 3.00000 75.16800 16.70400 8.35200
+3314 2 0.00 1 3.00000 75.16800 8.35200 16.70400
+3315 2 0.00 1 3.00000 83.52000 8.35200 25.05600
+3316 2 0.00 1 3.00000 75.16800 8.35200 33.40800
+3317 2 0.00 1 3.00000 75.16800 16.70400 41.76000
+3318 2 0.00 1 3.00000 75.16800 8.35200 50.11200
+3319 2 0.00 1 3.00000 83.52000 8.35200 58.46400
+3320 2 0.00 1 3.00000 83.52000 16.70400 66.81600
+3321 2 0.00 1 3.00000 83.52000 8.35200 75.16800
+3322 2 0.00 1 3.00000 83.52000 16.70400 83.52000
+3323 2 0.00 1 3.00000 75.16800 16.70400 91.87200
+3324 2 0.00 1 3.00000 83.52000 16.70400 100.22400
+3325 2 0.00 1 3.00000 83.52000 25.05600 8.35200
+3326 2 0.00 1 3.00000 75.16800 25.05600 16.70400
+3327 2 0.00 1 3.00000 75.16800 33.40800 25.05600
+3328 2 0.00 1 3.00000 75.16800 25.05600 33.40800
+3329 2 0.00 1 3.00000 83.52000 25.05600 41.76000
+3330 2 0.00 1 3.00000 75.16800 25.05600 50.11200
+3331 2 0.00 1 3.00000 83.52000 25.05600 58.46400
+3332 2 0.00 1 3.00000 75.16800 25.05600 66.81600
+3333 2 0.00 1 3.00000 75.16800 33.40800 75.16800
+3334 2 0.00 1 3.00000 83.52000 33.40800 83.52000
+3335 2 0.00 1 3.00000 75.16800 33.40800 91.87200
+3336 2 0.00 1 3.00000 75.16800 25.05600 100.22400
+3337 2 0.00 1 3.00000 75.16800 50.11200 8.35200
+3338 2 0.00 1 3.00000 75.16800 41.76000 16.70400
+3339 2 0.00 1 3.00000 83.52000 41.76000 25.05600
+3340 2 0.00 1 3.00000 83.52000 50.11200 33.40800
+3341 2 0.00 1 3.00000 75.16800 50.11200 41.76000
+3342 2 0.00 1 3.00000 83.52000 50.11200 50.11200
+3343 2 0.00 1 3.00000 75.16800 50.11200 58.46400
+3344 2 0.00 1 3.00000 75.16800 41.76000 66.81600
+3345 2 0.00 1 3.00000 75.16800 50.11200 75.16800
+3346 2 0.00 1 3.00000 83.52000 50.11200 83.52000
+3347 2 0.00 1 3.00000 83.52000 41.76000 91.87200
+3348 2 0.00 1 3.00000 83.52000 50.11200 100.22400
+3349 2 0.00 1 3.00000 83.52000 58.46400 8.35200
+3350 2 0.00 1 3.00000 75.16800 58.46400 16.70400
+3351 2 0.00 1 3.00000 75.16800 66.81600 25.05600
+3352 2 0.00 1 3.00000 83.52000 66.81600 33.40800
+3353 2 0.00 1 3.00000 75.16800 66.81600 41.76000
+3354 2 0.00 1 3.00000 75.16800 58.46400 50.11200
+3355 2 0.00 1 3.00000 83.52000 58.46400 58.46400
+3356 2 0.00 1 3.00000 83.52000 66.81600 66.81600
+3357 2 0.00 1 3.00000 75.16800 66.81600 75.16800
+3358 2 0.00 1 3.00000 75.16800 58.46400 83.52000
+3359 2 0.00 1 3.00000 75.16800 66.81600 91.87200
+3360 2 0.00 1 3.00000 75.16800 58.46400 100.22400
+3361 2 0.00 1 3.00000 75.16800 83.52000 8.35200
+3362 2 0.00 1 3.00000 75.16800 75.16800 16.70400
+3363 2 0.00 1 3.00000 75.16800 83.52000 25.05600
+3364 2 0.00 1 3.00000 75.16800 75.16800 33.40800
+3365 2 0.00 1 3.00000 83.52000 75.16800 41.76000
+3366 2 0.00 1 3.00000 75.16800 75.16800 50.11200
+3367 2 0.00 1 3.00000 83.52000 75.16800 58.46400
+3368 2 0.00 1 3.00000 75.16800 75.16800 66.81600
+3369 2 0.00 1 3.00000 83.52000 75.16800 75.16800
+3370 2 0.00 1 3.00000 83.52000 83.52000 83.52000
+3371 2 0.00 1 3.00000 83.52000 75.16800 91.87200
+3372 2 0.00 1 3.00000 83.52000 83.52000 100.22400
+3373 2 0.00 1 3.00000 75.16800 100.22400 8.35200
+3374 2 0.00 1 3.00000 75.16800 91.87200 16.70400
+3375 2 0.00 1 3.00000 75.16800 100.22400 25.05600
+3376 2 0.00 1 3.00000 75.16800 91.87200 33.40800
+3377 2 0.00 1 3.00000 75.16800 100.22400 41.76000
+3378 2 0.00 1 3.00000 75.16800 91.87200 50.11200
+3379 2 0.00 1 3.00000 83.52000 91.87200 58.46400
+3380 2 0.00 1 3.00000 83.52000 100.22400 66.81600
+3381 2 0.00 1 3.00000 75.16800 100.22400 75.16800
+3382 2 0.00 1 3.00000 75.16800 91.87200 83.52000
+3383 2 0.00 1 3.00000 83.52000 91.87200 91.87200
+3384 2 0.00 1 3.00000 75.16800 91.87200 100.22400
+3385 2 0.00 1 3.00000 91.87200 16.70400 8.35200
+3386 2 0.00 1 3.00000 91.87200 8.35200 16.70400
+3387 2 0.00 1 3.00000 91.87200 16.70400 25.05600
+3388 2 0.00 1 3.00000 91.87200 8.35200 33.40800
+3389 2 0.00 1 3.00000 100.22400 8.35200 41.76000
+3390 2 0.00 1 3.00000 100.22400 16.70400 50.11200
+3391 2 0.00 1 3.00000 91.87200 16.70400 58.46400
+3392 2 0.00 1 3.00000 91.87200 8.35200 66.81600
+3393 2 0.00 1 3.00000 91.87200 16.70400 75.16800
+3394 2 0.00 1 3.00000 91.87200 8.35200 83.52000
+3395 2 0.00 1 3.00000 91.87200 16.70400 91.87200
+3396 2 0.00 1 3.00000 91.87200 8.35200 100.22400
+3397 2 0.00 1 3.00000 91.87200 33.40800 8.35200
+3398 2 0.00 1 3.00000 100.22400 33.40800 16.70400
+3399 2 0.00 1 3.00000 91.87200 33.40800 25.05600
+3400 2 0.00 1 3.00000 100.22400 33.40800 33.40800
+3401 2 0.00 1 3.00000 100.22400 25.05600 41.76000
+3402 2 0.00 1 3.00000 91.87200 25.05600 50.11200
+3403 2 0.00 1 3.00000 100.22400 25.05600 58.46400
+3404 2 0.00 1 3.00000 100.22400 33.40800 66.81600
+3405 2 0.00 1 3.00000 91.87200 33.40800 75.16800
+3406 2 0.00 1 3.00000 100.22400 33.40800 83.52000
+3407 2 0.00 1 3.00000 100.22400 25.05600 91.87200
+3408 2 0.00 1 3.00000 91.87200 25.05600 100.22400
+3409 2 0.00 1 3.00000 100.22400 41.76000 8.35200
+3410 2 0.00 1 3.00000 91.87200 41.76000 16.70400
+3411 2 0.00 1 3.00000 91.87200 50.11200 25.05600
+3412 2 0.00 1 3.00000 91.87200 41.76000 33.40800
+3413 2 0.00 1 3.00000 91.87200 50.11200 41.76000
+3414 2 0.00 1 3.00000 100.22400 50.11200 50.11200
+3415 2 0.00 1 3.00000 91.87200 50.11200 58.46400
+3416 2 0.00 1 3.00000 91.87200 41.76000 66.81600
+3417 2 0.00 1 3.00000 91.87200 50.11200 75.16800
+3418 2 0.00 1 3.00000 91.87200 41.76000 83.52000
+3419 2 0.00 1 3.00000 91.87200 50.11200 91.87200
+3420 2 0.00 1 3.00000 91.87200 41.76000 100.22400
+3421 2 0.00 1 3.00000 91.87200 66.81600 8.35200
+3422 2 0.00 1 3.00000 100.22400 66.81600 16.70400
+3423 2 0.00 1 3.00000 91.87200 66.81600 25.05600
+3424 2 0.00 1 3.00000 100.22400 66.81600 33.40800
+3425 2 0.00 1 3.00000 100.22400 58.46400 41.76000
+3426 2 0.00 1 3.00000 100.22400 66.81600 50.11200
+3427 2 0.00 1 3.00000 91.87200 66.81600 58.46400
+3428 2 0.00 1 3.00000 100.22400 66.81600 66.81600
+3429 2 0.00 1 3.00000 100.22400 58.46400 75.16800
+3430 2 0.00 1 3.00000 91.87200 58.46400 83.52000
+3431 2 0.00 1 3.00000 100.22400 58.46400 91.87200
+3432 2 0.00 1 3.00000 100.22400 66.81600 100.22400
+3433 2 0.00 1 3.00000 100.22400 75.16800 8.35200
+3434 2 0.00 1 3.00000 100.22400 83.52000 16.70400
+3435 2 0.00 1 3.00000 91.87200 83.52000 25.05600
+3436 2 0.00 1 3.00000 91.87200 75.16800 33.40800
+3437 2 0.00 1 3.00000 100.22400 75.16800 41.76000
+3438 2 0.00 1 3.00000 100.22400 83.52000 50.11200
+3439 2 0.00 1 3.00000 91.87200 83.52000 58.46400
+3440 2 0.00 1 3.00000 91.87200 75.16800 66.81600
+3441 2 0.00 1 3.00000 91.87200 83.52000 75.16800
+3442 2 0.00 1 3.00000 100.22400 83.52000 83.52000
+3443 2 0.00 1 3.00000 91.87200 83.52000 91.87200
+3444 2 0.00 1 3.00000 100.22400 83.52000 100.22400
+3445 2 0.00 1 3.00000 91.87200 100.22400 8.35200
+3446 2 0.00 1 3.00000 100.22400 100.22400 16.70400
+3447 2 0.00 1 3.00000 100.22400 91.87200 25.05600
+3448 2 0.00 1 3.00000 100.22400 100.22400 33.40800
+3449 2 0.00 1 3.00000 91.87200 100.22400 41.76000
+3450 2 0.00 1 3.00000 91.87200 91.87200 50.11200
+3451 2 0.00 1 3.00000 91.87200 100.22400 58.46400
+3452 2 0.00 1 3.00000 91.87200 91.87200 66.81600
+3453 2 0.00 1 3.00000 91.87200 100.22400 75.16800
+3454 2 0.00 1 3.00000 100.22400 100.22400 83.52000
+3455 2 0.00 1 3.00000 91.87200 100.22400 91.87200
+3456 2 0.00 1 3.00000 100.22400 100.22400 100.22400
diff --git a/examples/USER/eff/Li-dendritic/in.Li-dendritic.min b/examples/USER/eff/Li-dendritic/in.Li-dendritic.min
index c83a54cdf..2c9d98696 100644
--- a/examples/USER/eff/Li-dendritic/in.Li-dendritic.min
+++ b/examples/USER/eff/Li-dendritic/in.Li-dendritic.min
@@ -1,26 +1,37 @@
variable sname index Li-dendritic
log ${sname}.min.log
units electron
newton on
boundary p p p
-atom_style hybrid charge electron
+atom_style electron
-read_data data.${sname}
+#read_data data.${sname}
+read_restart ${sname}.min.restart2
-pair_style eff/cut 50.112
+pair_style eff/cut 50.112 0 0
pair_coeff * *
communicate single vel yes
+compute effTemp all temp/eff
+
thermo 10
-thermo_style custom step etotal press
+thermo_style custom step etotal pe ke temp press
+thermo_modify temp effTemp
-dump 1 all custom 10 ${sname}.min.lammpstrj id type x y z q spin radius
+dump 1 all custom 10 ${sname}.min.lammpstrj id type q spin eradius x y z
dump 2 all xyz 10 ${sname}.min.xyz
-min_style cg
-min_modify line quadratic dmax 2.0
-minimize 0.0 1.0e-5 10000 100000
+restart 10 ${sname}.nve.restart1 ${sname}.nve.restart2
+
+#min_style cg
+#min_modify line quadratic dmax 2.0
+#minimize 0.0 1.0e-5 10000 100000
+
+velocity all create 300.0 4928459 rot yes dist gaussian
+
+fix 1 all nve/eff
+run 100
diff --git a/examples/USER/eff/Li-dendritic/in.Li-dendritic.nvt b/examples/USER/eff/Li-dendritic/in.Li-dendritic.nvt
index ea4d99d90..8ae71f9a9 100644
--- a/examples/USER/eff/Li-dendritic/in.Li-dendritic.nvt
+++ b/examples/USER/eff/Li-dendritic/in.Li-dendritic.nvt
@@ -1,52 +1,51 @@
variable sname index Li-dendritic
log ${sname}.min.log
units electron
newton on
boundary p p p
-atom_style hybrid charge electron
+atom_style electron
-#read_data data.${sname}
-read_restart ${sname}.min.restart
+read_data data.${sname}
+#read_restart ${sname}.min.restart
-pair_style eff/cut 50.112
+pair_style eff/cut 50.112 0 0
pair_coeff * *
communicate single vel yes
+compute effTemp all temp/eff
+compute effPress all pressure effTemp
-communicate single vel yes
-
-thermo 100
-communicate single vel yes
-
+thermo 10
thermo_style custom step pe temp press
+thermo_modify temp effTemp press effPress
print "Starting minimizer"
min_style cg
-#dump 1 all custom 100 ${sname}.min.lammpstrj id type x y z q spin radius
+#dump 1 all custom 100 ${sname}.min.lammpstrj id type x y z q spin eradius
#dump 2 all xyz 100 ${sname}.min.xyz
-min_modify line quadratic
-minimize 1.0e-10 1.0e-10 1 2
+min_modify line quadratic dmax 0.05
+minimize 0 1.0e-7 1000 2000
-#write_restart ${sname}.min.restart
+write_restart ${sname}.min.restart
#undump 1
#undump 2
# NVT
reset_timestep 0
timestep 0.005
+
print "Starting nvt"
-#fix 1 all nve/eff
-fix 1 all nvt/eff 300.0 300.0 0.1
-dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z spin radius
+fix 1 all nvt/eff temp 300.0 300.0 0.1
+dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z spin eradius
dump 2 all xyz 100 ${sname}.nvt.xyz
restart 100 ${sname}.nvt.restart1 ${sname}.nvt.restart2
run 10000
undump 1
undump 2
diff --git a/examples/USER/eff/Li-shock/README b/examples/USER/eff/Li-shock/README
deleted file mode 100644
index 928c4918a..000000000
--- a/examples/USER/eff/Li-shock/README
+++ /dev/null
@@ -1,2 +0,0 @@
-This example is just for illustration purposes, and should not be used to determine the proper dynamics of this system because the cell size is too small (you will not get the correct energies). Note, the impact velocities are introduced in the data file, but the user may choose to override these with the velocity command in LAMMPS.
-
diff --git a/examples/USER/eff/Li-shock/data.lishock b/examples/USER/eff/Li-shock/data.lishock
deleted file mode 100755
index 1561ce086..000000000
--- a/examples/USER/eff/Li-shock/data.lishock
+++ /dev/null
@@ -1,13843 +0,0 @@
-Created by AJB
-
-6912 atoms
-2 atom types
-
--205.448 200.448 xlo xhi
-0.0 25.0560 ylo yhi
-0.0 25.0560 zlo zhi
-
-Masses
-
-1 6.941000 # Li nuclei mass
-2 1.000000 # electron mass
-
-Atoms
-#tag|type|x|y|z|q|spin|r
-1 1 4.366227 4.073547 4.174716 3.000000 0 0
-2 1 8.015197 8.131971 4.142375 3.000000 0 0
-3 1 4.261472 8.440564 8.238099 3.000000 0 0
-4 1 8.014788 4.024823 8.534886 3.000000 0 0
-5 1 4.05791 4.221641 12.68838 3.000000 0 0
-6 1 8.304696 8.354729 12.527547 3.000000 0 0
-7 1 4.089486 8.003159 17.238187 3.000000 0 0
-8 1 8.587335 4.364931 16.331085 3.000000 0 0
-9 1 3.902371 4.332097 20.948412 3.000000 0 0
-10 1 8.45269 8.570484 20.936279 3.000000 0 0
-11 1 4.132709 8.134229 0.294103 3.000000 0 0
-12 1 8.293372 4.125858 24.841832 3.000000 0 0
-13 1 3.951099 12.720172 4.241754 3.000000 0 0
-14 1 8.18781 16.593173 4.063514 3.000000 0 0
-15 1 4.064604 17.047798 8.413562 3.000000 0 0
-16 1 8.244492 12.451846 8.645075 3.000000 0 0
-17 1 3.776865 12.644841 12.825559 3.000000 0 0
-18 1 8.550407 16.590061 12.681531 3.000000 0 0
-19 1 4.310758 16.219119 16.933769 3.000000 0 0
-20 1 8.112669 12.753162 16.648338 3.000000 0 0
-21 1 4.026234 12.442104 21.241736 3.000000 0 0
-22 1 8.382339 16.79752 20.788781 3.000000 0 0
-23 1 4.190757 16.929381 24.93402 3.000000 0 0
-24 1 8.222746 12.373778 0.109172 3.000000 0 0
-25 1 3.833261 21.036717 4.176523 3.000000 0 0
-26 1 8.45142 0.027003 4.263671 3.000000 0 0
-27 1 4.010001 24.940316 8.305952 3.000000 0 0
-28 1 8.109906 21.093456 8.19519 3.000000 0 0
-29 1 4.267764 20.853859 12.815999 3.000000 0 0
-30 1 8.464784 24.880573 12.142882 3.000000 0 0
-31 1 4.568885 0.270461 16.422004 3.000000 0 0
-32 1 8.288915 20.806659 16.496972 3.000000 0 0
-33 1 4.413691 21.065327 20.490862 3.000000 0 0
-34 1 8.679054 0.447339 20.728485 3.000000 0 0
-35 1 4.062637 0.054178 0.029188 3.000000 0 0
-36 1 8.343423 21.174883 25.022042 3.000000 0 0
-37 1 11.962123 4.537927 4.303362 3.000000 0 0
-38 1 16.452769 8.255992 4.196595 3.000000 0 0
-39 1 12.478533 8.439801 8.077208 3.000000 0 0
-40 1 16.491235 3.855337 8.593308 3.000000 0 0
-41 1 12.524024 4.47225 12.398965 3.000000 0 0
-42 1 16.866254 8.48216 12.398797 3.000000 0 0
-43 1 12.38752 8.685834 16.443113 3.000000 0 0
-44 1 16.801844 4.595313 16.589477 3.000000 0 0
-45 1 12.687989 4.776818 20.652757 3.000000 0 0
-46 1 16.876511 8.424446 21.00702 3.000000 0 0
-47 1 12.596161 8.208781 0.382012 3.000000 0 0
-48 1 16.744288 4.157122 0.082472 3.000000 0 0
-49 1 12.395052 12.506359 4.319301 3.000000 0 0
-50 1 16.830518 16.370067 3.972573 3.000000 0 0
-51 1 12.452148 16.542117 8.256625 3.000000 0 0
-52 1 16.793403 12.292761 8.254483 3.000000 0 0
-53 1 12.489273 12.742175 12.44758 3.000000 0 0
-54 1 16.661042 16.598446 12.456181 3.000000 0 0
-55 1 12.592103 16.800809 17.050997 3.000000 0 0
-56 1 16.983103 12.217594 16.765324 3.000000 0 0
-57 1 12.82341 12.312291 20.850256 3.000000 0 0
-58 1 16.784154 16.649424 21.197587 3.000000 0 0
-59 1 12.429072 16.30552 0.12101 3.000000 0 0
-60 1 16.76854 12.290378 25.029988 3.000000 0 0
-61 1 12.350783 20.625027 4.196214 3.000000 0 0
-62 1 16.691389 24.944812 4.135863 3.000000 0 0
-63 1 12.524771 24.609664 7.891456 3.000000 0 0
-64 1 16.396441 20.857701 8.016537 3.000000 0 0
-65 1 12.773697 20.557659 12.235001 3.000000 0 0
-66 1 17.038979 24.805557 12.656301 3.000000 0 0
-67 1 12.899493 0.387864 16.541011 3.000000 0 0
-68 1 16.465447 20.671602 16.856259 3.000000 0 0
-69 1 12.630735 20.890263 20.975417 3.000000 0 0
-70 1 16.77086 0.405046 21.006958 3.000000 0 0
-71 1 12.515083 0.178285 0.23953 3.000000 0 0
-72 1 16.565513 20.645978 24.900556 3.000000 0 0
-73 1 21.132532 4.037372 4.217652 3.000000 0 0
-74 1 0.038836 8.403152 4.372958 3.000000 0 0
-75 1 20.638263 8.255209 8.301362 3.000000 0 0
-76 1 24.936707 4.03084 8.301326 3.000000 0 0
-77 1 20.981742 4.272236 12.286077 3.000000 0 0
-78 1 24.939967 8.399398 12.394663 3.000000 0 0
-79 1 20.878401 8.292785 16.655531 3.000000 0 0
-80 1 24.969926 4.575641 16.551327 3.000000 0 0
-81 1 21.096196 4.114044 20.947365 3.000000 0 0
-82 1 25.049928 8.548128 21.139524 3.000000 0 0
-83 1 21.042045 8.298167 0.100921 3.000000 0 0
-84 1 0.14843 4.187229 0.144043 3.000000 0 0
-85 1 21.01138 12.385128 4.30779 3.000000 0 0
-86 1 24.936097 16.765296 4.196326 3.000000 0 0
-87 1 20.947817 16.837463 8.364919 3.000000 0 0
-88 1 24.625453 12.510496 8.570384 3.000000 0 0
-89 1 20.876758 12.660374 12.448447 3.000000 0 0
-90 1 24.92584 16.980761 12.371669 3.000000 0 0
-91 1 21.189081 16.57822 16.721317 3.000000 0 0
-92 1 24.878417 12.410817 16.604856 3.000000 0 0
-93 1 20.740479 12.668253 21.043706 3.000000 0 0
-94 1 0.094684 16.691931 21.210267 3.000000 0 0
-95 1 20.730422 16.695036 0.086775 3.000000 0 0
-96 1 24.79645 12.499623 0.302497 3.000000 0 0
-97 1 20.693512 20.807446 4.31313 3.000000 0 0
-98 1 24.907549 0.01887 4.114409 3.000000 0 0
-99 1 21.029632 24.513605 8.236006 3.000000 0 0
-100 1 0.180542 21.033579 8.217018 3.000000 0 0
-101 1 21.329493 20.695004 12.48975 3.000000 0 0
-102 1 25.010639 0.250599 12.319274 3.000000 0 0
-103 1 20.940677 0.06944 16.493602 3.000000 0 0
-104 1 0.743452 20.720033 16.479671 3.000000 0 0
-105 1 21.270237 20.784592 20.595619 3.000000 0 0
-106 1 0.001954 0.462958 20.864623 3.000000 0 0
-107 1 21.120638 24.762329 0.01406 3.000000 0 0
-108 1 25.022885 20.9383 24.977797 3.000000 0 0
-109 1 29.422227 4.073547 4.174716 3.000000 0 0
-110 1 33.071197 8.131971 4.142375 3.000000 0 0
-111 1 29.317472 8.440564 8.238099 3.000000 0 0
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-1785 2 66.917681 12.363132 21.231745 0 1 3.117323
-1786 2 62.674741 16.272919 21.004281 0 -1 3.161635
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-1788 2 66.769116 16.343293 0.078649 0 -1 3.070329
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-1790 2 62.378336 24.940141 4.197516 0 1 3.091144
-1791 2 62.672869 20.785845 8.225764 0 -1 3.029282
-1792 2 66.482488 24.61573 8.350534 0 1 3.150391
-1793 2 66.463998 20.348298 13.075338 0 1 3.148157
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-1795 2 62.585773 20.849304 16.905012 0 -1 3.165765
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-1797 2 66.328965 20.268397 20.602188 0 1 3.134493
-1798 2 63.076953 0.881896 20.733475 0 -1 3.339252
-1799 2 62.53585 20.965473 24.845789 0 -1 3.165848
-1800 2 66.529987 24.735628 24.964966 0 1 3.185591
-1801 2 75.002632 4.086068 4.063757 0 1 3.063680
-1802 2 71.492759 8.116198 4.120509 0 -1 3.172836
-1803 2 71.157117 3.34648 8.358231 0 -1 3.277951
-1804 2 74.46748 8.233181 8.472978 0 1 3.143367
-1805 2 75.091343 4.270716 12.488686 0 1 3.055544
-1806 2 71.121749 8.33771 12.625611 0 -1 3.170727
-1807 2 71.062856 4.451688 16.7473 0 1 3.090721
-1808 2 50.607657 8.390418 16.058079 0 -1 3.131536
-1809 2 75.125341 4.521311 20.971595 0 1 3.078149
-1810 2 71.218057 8.087873 20.866209 0 -1 3.195901
-1811 2 71.215494 3.455367 0.066948 0 -1 3.300191
-1812 2 75.083622 8.58407 0.050263 0 1 3.146925
-1813 2 75.148706 12.69952 4.541397 0 1 3.103251
-1814 2 70.915526 16.571193 4.092421 0 -1 3.104236
-1815 2 70.89108 12.449323 8.260202 0 -1 3.085118
-1816 2 74.723109 17.208536 8.312893 0 1 3.165551
-1817 2 74.874487 12.879064 12.481716 0 1 3.122681
-1818 2 70.93865 16.478736 12.41787 0 -1 3.103394
-1819 2 71.105389 12.118068 16.94343 0 1 3.161815
-1820 2 50.447843 16.514623 16.287829 0 -1 3.208107
-1821 2 75.137 12.775201 20.721548 0 -1 3.144923
-1822 2 71.172038 16.701084 21.183894 0 1 3.141126
-1823 2 71.054118 12.459452 24.99531 0 -1 3.079109
-1824 2 50.153469 16.875705 0.357136 0 1 3.200561
-1825 2 74.910992 20.995557 4.202556 0 -1 3.160245
-1826 2 70.972242 24.377978 4.081618 0 1 3.116433
-1827 2 70.423384 20.920841 8.621964 0 -1 3.115842
-1828 2 75.09974 24.88781 8.132595 0 1 3.034535
-1829 2 50.382869 20.785664 12.05189 0 -1 3.126207
-1830 2 71.007616 24.74654 12.468102 0 1 3.108018
-1831 2 72.043716 20.4148 16.621654 0 1 3.229754
-1832 2 74.908571 0.558496 16.441217 0 -1 3.380067
-1833 2 50.555628 20.603137 21.022799 0 -1 3.247957
-1834 2 71.295928 24.862782 20.791221 0 1 3.161720
-1835 2 70.718679 20.864032 24.515509 0 -1 3.216526
-1836 2 50.220519 24.863379 24.930507 0 1 3.096348
-1837 2 79.534878 4.068686 4.17793 0 1 0.708379
-1838 2 79.534098 4.07007 4.177793 0 -1 0.708984
-1839 2 83.181113 8.131589 4.143227 0 1 0.709010
-1840 2 83.180064 8.132773 4.143582 0 -1 0.708043
-1841 2 79.427345 8.438437 8.24031 0 1 0.708062
-1842 2 79.426258 8.437756 8.240349 0 -1 0.708582
-1843 2 83.183009 4.025973 8.533365 0 1 0.708089
-1844 2 83.182418 4.026209 8.532983 0 -1 0.708305
-1845 2 79.227675 4.215471 12.688383 0 1 0.708118
-1846 2 79.226549 4.215767 12.68859 0 -1 0.709595
-1847 2 83.474385 8.352235 12.525513 0 1 0.709424
-1848 2 83.472997 8.3523 12.525328 0 -1 0.708269
-1849 2 79.256479 8.002068 17.242536 0 1 0.708333
-1850 2 79.256836 8.001659 17.242188 0 -1 0.707655
-1851 2 83.747914 4.369469 16.329127 0 1 0.708327
-1852 2 83.748682 4.368298 16.330306 0 -1 0.708330
-1853 2 79.072652 4.329656 20.944869 0 1 0.708351
-1854 2 79.072214 4.329044 20.944613 0 -1 0.707639
-1855 2 83.622882 8.570872 20.941111 0 1 0.709776
-1856 2 83.622714 8.56972 20.941329 0 -1 0.707971
-1857 2 79.300608 8.138662 0.29315 0 1 0.708645
-1858 2 79.299677 8.137769 0.294101 0 -1 0.708825
-1859 2 83.457318 4.123868 24.839277 0 1 0.707777
-1860 2 83.45742 4.124422 24.838403 0 -1 0.708894
-1861 2 79.122376 12.719996 4.243509 0 1 0.708623
-1862 2 79.12237 12.719498 4.24429 0 -1 0.707828
-1863 2 83.35644 16.589651 4.0673 0 1 0.708470
-1864 2 83.356946 16.589383 4.066988 0 -1 0.708333
-1865 2 79.234557 17.045551 8.41027 0 1 0.708677
-1866 2 79.234593 17.046845 8.41108 0 -1 0.709063
-1867 2 83.41169 12.452866 8.644849 0 1 0.709051
-1868 2 83.411728 12.454292 8.643952 0 -1 0.708247
-1869 2 78.945093 12.645883 12.824851 0 1 0.708093
-1870 2 78.944373 12.645806 12.825582 0 -1 0.709401
-1871 2 83.724925 16.590091 12.684018 0 1 0.708620
-1872 2 83.724146 16.590718 12.682955 0 -1 0.707764
-1873 2 79.485078 16.219164 16.93519 0 1 0.707492
-1874 2 79.4848 16.218591 16.935242 0 -1 0.708443
-1875 2 83.278958 12.758726 16.643881 0 1 0.708518
-1876 2 83.278983 12.758238 16.644467 0 -1 0.708329
-1877 2 79.196906 12.443097 21.246286 0 1 0.709032
-1878 2 79.19657 12.443582 21.245179 0 -1 0.707925
-1879 2 83.547803 16.796818 20.789417 0 1 0.708751
-1880 2 83.547097 16.797664 20.790735 0 -1 0.708242
-1881 2 79.364092 16.930117 24.934026 0 1 0.708030
-1882 2 79.36399 16.930729 24.933182 0 -1 0.709722
-1883 2 83.390944 12.376329 0.110999 0 1 0.708777
-1884 2 83.391583 12.377698 0.112021 0 -1 0.708324
-1885 2 79.002841 21.037583 4.17641 0 1 0.708250
-1886 2 79.003664 21.037976 4.176707 0 -1 0.707803
-1887 2 83.613121 0.028359 4.263107 0 1 0.708584
-1888 2 83.614353 0.027428 4.262857 0 -1 0.708374
-1889 2 79.179159 24.939969 8.3017 0 1 0.707838
-1890 2 79.17826 24.939977 8.302654 0 -1 0.709208
-1891 2 83.280662 21.092731 8.197613 0 1 0.708489
-1892 2 83.279841 21.091613 8.196079 0 -1 0.708104
-1893 2 79.434682 20.851774 12.814538 0 1 0.708248
-1894 2 79.434486 20.851767 12.813909 0 -1 0.707865
-1895 2 83.633634 24.879617 12.139104 0 1 0.709171
-1896 2 83.6334 24.879543 12.140512 0 -1 0.708057
-1897 2 79.73753 0.271418 16.420708 0 1 0.708093
-1898 2 79.738001 0.272592 16.419296 0 -1 0.709009
-1899 2 83.451891 20.804712 16.496818 0 1 0.709292
-1900 2 83.452058 20.805621 16.497462 0 -1 0.707971
-1901 2 79.581151 21.064471 20.48971 0 1 0.709085
-1902 2 79.582637 21.063762 20.490608 0 -1 0.708367
-1903 2 83.848319 0.446431 20.730957 0 1 0.708757
-1904 2 83.848285 0.446793 20.730375 0 -1 0.708967
-1905 2 79.23439 0.053248 0.031314 0 1 0.707665
-1906 2 79.233375 0.052975 0.031237 0 -1 0.708694
-1907 2 83.512741 21.178866 25.02399 0 1 0.708253
-1908 2 83.511496 21.177948 25.023976 0 -1 0.708826
-1909 2 87.133449 4.535733 4.307234 0 1 0.708452
-1910 2 87.134747 4.534788 4.306985 0 -1 0.707766
-1911 2 91.619752 8.257484 4.201128 0 1 0.707885
-1912 2 91.620781 8.257605 4.201261 0 -1 0.708188
-1913 2 87.647566 8.449161 8.080555 0 1 0.709727
-1914 2 87.647432 8.448162 8.081392 0 -1 0.708113
-1915 2 91.655387 3.86044 8.594007 0 1 0.708043
-1916 2 91.655046 3.85999 8.59426 0 -1 0.709817
-1917 2 87.69255 4.472092 12.398251 0 1 0.708074
-1918 2 87.692849 4.471825 12.397994 0 -1 0.708289
-1919 2 92.037509 8.482831 12.402322 0 1 0.707738
-1920 2 92.037325 8.482657 12.402635 0 -1 0.708205
-1921 2 87.55359 8.686272 16.438948 0 1 0.708257
-1922 2 87.553551 8.686608 16.439381 0 -1 0.707891
-1923 2 91.968816 4.597714 16.589126 0 1 0.708477
-1924 2 91.968802 4.596772 16.588894 0 -1 0.709414
-1925 2 87.851431 4.779175 20.651252 0 1 0.708716
-1926 2 87.851161 4.779032 20.650984 0 -1 0.707720
-1927 2 92.048822 8.427267 21.006413 0 1 0.708437
-1928 2 92.048751 8.427095 21.006415 0 -1 0.708398
-1929 2 87.762768 8.214265 0.381168 0 1 0.707899
-1930 2 87.762182 8.213415 0.380424 0 -1 0.708245
-1931 2 91.913746 4.160362 0.08105 0 1 0.708382
-1932 2 91.913207 4.159522 0.080669 0 -1 0.709326
-1933 2 87.566636 12.506549 4.319615 0 1 0.709145
-1934 2 87.566376 12.506015 4.318412 0 -1 0.708277
-1935 2 92.00022 16.368034 3.970537 0 1 0.708708
-1936 2 91.999681 16.367572 3.972403 0 -1 0.708286
-1937 2 87.621118 16.545006 8.254008 0 1 0.708379
-1938 2 87.620508 16.545449 8.254205 0 -1 0.708183
-1939 2 91.959752 12.28978 8.254747 0 1 0.708646
-1940 2 91.959573 12.290684 8.254602 0 -1 0.708485
-1941 2 87.655107 12.739315 12.445392 0 1 0.708979
-1942 2 87.655748 12.738755 12.446442 0 -1 0.708341
-1943 2 91.827137 16.595171 12.455126 0 1 0.708177
-1944 2 91.827456 16.595724 12.454841 0 -1 0.708500
-1945 2 87.760091 16.799707 17.050162 0 1 0.709918
-1946 2 87.759855 16.798644 17.049574 0 -1 0.707859
-1947 2 92.153171 12.216151 16.764394 0 1 0.708673
-1948 2 92.153828 12.216499 16.764181 0 -1 0.707800
-1949 2 87.989693 12.310873 20.845971 0 1 0.708503
-1950 2 87.990535 12.311046 20.846154 0 -1 0.708314
-1951 2 91.95728 16.643942 21.195353 0 1 0.708148
-1952 2 91.957922 16.645035 21.195218 0 -1 0.708058
-1953 2 87.597595 16.303389 0.12312 0 1 0.708968
-1954 2 87.596586 16.302498 0.122718 0 -1 0.708041
-1955 2 91.938546 12.284172 25.029787 0 1 0.707793
-1956 2 91.937528 12.284097 25.02928 0 -1 0.708547
-1957 2 87.518717 20.628663 4.198534 0 1 0.708969
-1958 2 87.51728 20.629547 4.19829 0 -1 0.708285
-1959 2 91.862944 24.942392 4.135923 0 1 0.708363
-1960 2 91.862987 24.943696 4.135871 0 -1 0.709349
-1961 2 87.689787 24.609162 7.892355 0 1 0.707682
-1962 2 87.690882 24.610225 7.890876 0 -1 0.708716
-1963 2 91.565796 20.857797 8.018176 0 1 0.708248
-1964 2 91.566005 20.858256 8.019023 0 -1 0.707532
-1965 2 87.938021 20.559322 12.237416 0 1 0.708707
-1966 2 87.93958 20.55984 12.238089 0 -1 0.708114
-1967 2 92.206954 24.800084 12.6546 0 1 0.707930
-1968 2 92.20915 24.799803 12.655038 0 -1 0.708689
-1969 2 88.061556 0.389632 16.54445 0 1 0.708271
-1970 2 88.061589 0.389977 16.544381 0 -1 0.708639
-1971 2 91.629512 20.671303 16.859803 0 1 0.707569
-1972 2 91.630205 20.671625 16.859722 0 -1 0.709140
-1973 2 87.798228 20.890314 20.976745 0 1 0.708148
-1974 2 87.799094 20.890203 20.976267 0 -1 0.708161
-1975 2 91.937746 0.403503 21.008303 0 1 0.708203
-1976 2 91.939227 0.403618 21.008664 0 -1 0.709206
-1977 2 87.683316 0.178097 0.236489 0 1 0.708292
-1978 2 87.684582 0.178648 0.23754 0 -1 0.709027
-1979 2 91.733287 20.643904 24.899572 0 1 0.709244
-1980 2 91.73305 20.644723 24.898936 0 -1 0.708183
-1981 2 96.300898 4.033301 4.217487 0 1 0.708238
-1982 2 96.30123 4.032773 4.217512 0 -1 0.708244
-1983 2 75.207277 8.40639 4.371587 0 1 0.707510
-1984 2 75.208831 8.406453 4.371807 0 -1 0.708718
-1985 2 95.801416 8.260242 8.301654 0 1 0.709160
-1986 2 95.803344 8.260118 8.301734 0 -1 0.708192
-1987 2 100.104725 4.029735 8.298638 0 1 0.708183
-1988 2 100.105825 4.029937 8.29869 0 -1 0.709589
-1989 2 96.14916 4.271234 12.285812 0 1 0.708126
-1990 2 96.14909 4.270667 12.286751 0 -1 0.708512
-1991 2 100.105988 8.401675 12.392586 0 1 0.708494
-1992 2 100.106823 8.401458 12.39045 0 -1 0.707828
-1993 2 96.047725 8.293551 16.656668 0 1 0.708199
-1994 2 96.048071 8.293606 16.657028 0 -1 0.708231
-1995 2 100.138761 4.571236 16.551143 0 1 0.708184
-1996 2 100.13837 4.571111 16.551038 0 -1 0.708246
-1997 2 96.261374 4.113495 20.948854 0 1 0.707993
-1998 2 96.261625 4.112513 20.947864 0 -1 0.708822
-1999 2 100.215732 8.544517 21.138692 0 1 0.708957
-2000 2 100.215246 8.543688 21.139607 0 -1 0.707566
-2001 2 96.210416 8.295175 0.097522 0 1 0.709495
-2002 2 96.211612 8.294942 0.097124 0 -1 0.708062
-2003 2 75.31435 4.18819 0.148491 0 1 0.708052
-2004 2 75.315341 4.188254 0.148687 0 -1 0.709715
-2005 2 96.176921 12.382489 4.308136 0 1 0.708840
-2006 2 96.176861 12.382375 4.307744 0 -1 0.708165
-2007 2 100.105676 16.769666 4.199564 0 1 0.707964
-2008 2 100.105915 16.768584 4.199102 0 -1 0.709049
-2009 2 96.118233 16.83601 8.370835 0 1 0.708230
-2010 2 96.119225 16.835967 8.370528 0 -1 0.708329
-2011 2 99.793155 12.509694 8.570416 0 1 0.708105
-2012 2 99.793059 12.509501 8.57068 0 -1 0.708140
-2013 2 96.043672 12.658963 12.448282 0 1 0.708378
-2014 2 96.043971 12.658339 12.448962 0 -1 0.708249
-2015 2 100.093032 16.9823 12.368173 0 1 0.708484
-2016 2 100.093523 16.980951 12.366861 0 -1 0.707484
-2017 2 96.353811 16.576829 16.714268 0 1 0.708758
-2018 2 96.354125 16.577608 16.714853 0 -1 0.708844
-2019 2 100.046119 12.40638 16.605232 0 1 0.708378
-2020 2 100.045316 12.40628 16.604363 0 -1 0.708469
-2021 2 95.908521 12.664017 21.041273 0 1 0.708077
-2022 2 95.907363 12.664831 21.0401 0 -1 0.708791
-2023 2 75.260344 16.687464 21.210041 0 1 0.708245
-2024 2 75.260419 16.687348 21.21074 0 -1 0.708249
-2025 2 95.892612 16.697745 0.088006 0 1 0.709168
-2026 2 95.893511 16.697779 0.086659 0 -1 0.708098
-2027 2 99.964453 12.500979 0.304879 0 1 0.708569
-2028 2 99.964601 12.500494 0.305433 0 -1 0.708216
-2029 2 95.859978 20.804752 4.312795 0 1 0.708578
-2030 2 95.859974 20.8067 4.312557 0 -1 0.708049
-2031 2 100.073557 0.018474 4.112652 0 1 0.707953
-2032 2 100.071806 0.019512 4.112801 0 -1 0.708208
-2033 2 96.199454 24.515226 8.235276 0 1 0.708405
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-6903 0.207047 -0.008661 0.024210 -0.016528
-6904 0.197367 -0.004346 -0.014972 0.001538
-6905 0.176726 0.006750 -0.003729 -0.007761
-6906 0.194254 0.011266 -0.030698 -0.004146
-6907 0.184542 -0.005466 0.021018 0.008593
-6908 0.198348 -0.005436 0.009343 0.003939
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-6912 0.170785 -0.020656 0.015159 0.009374
diff --git a/examples/USER/eff/Li-shock/in.lishock b/examples/USER/eff/Li-shock/in.lishock
deleted file mode 100755
index e228c11cd..000000000
--- a/examples/USER/eff/Li-shock/in.lishock
+++ /dev/null
@@ -1,32 +0,0 @@
-variable sname index lishock
-
-units electron
-newton on
-boundary s p p
-
-atom_style hybrid charge electron
-
-read_data data.${sname}
-#read_restart ${sname}.nve.restart1
-
-pair_style eff/cut 12.528
-pair_coeff * *
-
-communicate single vel yes
-
-timestep 0.005
-
-fix 1 all nve/eff
-
-thermo 1000
-thermo_style custom step etotal temp press
-
-restart 1000 ${sname}.nve.restart1 ${sname}.nve.restart2
-compute peatom all pe/atom
-compute keatom all ke/atom/eff
-dump 1 all custom 1000 ${sname}.nve.lammpstrj id type x y z spin radius vx vy vz vr c_keatom c_peatom
-
-run 1500000
-
-unfix 1
-undump 1
diff --git a/examples/USER/eff/Li-solid/README b/examples/USER/eff/Li-solid/README
new file mode 100644
index 000000000..34b9b3d78
--- /dev/null
+++ b/examples/USER/eff/Li-solid/README
@@ -0,0 +1,3 @@
+Lithium fcc example, verifies global pressure, computed through the total virials and kinetics,
+is equal to the sum of atomic virials and kinetics.
+
diff --git a/examples/USER/eff/Li-solid/data.Li b/examples/USER/eff/Li-solid/data.Li
new file mode 100644
index 000000000..f4c85fe73
--- /dev/null
+++ b/examples/USER/eff/Li-solid/data.Li
@@ -0,0 +1,2016 @@
+Created by AJB
+
+2000 atoms
+2 atom types
+
+0.000000 41.760000 xlo xhi
+0.000000 41.760000 ylo yhi
+0.000000 41.760000 zlo zhi
+
+Masses
+
+1 6.941000
+2 1.000000
+
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+
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+1998 2 0.000000 -1 3.000000 37.584000 41.760000 37.584000
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diff --git a/examples/USER/eff/Li-solid/in.Li b/examples/USER/eff/Li-solid/in.Li
new file mode 100644
index 000000000..5b9408f0e
--- /dev/null
+++ b/examples/USER/eff/Li-solid/in.Li
@@ -0,0 +1,34 @@
+variable sname index Li
+log ${sname}.spe.log
+
+units electron
+newton off
+boundary p p p
+
+atom_style electron
+
+read_data data.${sname}
+
+pair_style eff/cut 20.88 1 1
+pair_coeff * *
+
+communicate single vel yes
+
+neigh_modify one 2000 page 20000
+
+compute effTemp all temp/eff
+compute effPress all pressure effTemp
+
+compute peratom all stress/atom
+compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
+variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
+
+thermo 1
+thermo_style custom step etotal pe ke temp press v_press
+thermo_modify temp effTemp press effPress
+
+fix 1 all npt/eff temp 3000.0 3000.0 0.1 iso 1e7 1e7 1.0
+dump 1 all custom 1 ${sname}.spe.lammpstrj id type x y z spin eradius
+
+run 100000
+
diff --git a/examples/USER/eff/README b/examples/USER/eff/README
index 0f7ac4543..244447373 100644
--- a/examples/USER/eff/README
+++ b/examples/USER/eff/README
@@ -1,7 +1,11 @@
NOTE: most of these examples are provided to demonstrate the
functionality of pEFF, i.e. as illustrative examples, and should not
be used w/out including the proper equilibration procedures, or data
files with unit cell sizes appropriate for minimum image calculations.
+Also, most of the electron masses are set to 1, instead of the true
+electron mass in amu. If the electron mass is set to the true value,
+the recommended integration time step should be 0.0001 (i.e. need to
+change it with the "timestep 0.0001" command)
+
For more details, please contact the author at
-ajaramil@wag.caltech.edu.
-
+Andres Jaramillo-Botero, ajaramil@wag.caltech.edu
diff --git a/src/MANYBODY/Install.sh b/src/MANYBODY/Install.sh
index c0e2f4d95..0817b08cb 100644
--- a/src/MANYBODY/Install.sh
+++ b/src/MANYBODY/Install.sh
@@ -1,62 +1,62 @@
# Install/unInstall package files in LAMMPS
# for unInstall, also unInstall/Install OPT package if installed
# so it will remove OPT files that depend on MANYBODY files,
# then replace others
if (test $1 = 1) then
cp fix_qeq_comb.cpp ..
cp pair_airebo.cpp ..
cp pair_comb.cpp ..
cp pair_eam.cpp ..
cp pair_eam_alloy.cpp ..
cp pair_eam_fs.cpp ..
cp pair_eim.cpp ..
cp pair_sw.cpp ..
cp pair_tersoff.cpp ..
cp pair_tersoff_zbl.cpp ..
cp fix_qeq_comb.h ..
cp pair_airebo.h ..
cp pair_comb.h ..
cp pair_eam.h ..
cp pair_eam_alloy.h ..
cp pair_eam_fs.h ..
cp pair_eim.h ..
cp pair_sw.h ..
cp pair_tersoff.h ..
cp pair_tersoff_zbl.h ..
if (test -e ../pair_lj_cut_opt.h) then
cd ../OPT; sh Install.sh 1
fi
elif (test $1 = 0) then
rm ../fix_qeq_comb.cpp
rm ../pair_airebo.cpp
rm ../pair_comb.cpp
rm ../pair_eam.cpp
rm ../pair_eam_alloy.cpp
rm ../pair_eam_fs.cpp
rm ../pair_eim.cpp
rm ../pair_sw.cpp
rm ../pair_tersoff.cpp
rm ../pair_tersoff_zbl.cpp
- rm ../pair_qeq_comb.h
+ rm ../fix_qeq_comb.h
rm ../pair_airebo.h
rm ../pair_comb.h
rm ../pair_eam.h
rm ../pair_eam_alloy.h
rm ../pair_eam_fs.h
rm ../pair_eim.h
rm ../pair_sw.h
rm ../pair_tersoff.h
rm ../pair_tersoff_zbl.h
if (test -e ../pair_eam_opt.h) then
cd ../OPT; sh Install.sh 0; sh Install.sh 1
fi
fi
diff --git a/src/Makefile b/src/Makefile
index e98dd0d17..81acc2d29 100755
--- a/src/Makefile
+++ b/src/Makefile
@@ -1,185 +1,185 @@
# LAMMPS multiple-machine Makefile
SHELL = /bin/sh
#.IGNORE:
# Definitions
ROOT = lmp
EXE = $(ROOT)_$@
SRC = $(wildcard *.cpp)
INC = $(wildcard *.h)
OBJ = $(SRC:.cpp=.o)
# Package variables
PACKAGE = asphere class2 colloid dipole dsmc gpu granular \
kspace manybody meam molecule opt peri poems prd reax shock xtc
-PACKUSER = user-ackland user-atc user-cd-eam user-cg-cmm \
+PACKUSER = user-ackland user-atc user-cd-eam user-cg-cmm user-eff \
user-ewaldn user-gauss user-imd user-openmp user-smd
PACKALL = $(PACKAGE) $(PACKUSER)
PACKAGEUC = $(shell perl -e 'printf("%s", uc("$(PACKAGE)"));')
PACKUSERUC = $(shell perl -e 'printf("%s", uc("$(PACKUSER)"));')
YESDIR = $(shell perl -e 'printf("%s", uc("$(@:yes-%=%)"));')
NODIR = $(shell perl -e 'printf("%s", uc("$(@:no-%=%)"));')
# List of all targets
help:
@echo ''
@echo 'make clean-all delete all object files'
@echo 'make clean-machine delete object files for one machine'
@echo 'make tar lmp_src.tar.gz of src dir and packages'
@echo 'make makelib update Makefile.lib for library build'
@echo 'make makelist update Makefile.list used by old makes'
@echo ''
@echo 'make package list available packages'
@echo 'make package-status status of all packages'
@echo 'make yes-package install a single package in src dir'
@echo 'make no-package remove a single package from src dir'
@echo 'make yes-all install all packages in src dir'
@echo 'make no-all remove all packages from src dir'
@echo 'make yes-standard install all standard packages'
@echo 'make no-standard remove all standard packages'
@echo 'make yes-user install all user packages'
@echo 'make no-user remove all user packages'
@echo ''
@echo 'make package-update replace src files with package files'
@echo 'make package-overwrite replace package files with src files'
@echo ''
@echo 'make machine build LAMMPS where machine is one of:'
@echo ''
@files="`ls MAKE/Makefile.*`"; \
for file in $$files; do head -1 $$file; done
@echo ''
# Build the code
.DEFAULT:
@test -f MAKE/Makefile.$@
@if [ ! -d Obj_$@ ]; then mkdir Obj_$@; fi
@/bin/sh Make.sh style
@cp -p *.cpp *.h Obj_$@
@cp MAKE/Makefile.$@ Obj_$@/Makefile
@if [ ! -e Makefile.package ]; then make package-regenerate; fi
@cp Makefile.package Obj_$@
@cd Obj_$@; \
$(MAKE) $(MFLAGS) "OBJ = $(OBJ)" "INC = $(INC)" "EXE = ../$(EXE)" ../$(EXE)
@if [ -d Obj_$@ ]; then cd Obj_$@; rm -f $(SRC) $(INC) Makefile*; fi
# Remove machine-specific object files
clean:
@echo 'make clean-all delete all object files'
@echo 'make clean-machine delete object files for one machine'
clean-all:
rm -rf Obj_*
clean-%:
rm -rf Obj_$(@:clean-%=%)
# Create a tarball of src dir and packages
tar:
@cd STUBS; make clean
@cd ..; tar cvzf src/$(ROOT)_src.tar.gz \
src/Make* src/Package.sh src/MAKE src/*.cpp src/*.h src/STUBS \
$(patsubst %,src/%,$(PACKAGEUC)) $(patsubst %,src/%,$(PACKUSERUC)) \
--exclude=*/.svn
@cd STUBS; make
@echo "Created $(ROOT)_src.tar.gz"
# Update Makefile.lib and Makefile.list
makelib:
@/bin/sh Make.sh style
@/bin/sh Make.sh Makefile.lib
makelist:
@/bin/sh Make.sh style
@/bin/sh Make.sh Makefile.list
# Package management
package:
@echo 'Standard packages:' $(PACKAGE)
@echo ''
@echo 'User-contributed packages:' $(PACKUSER)
@echo ''
@echo 'make package list available packages'
@echo 'make package-status status of all packages'
@echo 'make yes-package install a single package in src dir'
@echo 'make no-package remove a single package from src dir'
@echo 'make yes-all install all packages in src dir'
@echo 'make no-all remove all packages from src dir'
@echo 'make yes-standard install all standard packages'
@echo 'make no-standard remove all standard packages'
@echo 'make yes-user install all user packages'
@echo 'make no-user remove all user packages'
@echo ''
@echo 'make package-update replace src files with package files'
@echo 'make package-overwrite replace package files with src files'
yes-all:
@for p in $(PACKALL); do $(MAKE) yes-$$p; done
no-all:
@for p in $(PACKALL); do $(MAKE) no-$$p; done
yes-standard:
@for p in $(PACKAGE); do $(MAKE) yes-$$p; done
no-standard:
@for p in $(PACKAGE); do $(MAKE) no-$$p; done
yes-user:
@for p in $(PACKUSER); do $(MAKE) yes-$$p; done
no-user:
@for p in $(PACKUSER); do $(MAKE) no-$$p; done
yes-%:
@if [ ! -e $(YESDIR) ]; then \
echo "Package $(@:yes-%=%) does not exist"; \
else \
echo "Installing package $(@:yes-%=%)"; \
cd $(YESDIR); /bin/sh Install.sh 1; \
fi;
no-%:
@if [ ! -e $(NODIR) ]; then \
echo "Package $(@:no-%=%) does not exist"; \
else \
echo "Uninstalling package $(@:no-%=%), ignore errors"; \
cd $(NODIR); /bin/sh Install.sh 0; cd ..; \
fi;
# status = list differences between src and package files
# update = replace src files with newer package files
# overwrite = overwrite package files with newer src files
# regenerate = regenerate Makefile.package from Makefile.package.empty
package-status:
@for p in $(PACKAGEUC); do /bin/sh Package.sh $$p status; done
@echo ''
@for p in $(PACKUSERUC); do /bin/sh Package.sh $$p status; done
package-update:
@for p in $(PACKAGEUC); do /bin/sh Package.sh $$p update; done
@echo ''
@for p in $(PACKUSERUC); do /bin/sh Package.sh $$p update; done
package-overwrite:
@for p in $(PACKAGEUC); do /bin/sh Package.sh $$p overwrite; done
@echo ''
@for p in $(PACKUSERUC); do /bin/sh Package.sh $$p overwrite; done
package-regenerate:
@cp Makefile.package.empty Makefile.package
@for p in $(PACKAGEUC); do /bin/sh Package.sh $$p regenerate; done
@for p in $(PACKUSERUC); do /bin/sh Package.sh $$p regenerate; done
diff --git a/src/USER-EFF/Install.sh b/src/USER-EFF/Install.sh
new file mode 100644
index 000000000..407168c56
--- /dev/null
+++ b/src/USER-EFF/Install.sh
@@ -0,0 +1,73 @@
+# Install/unInstall package files in LAMMPS
+
+if (test $1 = 1) then
+
+ cp -p atom_vec_electron.cpp ..
+ cp -p pair_eff_cut.cpp ..
+ cp -p compute_ke_eff.cpp ..
+ cp -p compute_ke_atom_eff.cpp ..
+ cp -p compute_temp_deform_eff.cpp ..
+ cp -p compute_temp_eff.cpp ..
+ cp -p compute_temp_region_eff.cpp ..
+ cp -p fix_langevin_eff.cpp ..
+ cp -p fix_nh_eff.cpp ..
+ cp -p fix_nve_eff.cpp ..
+ cp -p fix_nvt_eff.cpp ..
+ cp -p fix_nvt_sllod_eff.cpp ..
+ cp -p fix_npt_eff.cpp ..
+ cp -p fix_nph_eff.cpp ..
+ cp -p fix_temp_rescale_eff.cpp ..
+
+ cp -p atom_vec_electron.h ..
+ cp -p pair_eff_cut.h ..
+ cp -p pair_eff_inline.h ..
+ cp -p compute_ke_eff.h ..
+ cp -p compute_ke_atom_eff.h ..
+ cp -p compute_temp_deform_eff.h ..
+ cp -p compute_temp_eff.h ..
+ cp -p compute_temp_region_eff.h ..
+ cp -p fix_langevin_eff.h ..
+ cp -p fix_nh_eff.h ..
+ cp -p fix_nve_eff.h ..
+ cp -p fix_nvt_eff.h ..
+ cp -p fix_nvt_sllod_eff.h ..
+ cp -p fix_npt_eff.h ..
+ cp -p fix_nph_eff.h ..
+ cp -p fix_temp_rescale_eff.h ..
+
+elif (test $1 = 0) then
+
+ rm ../atom_vec_electron.cpp
+ rm ../pair_eff_cut.cpp
+ rm ../compute_ke_eff.cpp
+ rm ../compute_ke_atom_eff.cpp
+ rm ../compute_temp_deform_eff.cpp
+ rm ../compute_temp_eff.cpp
+ rm ../compute_temp_region_eff.cpp
+ rm ../fix_langevin_eff.cpp ..
+ rm ../fix_nh_eff.cpp
+ rm ../fix_nve_eff.cpp
+ rm ../fix_nvt_eff.cpp
+ rm ../fix_nvt_sllod_eff.cpp
+ rm ../fix_npt_eff.cpp
+ rm ../fix_nph_eff.cpp
+ rm ../fix_temp_rescale_eff.cpp
+
+ rm ../atom_vec_electron.h
+ rm ../pair_eff_cut.h
+ rm ../pair_eff_inline.h
+ rm ../compute_ke_eff.h
+ rm ../compute_ke_atom_eff.h
+ rm ../compute_temp_deform_eff.h
+ rm ../compute_temp_eff.h
+ rm ../compute_temp_region_eff.h
+ rm ../fix_langevin_eff.h ..
+ rm ../fix_nh_eff.h
+ rm ../fix_nve_eff.h
+ rm ../fix_nvt_eff.h
+ rm ../fix_nvt_sllod_eff.h
+ rm ../fix_npt_eff.h
+ rm ../fix_nph_eff.h
+ rm ../fix_temp_rescale_eff.h
+
+fi
diff --git a/src/USER-EFF/README b/src/USER-EFF/README
new file mode 100644
index 000000000..2e500bafc
--- /dev/null
+++ b/src/USER-EFF/README
@@ -0,0 +1,59 @@
+The files in this directory are a user-contributed package for LAMMPS.
+
+The person who created these files is Andres Jaramillo-Botero at
+CalTech (ajaramil@wag.caltech.edu). Contact him directly if you have
+questions.
+
+--------------------------------------
+
+Andres Jaramillo-Botero
+California Institute of Technology (Caltech)
+Chemistry and Chemical Engineering, 139-74
+1200 E. California Blvd., Pasadena, CA 91125
+Phone: (626) 395-3591
+e-mail: ajaramil@wag.caltech.edu
+
+Co-Authors:
+Julius Su (jsu@wag.caltech.edu)
+William A. Goddard III (wag@wag.caltech.edu)
+
+PACKAGE DESCRIPTION:
+
+Contains a LAMMPS implementation of the electron Force Field (eFF)
+currently under development at Caltech, as described in
+A. Jaramillo-Botero, J. Su, Q. An, and W.A. Goddard III, JCC,
+2010. The eFF potential was first introduced by Su and Goddard, in
+2007.
+
+eFF can be viewed as an approximation to QM wave packet dynamics and
+Fermionic molecular dynamics, combining the ability of electronic
+structure methods to describe atomic structure, bonding, and chemistry
+in materials, and of plasma methods to describe nonequilibrium
+dynamics of large systems with a large number of highly excited
+electrons. We classify it as a mixed QM-classical approach rather than
+a conventional force field method, which introduces QM-based terms (a
+spin-dependent repulsion term to account for the Pauli exclusion
+principle and the electron wavefunction kinetic energy associated with
+the Heisenberg principle) that reduce, along with classical
+electrostatic terms between nuclei and electrons, to the sum of a set
+of effective pairwise potentials. This makes eFF uniquely suited to
+simulate materials over a wide range of temperatures and pressures
+where electronically excited and ionized states of matter can occur
+and coexist.
+
+The necessary customizations to the LAMMPS core are in place to
+enable the correct handling of explicit electron properties during
+minimization and dynamics.
+
+INSTALLATION:
+
+via a normal LAMMPS package installation: make yes-user-eff
+
+OTHERS FILES INCLUDED:
+
+User examples are under examples/USER/eff
+eFF tools are under tools/eff
+
+Thanks to Steve Plimpton and Aidan Thompson for their input on the
+LAMMPS architecture and for their help in customizing some of the
+required LAMMPS core modules.
diff --git a/src/USER-EFF/atom_vec_electron.cpp b/src/USER-EFF/atom_vec_electron.cpp
new file mode 100644
index 000000000..f3a399768
--- /dev/null
+++ b/src/USER-EFF/atom_vec_electron.cpp
@@ -0,0 +1,798 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Andres Jaramillo-Botero (Caltech)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdlib.h"
+#include "atom_vec_electron.h"
+#include "atom.h"
+#include "domain.h"
+#include "modify.h"
+#include "force.h"
+#include "fix.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define DELTA 10000
+
+/* ---------------------------------------------------------------------- */
+
+AtomVecElectron::AtomVecElectron(LAMMPS *lmp, int narg, char **arg) :
+ AtomVec(lmp, narg, arg)
+{
+ comm_x_only = comm_f_only = 0;
+
+ mass_type = 1;
+ molecular = 0;
+
+ size_forward = 5;
+ size_reverse = 4;
+ size_border = 10;
+ size_velocity = 4;
+ size_data_atom = 8;
+ size_data_vel = 5;
+ xcol_data = 6;
+
+ atom->q_flag = atom->spin_flag = atom->eradius_flag =
+ atom->ervel_flag = atom->erforce_flag = 1;
+}
+
+/* ----------------------------------------------------------------------
+ grow atom-electron arrays
+ n = 0 grows arrays by DELTA
+ n > 0 allocates arrays to size n
+------------------------------------------------------------------------- */
+
+void AtomVecElectron::grow(int n)
+{
+ if (n == 0) nmax += DELTA;
+ else nmax = n;
+ atom->nmax = nmax;
+
+ tag = atom->tag = (int *)
+ memory->srealloc(atom->tag,nmax*sizeof(int),"atom:tag");
+ type = atom->type = (int *)
+ memory->srealloc(atom->type,nmax*sizeof(int),"atom:type");
+ mask = atom->mask = (int *)
+ memory->srealloc(atom->mask,nmax*sizeof(int),"atom:mask");
+ image = atom->image = (int *)
+ memory->srealloc(atom->image,nmax*sizeof(int),"atom:image");
+
+ x = atom->x = memory->grow_2d_double_array(atom->x,nmax,3,"atom:x");
+ v = atom->v = memory->grow_2d_double_array(atom->v,nmax,3,"atom:v");
+ f = atom->f = memory->grow_2d_double_array(atom->f,nmax,3,"atom:f");
+
+ q = atom->q = (double *)
+ memory->srealloc(atom->q,nmax*sizeof(double),"atom:q");
+ spin = atom->spin = (int *)
+ memory->srealloc(atom->spin,nmax*sizeof(int),"atom:spin");
+ eradius = atom->eradius = (double *)
+ memory->srealloc(atom->eradius,nmax*sizeof(double),"atom:eradius");
+ ervel = atom->ervel = (double *)
+ memory->srealloc(atom->ervel,nmax*sizeof(double),"atom:ervel");
+ erforce = atom->erforce = (double *)
+ memory->srealloc(atom->erforce,nmax*sizeof(double),"atom:erforce");
+
+ if (atom->nextra_grow)
+ for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+ modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
+}
+
+/* ----------------------------------------------------------------------
+ reset local array ptrs
+------------------------------------------------------------------------- */
+
+void AtomVecElectron::grow_reset()
+{
+ tag = atom->tag; type = atom->type;
+ mask = atom->mask; image = atom->image;
+ x = atom->x; v = atom->v; f = atom->f;
+ q = atom->q; eradius = atom->eradius; ervel = atom->ervel; erforce = atom->erforce;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecElectron::copy(int i, int j)
+{
+ tag[j] = tag[i];
+ type[j] = type[i];
+ mask[j] = mask[i];
+ image[j] = image[i];
+ x[j][0] = x[i][0];
+ x[j][1] = x[i][1];
+ x[j][2] = x[i][2];
+ v[j][0] = v[i][0];
+ v[j][1] = v[i][1];
+ v[j][2] = v[i][2];
+
+ q[j] = q[i];
+ spin[j] = spin[i];
+ eradius[j] = eradius[i];
+ ervel[j] = ervel[i];
+
+ if (atom->nextra_grow)
+ for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+ modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecElectron::pack_comm(int n, int *list, double *buf,
+ int pbc_flag, int *pbc)
+{
+ int i,j,m;
+ double dx,dy,dz;
+
+ m = 0;
+ if (pbc_flag == 0) {
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0];
+ buf[m++] = x[j][1];
+ buf[m++] = x[j][2];
+ buf[m++] = eradius[j];
+ buf[m++] = ervel[j];
+ }
+ } else {
+ if (domain->triclinic == 0) {
+ dx = pbc[0]*domain->xprd;
+ dy = pbc[1]*domain->yprd;
+ dz = pbc[2]*domain->zprd;
+ } else {
+ dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+ dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+ dz = pbc[2]*domain->zprd;
+ }
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0] + dx;
+ buf[m++] = x[j][1] + dy;
+ buf[m++] = x[j][2] + dz;
+ buf[m++] = eradius[j];
+ buf[m++] = ervel[j];
+ }
+ }
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecElectron::pack_comm_vel(int n, int *list, double *buf,
+ int pbc_flag, int *pbc)
+{
+ int i,j,m;
+ double dx,dy,dz;
+
+ m = 0;
+ if (pbc_flag == 0) {
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0];
+ buf[m++] = x[j][1];
+ buf[m++] = x[j][2];
+ buf[m++] = v[j][0];
+ buf[m++] = v[j][1];
+ buf[m++] = v[j][2];
+ buf[m++] = eradius[j];
+ buf[m++] = ervel[j];
+ }
+ } else {
+ if (domain->triclinic == 0) {
+ dx = pbc[0]*domain->xprd;
+ dy = pbc[1]*domain->yprd;
+ dz = pbc[2]*domain->zprd;
+ } else {
+ dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+ dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+ dz = pbc[2]*domain->zprd;
+ }
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0] + dx;
+ buf[m++] = x[j][1] + dy;
+ buf[m++] = x[j][2] + dz;
+ buf[m++] = v[j][0];
+ buf[m++] = v[j][1];
+ buf[m++] = v[j][2];
+ buf[m++] = eradius[j];
+ buf[m++] = ervel[j];
+ }
+ }
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecElectron::unpack_comm(int n, int first, double *buf)
+{
+ int i,m,last;
+
+ m = 0;
+ last = first + n;
+ for (i = first; i < last; i++) {
+ x[i][0] = buf[m++];
+ x[i][1] = buf[m++];
+ x[i][2] = buf[m++];
+ eradius[i] = buf[m++];
+ ervel[i] = buf[m++];
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecElectron::unpack_comm_vel(int n, int first, double *buf)
+{
+ int i,m,last;
+
+ m = 0;
+ last = first + n;
+ for (i = first; i < last; i++) {
+ x[i][0] = buf[m++];
+ x[i][1] = buf[m++];
+ x[i][2] = buf[m++];
+ v[i][0] = buf[m++];
+ v[i][1] = buf[m++];
+ v[i][2] = buf[m++];
+ eradius[i] = buf[m++];
+ ervel[i] = buf[m++];
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecElectron::pack_comm_one(int i, double *buf)
+{
+ buf[0] = eradius[i];
+ buf[1] = ervel[i];
+
+ return 2;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecElectron::unpack_comm_one(int i, double *buf)
+{
+ eradius[i] = buf[0];
+ ervel[i] = buf[1];
+
+ return 2;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecElectron::pack_reverse(int n, int first, double *buf)
+{
+ int i,m,last;
+
+ m = 0;
+ last = first + n;
+ for (i = first; i < last; i++) {
+ buf[m++] = f[i][0];
+ buf[m++] = f[i][1];
+ buf[m++] = f[i][2];
+ buf[m++] = erforce[i];
+ }
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecElectron::pack_reverse_one(int i, double *buf)
+{
+ buf[0] = erforce[i];
+
+ return 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecElectron::unpack_reverse(int n, int *list, double *buf)
+{
+ int i,j,m;
+
+ m = 0;
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ f[j][0] += buf[m++];
+ f[j][1] += buf[m++];
+ f[j][2] += buf[m++];
+ erforce[j] += buf[m++];
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecElectron::unpack_reverse_one(int i, double *buf)
+{
+ erforce[i] += buf[0];
+
+ return 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecElectron::pack_border_vel(int n, int *list, double *buf,
+ int pbc_flag, int *pbc)
+{
+ int i,j,m;
+ double dx,dy,dz;
+
+ m = 0;
+ if (pbc_flag == 0) {
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0];
+ buf[m++] = x[j][1];
+ buf[m++] = x[j][2];
+ buf[m++] = tag[j];
+ buf[m++] = type[j];
+ buf[m++] = mask[j];
+ buf[m++] = v[j][0];
+ buf[m++] = v[j][1];
+ buf[m++] = v[j][2];
+ buf[m++] = q[j];
+ buf[m++] = spin[j];
+ buf[m++] = eradius[j];
+ buf[m++] = ervel[j];
+ }
+ } else {
+ if (domain->triclinic == 0) {
+ dx = pbc[0]*domain->xprd;
+ dy = pbc[1]*domain->yprd;
+ dz = pbc[2]*domain->zprd;
+ } else {
+ dx = pbc[0];
+ dy = pbc[1];
+ dz = pbc[2];
+ }
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0] + dx;
+ buf[m++] = x[j][1] + dy;
+ buf[m++] = x[j][2] + dz;
+ buf[m++] = tag[j];
+ buf[m++] = type[j];
+ buf[m++] = mask[j];
+ buf[m++] = v[j][0];
+ buf[m++] = v[j][1];
+ buf[m++] = v[j][2];
+ buf[m++] = q[j];
+ buf[m++] = spin[j];
+ buf[m++] = eradius[j];
+ buf[m++] = ervel[j];
+ }
+ }
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecElectron::unpack_border_vel(int n, int first, double *buf)
+{
+ int i,m,last;
+
+ m = 0;
+ last = first + n;
+ for (i = first; i < last; i++) {
+ if (i == nmax) grow(0);
+ x[i][0] = buf[m++];
+ x[i][1] = buf[m++];
+ x[i][2] = buf[m++];
+ tag[i] = static_cast<int> (buf[m++]);
+ type[i] = static_cast<int> (buf[m++]);
+ mask[i] = static_cast<int> (buf[m++]);
+ v[i][0] = buf[m++];
+ v[i][1] = buf[m++];
+ v[i][2] = buf[m++];
+ q[i] = buf[m++];
+ spin[i] = static_cast<int> (buf[m++]);
+ eradius[i] = buf[m++];
+ ervel[i] = buf[m++];
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecElectron::pack_border(int n, int *list, double *buf,
+ int pbc_flag, int *pbc)
+{
+ int i,j,m;
+ double dx,dy,dz;
+
+ m = 0;
+ if (pbc_flag == 0) {
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0];
+ buf[m++] = x[j][1];
+ buf[m++] = x[j][2];
+ buf[m++] = tag[j];
+ buf[m++] = type[j];
+ buf[m++] = mask[j];
+ buf[m++] = q[j];
+ buf[m++] = spin[j];
+ buf[m++] = eradius[j];
+ buf[m++] = ervel[j];
+ }
+ } else {
+ if (domain->triclinic == 0) {
+ dx = pbc[0]*domain->xprd;
+ dy = pbc[1]*domain->yprd;
+ dz = pbc[2]*domain->zprd;
+ } else {
+ dx = pbc[0];
+ dy = pbc[1];
+ dz = pbc[2];
+ }
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = x[j][0] + dx;
+ buf[m++] = x[j][1] + dy;
+ buf[m++] = x[j][2] + dz;
+ buf[m++] = tag[j];
+ buf[m++] = type[j];
+ buf[m++] = mask[j];
+ buf[m++] = q[j];
+ buf[m++] = spin[j];
+ buf[m++] = eradius[j];
+ buf[m++] = ervel[j];
+ }
+ }
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecElectron::pack_border_one(int i, double *buf)
+{
+ buf[0] = q[i];
+ buf[1] = spin[i];
+ buf[2] = eradius[i];
+ buf[3] = ervel[i];
+
+ return 4;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecElectron::unpack_border(int n, int first, double *buf)
+{
+ int i,m,last;
+
+ m = 0;
+ last = first + n;
+ for (i = first; i < last; i++) {
+ if (i == nmax) grow(0);
+ x[i][0] = buf[m++];
+ x[i][1] = buf[m++];
+ x[i][2] = buf[m++];
+ tag[i] = static_cast<int> (buf[m++]);
+ type[i] = static_cast<int> (buf[m++]);
+ mask[i] = static_cast<int> (buf[m++]);
+ q[i] = buf[m++];
+ spin[i] = static_cast<int> (buf[m++]);
+ eradius[i] = buf[m++];
+ ervel[i] = buf[m++];
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecElectron::unpack_border_one(int i, double *buf)
+{
+ q[i] = buf[0];
+ spin[i] = static_cast<int> (buf[1]);
+ eradius[i] = buf[2];
+ ervel[i] = buf[3];
+
+ return 4;
+}
+
+/* ----------------------------------------------------------------------
+ pack data for atom I for sending to another proc
+ xyz must be 1st 3 values, so comm::exchange() can test on them
+------------------------------------------------------------------------- */
+
+int AtomVecElectron::pack_exchange(int i, double *buf)
+{
+ int m = 1;
+ buf[m++] = x[i][0];
+ buf[m++] = x[i][1];
+ buf[m++] = x[i][2];
+ buf[m++] = v[i][0];
+ buf[m++] = v[i][1];
+ buf[m++] = v[i][2];
+ buf[m++] = tag[i];
+ buf[m++] = type[i];
+ buf[m++] = mask[i];
+ buf[m++] = image[i];
+ buf[m++] = q[i];
+ buf[m++] = spin[i];
+ buf[m++] = eradius[i];
+ buf[m++] = ervel[i];
+
+ if (atom->nextra_grow)
+ for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+ m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]);
+
+ buf[0] = m;
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecElectron::unpack_exchange(double *buf)
+{
+ int nlocal = atom->nlocal;
+ if (nlocal == nmax) grow(0);
+
+ int m = 1;
+ x[nlocal][0] = buf[m++];
+ x[nlocal][1] = buf[m++];
+ x[nlocal][2] = buf[m++];
+ v[nlocal][0] = buf[m++];
+ v[nlocal][1] = buf[m++];
+ v[nlocal][2] = buf[m++];
+ tag[nlocal] = static_cast<int> (buf[m++]);
+ type[nlocal] = static_cast<int> (buf[m++]);
+ mask[nlocal] = static_cast<int> (buf[m++]);
+ image[nlocal] = static_cast<int> (buf[m++]);
+ q[nlocal] = buf[m++];
+ spin[nlocal] = static_cast<int> (buf[m++]);
+ eradius[nlocal] = buf[m++];
+ ervel[nlocal] = buf[m++];
+
+ if (atom->nextra_grow)
+ for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+ m += modify->fix[atom->extra_grow[iextra]]->
+ unpack_exchange(nlocal,&buf[m]);
+
+ atom->nlocal++;
+ return m;
+}
+
+/* ----------------------------------------------------------------------
+ size of restart data for all atoms owned by this proc
+ include extra data stored by fixes
+------------------------------------------------------------------------- */
+
+int AtomVecElectron::size_restart()
+{
+ int i;
+
+ int nlocal = atom->nlocal;
+ int n = 15 * nlocal; // Associated with pack_restart
+
+ if (atom->nextra_restart)
+ for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+ for (i = 0; i < nlocal; i++)
+ n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);
+
+ return n;
+}
+
+/* ----------------------------------------------------------------------
+ pack atom I's data for restart file including extra quantities
+ xyz must be 1st 3 values, so that read_restart can test on them
+ molecular types may be negative, but write as positive
+------------------------------------------------------------------------- */
+
+int AtomVecElectron::pack_restart(int i, double *buf)
+{
+ int m = 1;
+ buf[m++] = x[i][0];
+ buf[m++] = x[i][1];
+ buf[m++] = x[i][2];
+ buf[m++] = tag[i];
+ buf[m++] = type[i];
+ buf[m++] = mask[i];
+ buf[m++] = image[i];
+ buf[m++] = v[i][0];
+ buf[m++] = v[i][1];
+ buf[m++] = v[i][2];
+
+ buf[m++] = q[i];
+ buf[m++] = spin[i];
+ buf[m++] = eradius[i];
+ buf[m++] = ervel[i];
+
+ if (atom->nextra_restart)
+ for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+ m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]);
+
+ buf[0] = m;
+ return m;
+}
+
+/* ----------------------------------------------------------------------
+ unpack data for one atom from restart file including extra quantities
+------------------------------------------------------------------------- */
+
+int AtomVecElectron::unpack_restart(double *buf)
+{
+ int nlocal = atom->nlocal;
+ if (nlocal == nmax) {
+ grow(0);
+ if (atom->nextra_store)
+ atom->extra = memory->grow_2d_double_array(atom->extra,nmax,
+ atom->nextra_store,
+ "atom:extra");
+ }
+
+ int m = 1;
+ x[nlocal][0] = buf[m++];
+ x[nlocal][1] = buf[m++];
+ x[nlocal][2] = buf[m++];
+ tag[nlocal] = static_cast<int> (buf[m++]);
+ type[nlocal] = static_cast<int> (buf[m++]);
+ mask[nlocal] = static_cast<int> (buf[m++]);
+ image[nlocal] = static_cast<int> (buf[m++]);
+ v[nlocal][0] = buf[m++];
+ v[nlocal][1] = buf[m++];
+ v[nlocal][2] = buf[m++];
+
+ q[nlocal] = buf[m++];
+ spin[nlocal] = static_cast<int> (buf[m++]);
+ eradius[nlocal] = buf[m++];
+ ervel[nlocal] = buf[m++];
+
+ double **extra = atom->extra;
+ if (atom->nextra_store) {
+ int size = static_cast<int> (buf[0]) - m;
+ for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
+ }
+
+ atom->nlocal++;
+ return m;
+}
+
+/* ----------------------------------------------------------------------
+ create one atom of itype at coord
+ set other values to defaults
+------------------------------------------------------------------------- */
+
+void AtomVecElectron::create_atom(int itype, double *coord)
+{
+ int nlocal = atom->nlocal;
+ if (nlocal == nmax) grow(0);
+
+ tag[nlocal] = 0;
+ type[nlocal] = itype;
+ x[nlocal][0] = coord[0];
+ x[nlocal][1] = coord[1];
+ x[nlocal][2] = coord[2];
+ mask[nlocal] = 1;
+ image[nlocal] = (512 << 20) | (512 << 10) | 512;
+ v[nlocal][0] = 0.0;
+ v[nlocal][1] = 0.0;
+ v[nlocal][2] = 0.0;
+
+ q[nlocal] = 0.0;
+ spin[nlocal] = 1;
+ eradius[nlocal] = 1.0;
+ ervel[nlocal] = 0.0;
+
+ atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+ unpack one line from Atoms section of data file
+ initialize other atom quantities
+------------------------------------------------------------------------- */
+
+void AtomVecElectron::data_atom(double *coord, int imagetmp, char **values)
+{
+ int nlocal = atom->nlocal;
+
+ if (nlocal == nmax) grow(0);
+
+ tag[nlocal] = atoi(values[0]);
+ if (tag[nlocal] <= 0)
+ error->one("Invalid atom ID in Atoms section of data file");
+
+ type[nlocal] = atoi(values[1]);
+ if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
+ error->one("Invalid atom type in Atoms section of data file");
+
+ q[nlocal] = atof(values[2]);
+ spin[nlocal] = atoi(values[3]);
+ eradius[nlocal] = atof(values[4]);
+
+ x[nlocal][0] = coord[0];
+ x[nlocal][1] = coord[1];
+ x[nlocal][2] = coord[2];
+
+ image[nlocal] = imagetmp;
+
+ mask[nlocal] = 1;
+ v[nlocal][0] = 0.0;
+ v[nlocal][1] = 0.0;
+ v[nlocal][2] = 0.0;
+ ervel[nlocal] = 0.0;
+
+ atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+ unpack hybrid quantities from one line in Atoms section of data file
+ initialize other atom quantities for this sub-style
+------------------------------------------------------------------------- */
+
+int AtomVecElectron::data_atom_hybrid(int nlocal, char **values)
+{
+ q[nlocal] = atof(values[0]);
+ spin[nlocal] = atoi(values[1]);
+ eradius[nlocal] = atof(values[2]);
+ if (eradius[nlocal] < 0.0)
+ error->one("Invalid eradius in Atoms section of data file");
+
+ v[nlocal][0] = 0.0;
+ v[nlocal][1] = 0.0;
+ v[nlocal][2] = 0.0;
+ ervel[nlocal] = 0.0;
+
+ return 2;
+}
+
+/* ----------------------------------------------------------------------
+ unpack one line from Velocities section of data file
+------------------------------------------------------------------------- */
+
+void AtomVecElectron::data_vel(int m, char **values)
+{
+ v[m][0] = atof(values[0]);
+ v[m][1] = atof(values[1]);
+ v[m][2] = atof(values[2]);
+ ervel[m] = atof(values[3]);
+}
+
+/* ----------------------------------------------------------------------
+ unpack hybrid quantities from one line in Velocities section of data file
+------------------------------------------------------------------------- */
+
+int AtomVecElectron::data_vel_hybrid(int m, char **values)
+{
+ ervel[m] = atof(values[0]);
+
+ return 1;
+}
+
+/* ----------------------------------------------------------------------
+ return # of bytes of allocated memory
+------------------------------------------------------------------------- */
+
+double AtomVecElectron::memory_usage()
+{
+ double bytes = 0.0;
+
+ if (atom->memcheck("tag")) bytes += nmax * sizeof(int);
+ if (atom->memcheck("type")) bytes += nmax * sizeof(int);
+ if (atom->memcheck("mask")) bytes += nmax * sizeof(int);
+ if (atom->memcheck("image")) bytes += nmax * sizeof(int);
+ if (atom->memcheck("x")) bytes += nmax*3 * sizeof(double);
+ if (atom->memcheck("v")) bytes += nmax*3 * sizeof(double);
+ if (atom->memcheck("f")) bytes += nmax*3 * sizeof(double);
+
+ if (atom->memcheck("q")) bytes += nmax * sizeof(double);
+ if (atom->memcheck("spin")) bytes += nmax * sizeof(int);
+ if (atom->memcheck("eradius")) bytes += nmax * sizeof(double);
+ if (atom->memcheck("ervel")) bytes += nmax * sizeof(double);
+ if (atom->memcheck("erforce")) bytes += nmax * sizeof(double);
+
+ return bytes;
+}
diff --git a/src/USER-EFF/atom_vec_electron.h b/src/USER-EFF/atom_vec_electron.h
new file mode 100644
index 000000000..704a8378f
--- /dev/null
+++ b/src/USER-EFF/atom_vec_electron.h
@@ -0,0 +1,74 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ATOM_CLASS
+
+AtomStyle(electron,AtomVecElectron)
+
+#else
+
+#ifndef LMP_ATOM_VEC_ELECTRON_H
+#define LMP_ATOM_VEC_ELECTRON_H
+
+#include "atom_vec.h"
+
+namespace LAMMPS_NS {
+
+class AtomVecElectron : public AtomVec {
+ public:
+ AtomVecElectron(class LAMMPS *, int, char **);
+ ~AtomVecElectron() {}
+ void grow(int);
+ void grow_reset();
+ void copy(int, int);
+ int pack_comm(int, int *, double *, int, int *);
+ int pack_comm_vel(int, int *, double *, int, int *);
+ int pack_comm_one(int, double *);
+ void unpack_comm(int, int, double *);
+ void unpack_comm_vel(int, int, double *);
+ int unpack_comm_one(int, double *);
+ int pack_reverse(int, int, double *);
+ int pack_reverse_one(int, double *);
+ void unpack_reverse(int, int *, double *);
+ int unpack_reverse_one(int, double *);
+ int pack_border(int, int *, double *, int, int *);
+ int pack_border_vel(int, int *, double *, int, int *);
+ int pack_border_one(int, double *);
+ void unpack_border(int, int, double *);
+ void unpack_border_vel(int, int, double *);
+ int unpack_border_one(int, double *);
+ int pack_exchange(int, double *);
+ int unpack_exchange(double *);
+ int size_restart();
+ int pack_restart(int, double *);
+ int unpack_restart(double *);
+ void create_atom(int, double *);
+ void data_atom(double *, int, char **);
+ int data_atom_hybrid(int, char **);
+ void data_vel(int, char **);
+ int data_vel_hybrid(int, char **);
+ double memory_usage();
+
+ private:
+ double PI;
+ int *tag,*type,*mask,*image;
+ double **x,**v,**f;
+ int *spin;
+ double *q,*eradius,*ervel,*erforce;
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/USER-EFF/compute_ke_atom_eff.cpp b/src/USER-EFF/compute_ke_atom_eff.cpp
new file mode 100644
index 000000000..f9dba6e5d
--- /dev/null
+++ b/src/USER-EFF/compute_ke_atom_eff.cpp
@@ -0,0 +1,124 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Andres Jaramillo-Botero (Caltech)
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "compute_ke_atom_eff.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeKEAtomEff::ComputeKEAtomEff(LAMMPS *lmp, int narg, char **arg) :
+ Compute(lmp, narg, arg)
+{
+ if (narg != 3) error->all("Illegal compute ke/atom/eff command");
+
+ peratom_flag = 1;
+ size_peratom_cols = 0;
+
+ nmax = 0;
+ ke = NULL;
+
+ // error check
+
+ if (!atom->ervel_flag)
+ error->all("Compute ke/atom/eff requires atom attribute ervel");
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeKEAtomEff::~ComputeKEAtomEff()
+{
+ memory->sfree(ke);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeKEAtomEff::init()
+{
+ int count = 0;
+ for (int i = 0; i < modify->ncompute; i++)
+ if (strcmp(modify->compute[i]->style,"ke/atom/eff") == 0) count++;
+ if (count > 1 && comm->me == 0)
+ error->warning("More than one compute ke/atom/eff");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeKEAtomEff::compute_peratom()
+{
+ invoked_peratom = update->ntimestep;
+
+ // grow ke array if necessary
+
+ if (atom->nlocal > nmax) {
+ memory->sfree(ke);
+ nmax = atom->nmax;
+ ke = (double *)
+ memory->smalloc(nmax*sizeof(double),"compute/ke/atom/eff:ke");
+ vector_atom = ke;
+ }
+
+ // compute kinetic energy for each atom in group
+
+ double mvv2e = force->mvv2e;
+ double **v = atom->v;
+ double *ervel = atom->ervel;
+ double *mass = atom->mass;
+ double *rmass = atom->rmass;
+ int *spin = atom->spin;
+ int *mask = atom->mask;
+ int *type = atom->type;
+ int nlocal = atom->nlocal;
+
+ if (rmass)
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ ke[i] = 0.5 * mvv2e * rmass[i] *
+ (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
+ if (spin[i])
+ ke[i] += 0.5 * mvv2e * rmass[i] * ervel[i]*ervel[i] * 0.75;
+ } else ke[i] = 0.0;
+ }
+
+ else
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ ke[i] = 0.5 * mvv2e * mass[type[i]] *
+ (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
+ if (spin[i])
+ ke[i] += 0.5 * mvv2e * mass[type[i]] * ervel[i]*ervel[i] * 0.75;
+ } else ke[i] = 0.0;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ memory usage of local atom-based array
+------------------------------------------------------------------------- */
+
+double ComputeKEAtomEff::memory_usage()
+{
+ double bytes = nmax * sizeof(double);
+ return bytes;
+}
diff --git a/src/fix_temp_rescale.h b/src/USER-EFF/compute_ke_atom_eff.h
similarity index 58%
copy from src/fix_temp_rescale.h
copy to src/USER-EFF/compute_ke_atom_eff.h
index f710bc7cd..1f04412e5 100644
--- a/src/fix_temp_rescale.h
+++ b/src/USER-EFF/compute_ke_atom_eff.h
@@ -1,51 +1,44 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
-#ifdef FIX_CLASS
-FixStyle(temp/rescale,FixTempRescale)
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(ke/atom/eff,ComputeKEAtomEff)
#else
-#ifndef LMP_FIX_TEMP_RESCALE_H
-#define LMP_FIX_TEMP_RESCALE_H
+#ifndef LMP_COMPUTE_KE_ATOM_EFF_H
+#define LMP_COMPUTE_KE_ATOM_EFF_H
-#include "fix.h"
+#include "compute.h"
namespace LAMMPS_NS {
-class FixTempRescale : public Fix {
+class ComputeKEAtomEff : public Compute {
public:
- FixTempRescale(class LAMMPS *, int, char **);
- ~FixTempRescale();
- int setmask();
+ ComputeKEAtomEff(class LAMMPS *, int, char **);
+ ~ComputeKEAtomEff();
void init();
- void end_of_step();
- int modify_param(int, char **);
- void reset_target(double);
- double compute_scalar();
-
+ void compute_peratom();
+ double memory_usage();
+
private:
- int which;
- double t_start,t_stop,t_window;
- double fraction,energy,efactor;
-
- char *id_temp;
- class Compute *temperature;
- int tflag;
+ int nmax;
+ double *ke;
};
}
#endif
#endif
diff --git a/src/USER-EFF/compute_ke_eff.cpp b/src/USER-EFF/compute_ke_eff.cpp
new file mode 100644
index 000000000..600f0ebae
--- /dev/null
+++ b/src/USER-EFF/compute_ke_eff.cpp
@@ -0,0 +1,88 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Andres Jaramillo-Botero (Caltech)
+------------------------------------------------------------------------- */
+
+#include "mpi.h"
+#include "compute_ke_eff.h"
+#include "atom.h"
+#include "update.h"
+#include "force.h"
+#include "domain.h"
+#include "group.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeKEEff::ComputeKEEff(LAMMPS *lmp, int narg, char **arg) :
+ Compute(lmp, narg, arg)
+{
+ if (narg != 3) error->all("Illegal compute ke/eff command");
+
+ scalar_flag = 1;
+ extscalar = 1;
+
+ // error check
+
+ if (!atom->ervel_flag)
+ error->all("Compute ke/eff requires atom attribute ervel");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeKEEff::init()
+{
+ pfactor = 0.5 * force->mvv2e;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double ComputeKEEff::compute_scalar()
+{
+ invoked_scalar = update->ntimestep;
+
+ double **v = atom->v;
+ double *ervel = atom->ervel;
+ double *rmass = atom->rmass;
+ double *mass = atom->mass;
+ int *spin = atom->spin;
+ int *mask = atom->mask;
+ int *type = atom->type;
+ int nlocal = atom->nlocal;
+
+ double ke = 0.0;
+
+ if (rmass) {
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit) {
+ ke += rmass[i] * (v[i][0]*v[i][0] + v[i][1]*v[i][1] +
+ v[i][2]*v[i][2]);
+ if (spin[i]) ke += 0.75*rmass[i]*ervel[i]*ervel[i];
+ }
+ } else {
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit) {
+ ke += mass[type[i]]*(v[i][0]*v[i][0] + v[i][1]*v[i][1] +
+ v[i][2]*v[i][2]);
+ if (spin[i]) ke += 0.75*mass[type[i]]*ervel[i]*ervel[i];
+ }
+ }
+
+ MPI_Allreduce(&ke,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
+ scalar *= pfactor;
+ return scalar;
+}
diff --git a/src/fix_temp_rescale.h b/src/USER-EFF/compute_ke_eff.h
similarity index 60%
copy from src/fix_temp_rescale.h
copy to src/USER-EFF/compute_ke_eff.h
index f710bc7cd..e8a31db55 100644
--- a/src/fix_temp_rescale.h
+++ b/src/USER-EFF/compute_ke_eff.h
@@ -1,51 +1,41 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
-
+
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
-
+
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
-#ifdef FIX_CLASS
+#ifdef COMPUTE_CLASS
-FixStyle(temp/rescale,FixTempRescale)
+ComputeStyle(ke/eff,ComputeKEEff)
#else
-#ifndef LMP_FIX_TEMP_RESCALE_H
-#define LMP_FIX_TEMP_RESCALE_H
+#ifndef LMP_COMPUTE_KE_EFF_H
+#define LMP_COMPUTE_KE_EFF_H
-#include "fix.h"
+#include "compute.h"
namespace LAMMPS_NS {
-class FixTempRescale : public Fix {
+class ComputeKEEff : public Compute {
public:
- FixTempRescale(class LAMMPS *, int, char **);
- ~FixTempRescale();
- int setmask();
+ ComputeKEEff(class LAMMPS *, int, char **);
+ ~ComputeKEEff() {};
void init();
- void end_of_step();
- int modify_param(int, char **);
- void reset_target(double);
double compute_scalar();
-
+
private:
- int which;
- double t_start,t_stop,t_window;
- double fraction,energy,efactor;
-
- char *id_temp;
- class Compute *temperature;
- int tflag;
+ double pfactor;
};
-
+
}
#endif
#endif
diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp
new file mode 100644
index 000000000..e05e4d131
--- /dev/null
+++ b/src/USER-EFF/compute_temp_deform_eff.cpp
@@ -0,0 +1,180 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Andres Jaramillo-Botero (Caltech))
+------------------------------------------------------------------------- */
+
+#include "mpi.h"
+#include "compute_temp_deform_eff.h"
+#include "update.h"
+#include "atom.h"
+#include "domain.h"
+#include "force.h"
+#include "modify.h"
+#include "group.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+enum{NO_REMAP,X_REMAP,V_REMAP}; // same as fix_deform.cpp
+
+/* ---------------------------------------------------------------------- */
+
+ComputeTempDeformEff::ComputeTempDeformEff(LAMMPS *lmp, int narg, char **arg) :
+ ComputeTempDeform(lmp, narg, arg)
+{
+ // error check
+
+ if (!atom->spin_flag || !atom->ervel_flag)
+ error->all("Compute temp/deform/eff requires atom attributes spin, ervel");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTempDeformEff::dof_compute()
+{
+ double natoms = group->count(igroup);
+ dof = domain->dimension * natoms;
+ dof -= extra_dof + fix_dof;
+
+ // just include nuclear dof
+
+ int *spin = atom->spin;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ int one = 0;
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit) {
+ if (spin[i]) one++;
+ }
+ int nelectrons;
+ MPI_Allreduce(&one,&nelectrons,1,MPI_INT,MPI_SUM,world);
+
+ // the -3 recovers an extra_dof taken out because it's used by eradius
+
+ dof -= domain->dimension * nelectrons - 3;
+
+ if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
+ else tfactor = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double ComputeTempDeformEff::compute_scalar()
+{
+ double lamda[3],vstream[3],vthermal[3];
+
+ invoked_scalar = update->ntimestep;
+
+ double **x = atom->x;
+ double **v = atom->v;
+ double *ervel = atom->ervel;
+ double *mass = atom->mass;
+ double *rmass = atom->rmass;
+ int *spin = atom->spin;
+ int *type = atom->type;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ // lamda = 0-1 triclinic lamda coords
+ // vstream = streaming velocity = Hrate*lamda + Hratelo
+ // vthermal = thermal velocity = v - vstream
+
+ double *h_rate = domain->h_rate;
+ double *h_ratelo = domain->h_ratelo;
+
+ double t = 0.0;
+
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit) {
+ domain->x2lamda(x[i],lamda);
+ vstream[0] = h_rate[0]*lamda[0] + h_rate[5]*lamda[1] +
+ h_rate[4]*lamda[2] + h_ratelo[0];
+ vstream[1] = h_rate[1]*lamda[1] + h_rate[3]*lamda[2] + h_ratelo[1];
+ vstream[2] = h_rate[2]*lamda[2] + h_ratelo[2];
+ vthermal[0] = v[i][0] - vstream[0];
+ vthermal[1] = v[i][1] - vstream[1];
+ vthermal[2] = v[i][2] - vstream[2];
+
+ if (rmass) {
+ t += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] +
+ vthermal[2]*vthermal[2]) * rmass[i];
+ if (spin[i]) t += 0.75*rmass[i]*ervel[i]*ervel[i];
+ } else {
+ t += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] +
+ vthermal[2]*vthermal[2])* mass[type[i]];
+ if (spin[i]) t += 0.75*mass[type[i]]*ervel[i]*ervel[i];
+ }
+ }
+
+ MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
+ if (dynamic) dof_compute();
+ scalar *= tfactor;
+ return scalar;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTempDeformEff::compute_vector()
+{
+ double lamda[3],vstream[3],vthermal[3];
+
+ invoked_vector = update->ntimestep;
+
+ double **x = atom->x;
+ double **v = atom->v;
+ double *ervel = atom->ervel;
+ double *mass = atom->mass;
+ double *rmass = atom->rmass;
+ int *spin = atom->spin;
+ int *type = atom->type;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ double *h_rate = domain->h_rate;
+ double *h_ratelo = domain->h_ratelo;
+
+ double massone,t[6];
+ for (int i = 0; i < 6; i++) t[i] = 0.0;
+
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit) {
+ domain->x2lamda(x[i],lamda);
+ vstream[0] = h_rate[0]*lamda[0] + h_rate[5]*lamda[1] +
+ h_rate[4]*lamda[2] + h_ratelo[0];
+ vstream[1] = h_rate[1]*lamda[1] + h_rate[3]*lamda[2] + h_ratelo[1];
+ vstream[2] = h_rate[2]*lamda[2] + h_ratelo[2];
+ vthermal[0] = v[i][0] - vstream[0];
+ vthermal[1] = v[i][1] - vstream[1];
+ vthermal[2] = v[i][2] - vstream[2];
+
+ if (rmass) massone = rmass[i];
+ else massone = mass[type[i]];
+ t[0] += massone * vthermal[0]*vthermal[0];
+ t[1] += massone * vthermal[1]*vthermal[1];
+ t[2] += massone * vthermal[2]*vthermal[2];
+ t[3] += massone * vthermal[0]*vthermal[1];
+ t[4] += massone * vthermal[0]*vthermal[2];
+ t[5] += massone * vthermal[1]*vthermal[2];
+ if (spin[i]) {
+ t[0] += 0.75 * massone * ervel[i]*ervel[i];
+ t[1] += 0.75 * massone * ervel[i]*ervel[i];
+ t[2] += 0.75 * massone * ervel[i]*ervel[i];
+ }
+ }
+
+ MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world);
+ for (int i = 0; i < 6; i++) vector[i] *= force->mvv2e;
+}
diff --git a/src/fix_temp_rescale.h b/src/USER-EFF/compute_temp_deform_eff.h
similarity index 59%
copy from src/fix_temp_rescale.h
copy to src/USER-EFF/compute_temp_deform_eff.h
index f710bc7cd..32bf165c4 100644
--- a/src/fix_temp_rescale.h
+++ b/src/USER-EFF/compute_temp_deform_eff.h
@@ -1,51 +1,41 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
-#ifdef FIX_CLASS
+#ifdef COMPUTE_CLASS
-FixStyle(temp/rescale,FixTempRescale)
+ComputeStyle(temp/deform/eff,ComputeTempDeformEff)
#else
-#ifndef LMP_FIX_TEMP_RESCALE_H
-#define LMP_FIX_TEMP_RESCALE_H
+#ifndef LMP_COMPUTE_TEMP_DEFORM_EFF_H
+#define LMP_COMPUTE_TEMP_DEFORM_EFF_H
-#include "fix.h"
+#include "compute_temp_deform.h"
namespace LAMMPS_NS {
-class FixTempRescale : public Fix {
+class ComputeTempDeformEff : public ComputeTempDeform {
public:
- FixTempRescale(class LAMMPS *, int, char **);
- ~FixTempRescale();
- int setmask();
- void init();
- void end_of_step();
- int modify_param(int, char **);
- void reset_target(double);
+ ComputeTempDeformEff(class LAMMPS *, int, char **);
+ ~ComputeTempDeformEff() {}
double compute_scalar();
+ void compute_vector();
private:
- int which;
- double t_start,t_stop,t_window;
- double fraction,energy,efactor;
-
- char *id_temp;
- class Compute *temperature;
- int tflag;
+ void dof_compute();
};
}
#endif
#endif
diff --git a/src/USER-EFF/compute_temp_eff.cpp b/src/USER-EFF/compute_temp_eff.cpp
new file mode 100644
index 000000000..26f6539e6
--- /dev/null
+++ b/src/USER-EFF/compute_temp_eff.cpp
@@ -0,0 +1,152 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Andres Jaramillo-Botero (Caltech)
+------------------------------------------------------------------------- */
+
+#include "mpi.h"
+#include "string.h"
+#include "compute_temp_eff.h"
+#include "atom.h"
+#include "update.h"
+#include "force.h"
+#include "domain.h"
+#include "modify.h"
+#include "fix.h"
+#include "group.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeTempEff::ComputeTempEff(LAMMPS *lmp, int narg, char **arg) :
+ ComputeTemp(lmp, narg, arg)
+{
+ // error check
+
+ if (!atom->spin_flag || !atom->ervel_flag)
+ error->all("Compute temp/eff requires atom attributes spin, ervel");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTempEff::dof_compute()
+{
+ double natoms = group->count(igroup);
+ dof = domain->dimension * natoms;
+ dof -= extra_dof + fix_dof;
+
+ int *spin = atom->spin;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ int one = 0;
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit) {
+ if (spin[i]) one++;
+ }
+ int nelectrons;
+ MPI_Allreduce(&one,&nelectrons,1,MPI_INT,MPI_SUM,world);
+
+ // average over nuclear dof only
+
+ dof -= domain->dimension * nelectrons;
+
+ if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz);
+ else tfactor = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double ComputeTempEff::compute_scalar()
+{
+ invoked_scalar = update->ntimestep;
+
+ double **v = atom->v;
+ double *ervel = atom->ervel;
+ double *mass = atom->mass;
+ double *rmass = atom->rmass;
+ int *spin = atom->spin;
+ int *type = atom->type;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ double massone;
+
+ double t = 0.0;
+
+ if (rmass) {
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2])*rmass[i];
+ if (spin[i]) t += 0.75*rmass[i]*ervel[i]*ervel[i];
+ }
+ }
+ } else {
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
+ mass[type[i]];
+ if (spin[i]) t += 0.75*mass[type[i]]*ervel[i]*ervel[i];
+ }
+ }
+ }
+
+ MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
+ if (dynamic) dof_compute();
+ scalar *= tfactor;
+ return scalar;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTempEff::compute_vector()
+{
+ int i;
+
+ invoked_vector = update->ntimestep;
+
+ double **v = atom->v;
+ double *ervel = atom->ervel;
+ double *mass = atom->mass;
+ double *rmass = atom->rmass;
+ int *spin = atom->spin;
+ int *type = atom->type;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ double massone,ervel_adj,t[6];
+ for (i = 0; i < 6; i++) t[i] = 0.0;
+
+ for (i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit) {
+ if (rmass) massone = rmass[i];
+ else massone = mass[type[i]];
+ t[0] += massone * v[i][0]*v[i][0];
+ t[1] += massone * v[i][1]*v[i][1];
+ t[2] += massone * v[i][2]*v[i][2];
+ t[3] += massone * v[i][0]*v[i][1];
+ t[4] += massone * v[i][0]*v[i][2];
+ t[5] += massone * v[i][1]*v[i][2];
+ if (spin[i]) {
+ t[0] += 0.75*massone*ervel[i]*ervel[i];
+ t[1] += 0.75*massone*ervel[i]*ervel[i];
+ t[2] += 0.75*massone*ervel[i]*ervel[i];
+ }
+ }
+
+ MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world);
+ for (i = 0; i < 6; i++) vector[i] *= force->mvv2e;
+}
diff --git a/src/fix_temp_rescale.h b/src/USER-EFF/compute_temp_eff.h
similarity index 59%
copy from src/fix_temp_rescale.h
copy to src/USER-EFF/compute_temp_eff.h
index f710bc7cd..683b73a29 100644
--- a/src/fix_temp_rescale.h
+++ b/src/USER-EFF/compute_temp_eff.h
@@ -1,51 +1,41 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
-
+
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
-
+
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
-#ifdef FIX_CLASS
+#ifdef COMPUTE_CLASS
-FixStyle(temp/rescale,FixTempRescale)
+ComputeStyle(temp/eff,ComputeTempEff)
#else
-#ifndef LMP_FIX_TEMP_RESCALE_H
-#define LMP_FIX_TEMP_RESCALE_H
+#ifndef LMP_COMPUTE_TEMP_EFF_H
+#define LMP_COMPUTE_TEMP_EFF_H
-#include "fix.h"
+#include "compute_temp.h"
namespace LAMMPS_NS {
-
-class FixTempRescale : public Fix {
+
+class ComputeTempEff : public ComputeTemp {
public:
- FixTempRescale(class LAMMPS *, int, char **);
- ~FixTempRescale();
- int setmask();
- void init();
- void end_of_step();
- int modify_param(int, char **);
- void reset_target(double);
+ ComputeTempEff(class LAMMPS *, int, char **);
+ ~ComputeTempEff() {}
double compute_scalar();
-
+ void compute_vector();
+
private:
- int which;
- double t_start,t_stop,t_window;
- double fraction,energy,efactor;
-
- char *id_temp;
- class Compute *temperature;
- int tflag;
+ void dof_compute();
};
-
+
}
#endif
#endif
diff --git a/src/USER-EFF/compute_temp_region_eff.cpp b/src/USER-EFF/compute_temp_region_eff.cpp
new file mode 100644
index 000000000..be6bee419
--- /dev/null
+++ b/src/USER-EFF/compute_temp_region_eff.cpp
@@ -0,0 +1,145 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Andres Jaramillo-Botero (Caltech)
+------------------------------------------------------------------------- */
+
+#include "mpi.h"
+#include "string.h"
+#include "compute_temp_region_eff.h"
+#include "atom.h"
+#include "update.h"
+#include "force.h"
+#include "domain.h"
+#include "region.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeTempRegionEff::
+ComputeTempRegionEff(LAMMPS *lmp, int narg, char **arg) :
+ ComputeTempRegion(lmp, narg, arg)
+{
+ // error check
+
+ if (!atom->spin_flag || !atom->ervel_flag)
+ error->all("Compute temp/region/eff requires atom attributes spin, ervel");
+}
+
+/* ---------------------------------------------------------------------- */
+
+double ComputeTempRegionEff::compute_scalar()
+{
+ invoked_scalar = update->ntimestep;
+
+ double **x = atom->x;
+ double **v = atom->v;
+ double *ervel = atom->ervel;
+ double *mass = atom->mass;
+ double *rmass = atom->rmass;
+ int *spin = atom->spin;
+ int *type = atom->type;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ Region *region = domain->regions[iregion];
+ int count = 0;
+ double t = 0.0;
+
+ if (rmass) {
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
+ count++;
+ t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2])*rmass[i];
+ if (spin[i]) t += 0.75*rmass[i]*ervel[i]*ervel[i];
+ }
+ } else {
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
+ count++;
+ t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
+ mass[type[i]];
+ if (spin[i]) t += 0.75*mass[type[i]]*ervel[i]*ervel[i];
+ }
+ }
+
+ double tarray[2],tarray_all[2];
+ tarray[0] = count;
+ tarray[1] = t;
+ MPI_Allreduce(tarray,tarray_all,2,MPI_DOUBLE,MPI_SUM,world);
+ dof = domain->dimension * tarray_all[0] - extra_dof;
+
+ int one = 0;
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
+ if (spin[i]) one++;
+ }
+ int nelectrons_region;
+ MPI_Allreduce(&one,&nelectrons_region,1,MPI_INT,MPI_SUM,world);
+
+ // average over nuclear dof only
+
+ dof -= domain->dimension * nelectrons_region ;
+
+ if (dof > 0) scalar = force->mvv2e * tarray_all[1] / (dof * force->boltz);
+ else scalar = 0.0;
+ return scalar;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTempRegionEff::compute_vector()
+{
+ int i;
+
+ invoked_vector = update->ntimestep;
+
+ double **x = atom->x;
+ double **v = atom->v;
+ double *ervel = atom->ervel;
+ double *mass = atom->mass;
+ double *rmass = atom->rmass;
+ int *spin = atom->spin;
+ int *type = atom->type;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ Region *region = domain->regions[iregion];
+ double massone,t[6];
+ for (i = 0; i < 6; i++) t[i] = 0.0;
+
+ for (i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
+ if (rmass) massone = rmass[i];
+ else massone = mass[type[i]];
+
+ t[0] += massone * v[i][0]*v[i][0];
+ t[1] += massone * v[i][1]*v[i][1];
+ t[2] += massone * v[i][2]*v[i][2];
+ t[3] += massone * v[i][0]*v[i][1];
+ t[4] += massone * v[i][0]*v[i][2];
+ t[5] += massone * v[i][1]*v[i][2];
+
+ if (spin[i]) {
+ t[0] += 0.75 * massone * ervel[i]*ervel[i];
+ t[1] += 0.75 * massone * ervel[i]*ervel[i];
+ t[2] += 0.75 * massone * ervel[i]*ervel[i];
+ }
+ }
+
+ MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world);
+ for (i = 0; i < 6; i++) vector[i] *= force->mvv2e;
+}
diff --git a/src/fix_temp_rescale.h b/src/USER-EFF/compute_temp_region_eff.h
similarity index 58%
copy from src/fix_temp_rescale.h
copy to src/USER-EFF/compute_temp_region_eff.h
index f710bc7cd..e2d7add69 100644
--- a/src/fix_temp_rescale.h
+++ b/src/USER-EFF/compute_temp_region_eff.h
@@ -1,51 +1,38 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
-#ifdef FIX_CLASS
+#ifdef COMPUTE_CLASS
-FixStyle(temp/rescale,FixTempRescale)
+ComputeStyle(temp/region/eff,ComputeTempRegionEff)
#else
-#ifndef LMP_FIX_TEMP_RESCALE_H
-#define LMP_FIX_TEMP_RESCALE_H
+#ifndef LMP_COMPUTE_TEMP_REGION_EFF_H
+#define LMP_COMPUTE_TEMP_REGION_EFF_H
-#include "fix.h"
+#include "compute_temp_region.h"
namespace LAMMPS_NS {
-class FixTempRescale : public Fix {
+class ComputeTempRegionEff : public ComputeTempRegion {
public:
- FixTempRescale(class LAMMPS *, int, char **);
- ~FixTempRescale();
- int setmask();
- void init();
- void end_of_step();
- int modify_param(int, char **);
- void reset_target(double);
+ ComputeTempRegionEff(class LAMMPS *, int, char **);
+ ~ComputeTempRegionEff() {}
double compute_scalar();
-
- private:
- int which;
- double t_start,t_stop,t_window;
- double fraction,energy,efactor;
-
- char *id_temp;
- class Compute *temperature;
- int tflag;
+ void compute_vector();
};
}
#endif
#endif
diff --git a/src/USER-EFF/fix_langevin_eff.cpp b/src/USER-EFF/fix_langevin_eff.cpp
new file mode 100644
index 000000000..7aae42b52
--- /dev/null
+++ b/src/USER-EFF/fix_langevin_eff.cpp
@@ -0,0 +1,338 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Andres Jaramillo-Botero
+------------------------------------------------------------------------- */
+
+#include "mpi.h"
+#include "math.h"
+#include "string.h"
+#include "stdlib.h"
+#include "fix_langevin_eff.h"
+#include "atom.h"
+#include "force.h"
+#include "update.h"
+#include "modify.h"
+#include "compute.h"
+#include "domain.h"
+#include "region.h"
+#include "respa.h"
+#include "comm.h"
+#include "random_mars.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+enum{NOBIAS,BIAS};
+
+/* ---------------------------------------------------------------------- */
+
+FixLangevinEff::FixLangevinEff(LAMMPS *lmp, int narg, char **arg) :
+ FixLangevin(lmp, narg, arg)
+{
+ erforcelangevin = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixLangevinEff::~FixLangevinEff()
+{
+ memory->sfree(erforcelangevin);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLangevinEff::post_force_no_tally()
+{
+ double gamma1,gamma2;
+
+ double **v = atom->v;
+ double **f = atom->f;
+ double *rmass = atom->rmass;
+ int *type = atom->type;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ double *ervel = atom->ervel;
+ double *erforce = atom->erforce;
+
+ double delta = update->ntimestep - update->beginstep;
+ delta /= update->endstep - update->beginstep;
+ double t_target = t_start + delta * (t_stop-t_start);
+ double tsqrt = sqrt(t_target);
+
+ // apply damping and thermostat to atoms in group
+ // for BIAS:
+ // calculate temperature since some computes require temp
+ // computed on current nlocal atoms to remove bias
+ // test v = 0 since some computes mask non-participating atoms via v = 0
+ // and added force has extra term not multiplied by v = 0
+
+ if (rmass) {
+ double boltz = force->boltz;
+ double dt = update->dt;
+ double mvv2e = force->mvv2e;
+ double ftm2v = force->ftm2v;
+
+ if (which == NOBIAS) {
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ gamma1 = -rmass[i] / t_period / ftm2v;
+ gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v;
+ gamma1 *= 1.0/ratio[type[i]];
+ gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt;
+ f[i][0] += gamma1*v[i][0] + gamma2*(random->uniform()-0.5);
+ f[i][1] += gamma1*v[i][1] + gamma2*(random->uniform()-0.5);
+ f[i][2] += gamma1*v[i][2] + gamma2*(random->uniform()-0.5);
+ erforce[i] += gamma1*ervel[i] + gamma2*(random->uniform()-0.5);
+ }
+ }
+
+ } else if (which == BIAS) {
+ double tmp = temperature->compute_scalar();
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ gamma1 = -rmass[i] / t_period / ftm2v;
+ gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v;
+ gamma1 *= 1.0/ratio[type[i]];
+ gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt;
+ temperature->remove_bias(i,v[i]);
+ if (v[i][0] != 0.0)
+ f[i][0] += gamma1*v[i][0] + gamma2*(random->uniform()-0.5);
+ if (v[i][1] != 0.0)
+ f[i][1] += gamma1*v[i][1] + gamma2*(random->uniform()-0.5);
+ if (v[i][2] != 0.0)
+ f[i][2] += gamma1*v[i][2] + gamma2*(random->uniform()-0.5);
+ if (ervel[i] != 0.0)
+ erforce[i] += gamma1*ervel[i] + gamma2*(random->uniform()-0.5);
+ temperature->restore_bias(i,v[i]);
+ }
+ }
+ }
+
+ } else {
+ if (which == NOBIAS) {
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ gamma1 = gfactor1[type[i]];
+ gamma2 = gfactor2[type[i]] * tsqrt;
+ f[i][0] += gamma1*v[i][0] + gamma2*(random->uniform()-0.5);
+ f[i][1] += gamma1*v[i][1] + gamma2*(random->uniform()-0.5);
+ f[i][2] += gamma1*v[i][2] + gamma2*(random->uniform()-0.5);
+ erforce[i] += gamma1*ervel[i] + gamma2*(random->uniform()-0.5);
+ }
+ }
+
+ } else if (which == BIAS) {
+ double tmp = temperature->compute_scalar();
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ gamma1 = gfactor1[type[i]];
+ gamma2 = gfactor2[type[i]] * tsqrt;
+ temperature->remove_bias(i,v[i]);
+ if (v[i][0] != 0.0)
+ f[i][0] += gamma1*v[i][0] + gamma2*(random->uniform()-0.5);
+ if (v[i][1] != 0.0)
+ f[i][1] += gamma1*v[i][1] + gamma2*(random->uniform()-0.5);
+ if (v[i][2] != 0.0)
+ f[i][2] += gamma1*v[i][2] + gamma2*(random->uniform()-0.5);
+ if (ervel[i] != 0.0)
+ erforce[i] += gamma1*ervel[i] + gamma2*(random->uniform()-0.5);
+ temperature->restore_bias(i,v[i]);
+ }
+ }
+ }
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLangevinEff::post_force_tally()
+{
+ double gamma1,gamma2;
+
+ // reallocate flangevin if necessary
+
+ if (atom->nmax > nmax) {
+ memory->destroy_2d_double_array(flangevin);
+ memory->sfree(erforcelangevin);
+ nmax = atom->nmax;
+ flangevin = memory->create_2d_double_array(nmax,3,"langevin:flangevin");
+ erforcelangevin = (double *)
+ memory->smalloc(nmax*sizeof(double),"langevin/eff:erforcelangevin");
+ }
+
+ double **v = atom->v;
+ double **f = atom->f;
+ double *rmass = atom->rmass;
+ int *type = atom->type;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ double *erforce = atom->erforce;
+ double *ervel = atom->ervel;
+
+ double delta = update->ntimestep - update->beginstep;
+ delta /= update->endstep - update->beginstep;
+ double t_target = t_start + delta * (t_stop-t_start);
+ double tsqrt = sqrt(t_target);
+
+ // apply damping and thermostat to appropriate atoms
+ // for BIAS:
+ // calculate temperature since some computes require temp
+ // computed on current nlocal atoms to remove bias
+ // test v = 0 since some computes mask non-participating atoms via v = 0
+ // and added force has extra term not multiplied by v = 0
+
+ if (rmass) {
+ double boltz = force->boltz;
+ double dt = update->dt;
+ double mvv2e = force->mvv2e;
+ double ftm2v = force->ftm2v;
+
+ if (which == NOBIAS) {
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ gamma1 = -rmass[i] / t_period / ftm2v;
+ gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v;
+ gamma1 *= 1.0/ratio[type[i]];
+ gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt;
+ flangevin[i][0] = gamma1*v[i][0] + gamma2*(random->uniform()-0.5);
+ flangevin[i][1] = gamma1*v[i][1] + gamma2*(random->uniform()-0.5);
+ flangevin[i][2] = gamma1*v[i][2] + gamma2*(random->uniform()-0.5);
+ erforcelangevin[i] = gamma1*ervel[i]+gamma2*(random->uniform()-0.5);
+ f[i][0] += flangevin[i][0];
+ f[i][1] += flangevin[i][1];
+ f[i][2] += flangevin[i][2];
+ erforce[i] += erforcelangevin[i];
+ }
+ }
+
+ } else if (which == BIAS) {
+ double tmp = temperature->compute_scalar();
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ gamma1 = -rmass[i] / t_period / ftm2v;
+ gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v;
+ gamma1 *= 1.0/ratio[type[i]];
+ gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt;
+ temperature->remove_bias(i,v[i]);
+ flangevin[i][0] = gamma1*v[i][0] + gamma2*(random->uniform()-0.5);
+ flangevin[i][1] = gamma1*v[i][1] + gamma2*(random->uniform()-0.5);
+ flangevin[i][2] = gamma1*v[i][2] + gamma2*(random->uniform()-0.5);
+ erforcelangevin[i] = gamma1*ervel[i]+gamma2*(random->uniform()-0.5);
+ if (v[i][0] != 0.0) f[i][0] += flangevin[i][0];
+ else flangevin[i][0] = 0;
+ if (v[i][1] != 0.0) f[i][1] += flangevin[i][1];
+ else flangevin[i][1] = 0;
+ if (v[i][2] != 0.0) f[i][2] += flangevin[i][2];
+ else flangevin[i][2] = 0;
+ if (ervel[i] != 0.0) erforce[i] += erforcelangevin[i];
+ temperature->restore_bias(i,v[i]);
+ }
+ }
+ }
+
+ } else {
+ if (which == NOBIAS) {
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ gamma1 = gfactor1[type[i]];
+ gamma2 = gfactor2[type[i]] * tsqrt;
+ flangevin[i][0] = gamma1*v[i][0] + gamma2*(random->uniform()-0.5);
+ flangevin[i][1] = gamma1*v[i][1] + gamma2*(random->uniform()-0.5);
+ flangevin[i][2] = gamma1*v[i][2] + gamma2*(random->uniform()-0.5);
+ erforcelangevin[i] = gamma1*ervel[i]+gamma2*(random->uniform()-0.5);
+ f[i][0] += flangevin[i][0];
+ f[i][1] += flangevin[i][1];
+ f[i][2] += flangevin[i][2];
+ erforce[i] += erforcelangevin[i];
+ }
+ }
+
+ } else if (which == BIAS) {
+ double tmp = temperature->compute_scalar();
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ gamma1 = gfactor1[type[i]];
+ gamma2 = gfactor2[type[i]] * tsqrt;
+ temperature->remove_bias(i,v[i]);
+ flangevin[i][0] = gamma1*v[i][0] + gamma2*(random->uniform()-0.5);
+ flangevin[i][1] = gamma1*v[i][1] + gamma2*(random->uniform()-0.5);
+ flangevin[i][2] = gamma1*v[i][2] + gamma2*(random->uniform()-0.5);
+ erforcelangevin[i] = gamma1*ervel[i]+gamma2*(random->uniform()-0.5);
+ if (v[i][0] != 0.0) f[i][0] += flangevin[i][0];
+ else flangevin[i][0] = 0.0;
+ if (v[i][1] != 0.0) f[i][1] += flangevin[i][1];
+ else flangevin[i][1] = 0.0;
+ if (v[i][2] != 0.0) f[i][2] += flangevin[i][2];
+ else flangevin[i][2] = 0.0;
+ if (ervel[i] != 0.0) erforce[i] += erforcelangevin[i];
+ temperature->restore_bias(i,v[i]);
+ }
+ }
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ tally energy transfer to thermal reservoir
+------------------------------------------------------------------------- */
+
+void FixLangevinEff::end_of_step()
+{
+ if (!tally) return;
+
+ double **v = atom->v;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ energy_onestep = 0.0;
+
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit)
+ energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
+ flangevin[i][2]*v[i][2] + erforcelangevin[i];
+
+ energy += energy_onestep*update->dt;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double FixLangevinEff::compute_scalar()
+{
+ if (!tally) return 0.0;
+
+ // capture the very first energy transfer to thermal reservoir
+
+ double **v = atom->v;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ if (update->ntimestep == update->beginstep) {
+ energy_onestep = 0.0;
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit)
+ energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
+ flangevin[i][2]*v[i][2] + erforcelangevin[i];
+ energy = 0.5*energy_onestep*update->dt;
+ }
+
+ double energy_me = energy - 0.5*energy_onestep*update->dt;
+
+ double energy_all;
+ MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
+ return -energy_all;
+}
diff --git a/src/fix_temp_rescale.h b/src/USER-EFF/fix_langevin_eff.h
similarity index 62%
copy from src/fix_temp_rescale.h
copy to src/USER-EFF/fix_langevin_eff.h
index f710bc7cd..6eb78ff9b 100644
--- a/src/fix_temp_rescale.h
+++ b/src/USER-EFF/fix_langevin_eff.h
@@ -1,51 +1,44 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
-FixStyle(temp/rescale,FixTempRescale)
+FixStyle(langevin/eff,FixLangevinEff)
#else
-#ifndef LMP_FIX_TEMP_RESCALE_H
-#define LMP_FIX_TEMP_RESCALE_H
+#ifndef LMP_FIX_LANGEVIN_EFF_H
+#define LMP_FIX_LANGEVIN_EFF_H
-#include "fix.h"
+#include "fix_langevin.h"
namespace LAMMPS_NS {
-class FixTempRescale : public Fix {
+class FixLangevinEff : public FixLangevin {
public:
- FixTempRescale(class LAMMPS *, int, char **);
- ~FixTempRescale();
- int setmask();
- void init();
+ FixLangevinEff(class LAMMPS *, int, char **);
+ ~FixLangevinEff();
void end_of_step();
- int modify_param(int, char **);
- void reset_target(double);
double compute_scalar();
private:
- int which;
- double t_start,t_stop,t_window;
- double fraction,energy,efactor;
+ double *erforcelangevin;
- char *id_temp;
- class Compute *temperature;
- int tflag;
+ void post_force_no_tally();
+ void post_force_tally();
};
}
#endif
#endif
diff --git a/src/USER-EFF/fix_nh_eff.cpp b/src/USER-EFF/fix_nh_eff.cpp
new file mode 100644
index 000000000..0a30b02ee
--- /dev/null
+++ b/src/USER-EFF/fix_nh_eff.cpp
@@ -0,0 +1,126 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Andres Jaramillo-Botero (Caltech)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "fix_nh_eff.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "group.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+enum{NOBIAS,BIAS};
+
+/* ---------------------------------------------------------------------- */
+
+FixNHEff::FixNHEff(LAMMPS *lmp, int narg, char **arg) : FixNH(lmp, narg, arg)
+{
+ if (!atom->spin_flag || !atom->eradius_flag ||
+ !atom->ervel_flag || !atom->erforce_flag)
+ error->all("Fix nvt/nph/npt eff requires atom attributes "
+ "spin, eradius, ervel, erforce");
+}
+
+/* ----------------------------------------------------------------------
+ perform half-step update of electron radial velocities
+-----------------------------------------------------------------------*/
+
+void FixNHEff::nve_v()
+{
+ // standard nve_v velocity update
+
+ FixNH::nve_v();
+
+ double *erforce = atom->erforce;
+ double *ervel = atom->ervel;
+ double *rmass = atom->rmass;
+ double *mass = atom->mass;
+ int *spin = atom->spin;
+ int *type = atom->type;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+ if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+ // 2 cases depending on rmass vs mass
+
+ int itype;
+ double dtfm;
+
+ if (rmass) {
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ if (spin[i]) {
+ dtfm = dtf / rmass[i];
+ ervel[i] = dtfm * erforce[i] / 0.75;
+ }
+ }
+ }
+ } else {
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ if (spin[i]) {
+ dtfm = dtf / mass[type[i]];
+ ervel[i] = dtfm * erforce[i] / 0.75;
+ }
+ }
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ perform full-step update of electron radii
+-----------------------------------------------------------------------*/
+
+void FixNHEff::nve_x()
+{
+ // standard nve_x position update
+
+ FixNH::nve_x();
+
+ double *eradius = atom->eradius;
+ double *ervel = atom->ervel;
+ int *spin = atom->spin;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+ if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit)
+ if (spin[i]) eradius[i] += dtv * ervel[i];
+}
+
+/* ----------------------------------------------------------------------
+ perform half-step scaling of electron radial velocities
+-----------------------------------------------------------------------*/
+
+void FixNHEff::nh_v_temp()
+{
+ // standard nh_v_temp velocity scaling
+
+ FixNH::nh_v_temp();
+
+ double *ervel = atom->ervel;
+ int *spin = atom->spin;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+ if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+ for (int i = 0; i < nlocal; i++)
+ if (mask[i] & groupbit)
+ if (spin[i]) ervel[i] *= factor_eta;
+}
diff --git a/src/fix_temp_rescale.h b/src/USER-EFF/fix_nh_eff.h
similarity index 55%
copy from src/fix_temp_rescale.h
copy to src/USER-EFF/fix_nh_eff.h
index f710bc7cd..c51b6be01 100644
--- a/src/fix_temp_rescale.h
+++ b/src/USER-EFF/fix_nh_eff.h
@@ -1,51 +1,34 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
-#ifdef FIX_CLASS
+#ifndef LMP_FIX_NH_EFF_H
+#define LMP_FIX_NH_EFF_H
-FixStyle(temp/rescale,FixTempRescale)
-
-#else
-
-#ifndef LMP_FIX_TEMP_RESCALE_H
-#define LMP_FIX_TEMP_RESCALE_H
-
-#include "fix.h"
+#include "fix_nh.h"
namespace LAMMPS_NS {
-class FixTempRescale : public Fix {
+class FixNHEff : public FixNH {
public:
- FixTempRescale(class LAMMPS *, int, char **);
- ~FixTempRescale();
- int setmask();
- void init();
- void end_of_step();
- int modify_param(int, char **);
- void reset_target(double);
- double compute_scalar();
-
- private:
- int which;
- double t_start,t_stop,t_window;
- double fraction,energy,efactor;
-
- char *id_temp;
- class Compute *temperature;
- int tflag;
+ FixNHEff(class LAMMPS *, int, char **);
+ virtual ~FixNHEff() {}
+
+ protected:
+ void nve_v();
+ void nve_x();
+ virtual void nh_v_temp();
};
}
#endif
-#endif
diff --git a/src/USER-EFF/fix_nph_eff.cpp b/src/USER-EFF/fix_nph_eff.cpp
new file mode 100644
index 000000000..98f76c346
--- /dev/null
+++ b/src/USER-EFF/fix_nph_eff.cpp
@@ -0,0 +1,67 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "fix_nph_eff.h"
+#include "modify.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+FixNPHEff::FixNPHEff(LAMMPS *lmp, int narg, char **arg) :
+ FixNHEff(lmp, narg, arg)
+{
+ if (tstat_flag)
+ error->all("Temperature control can not be used with fix nph/eff");
+ if (!pstat_flag)
+ error->all("Pressure control must be used with fix nph/eff");
+
+ // create a new compute temp style
+ // id = fix-ID + temp
+ // compute group = all since pressure is always global (group all)
+ // and thus its KE/temperature contribution should use group all
+
+ int n = strlen(id) + 6;
+ id_temp = new char[n];
+ strcpy(id_temp,id);
+ strcat(id_temp,"_temp");
+
+ char **newarg = new char*[3];
+ newarg[0] = id_temp;
+ newarg[1] = (char *) "all";
+ newarg[2] = (char *) "temp/eff";
+
+ modify->add_compute(3,newarg);
+ delete [] newarg;
+ tflag = 1;
+
+ // create a new compute pressure style
+ // id = fix-ID + press, compute group = all
+ // pass id_temp as 4th arg to pressure constructor
+
+ n = strlen(id) + 7;
+ id_press = new char[n];
+ strcpy(id_press,id);
+ strcat(id_press,"_press");
+
+ newarg = new char*[4];
+ newarg[0] = id_press;
+ newarg[1] = (char *) "all";
+ newarg[2] = (char *) "pressure";
+ newarg[3] = id_temp;
+ modify->add_compute(4,newarg);
+ delete [] newarg;
+ pflag = 1;
+}
diff --git a/src/fix_temp_rescale.h b/src/USER-EFF/fix_nph_eff.h
similarity index 57%
copy from src/fix_temp_rescale.h
copy to src/USER-EFF/fix_nph_eff.h
index f710bc7cd..04d265e7b 100644
--- a/src/fix_temp_rescale.h
+++ b/src/USER-EFF/fix_nph_eff.h
@@ -1,51 +1,36 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
-FixStyle(temp/rescale,FixTempRescale)
+FixStyle(nph/sphere,FixNPHEff)
#else
-#ifndef LMP_FIX_TEMP_RESCALE_H
-#define LMP_FIX_TEMP_RESCALE_H
+#ifndef LMP_FIX_NPH_EFF_H
+#define LMP_FIX_NPH_EFF_H
-#include "fix.h"
+#include "fix_nh_eff.h"
namespace LAMMPS_NS {
-class FixTempRescale : public Fix {
+class FixNPHEff : public FixNHEff {
public:
- FixTempRescale(class LAMMPS *, int, char **);
- ~FixTempRescale();
- int setmask();
- void init();
- void end_of_step();
- int modify_param(int, char **);
- void reset_target(double);
- double compute_scalar();
-
- private:
- int which;
- double t_start,t_stop,t_window;
- double fraction,energy,efactor;
-
- char *id_temp;
- class Compute *temperature;
- int tflag;
+ FixNPHEff(class LAMMPS *, int, char **);
+ ~FixNPHEff() {}
};
}
#endif
#endif
diff --git a/src/USER-EFF/fix_npt_eff.cpp b/src/USER-EFF/fix_npt_eff.cpp
new file mode 100644
index 000000000..4c2b381fa
--- /dev/null
+++ b/src/USER-EFF/fix_npt_eff.cpp
@@ -0,0 +1,78 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "stdlib.h"
+#include "math.h"
+#include "fix_npt_eff.h"
+#include "atom.h"
+#include "force.h"
+#include "comm.h"
+#include "modify.h"
+#include "fix_deform.h"
+#include "compute.h"
+#include "kspace.h"
+#include "update.h"
+#include "respa.h"
+#include "domain.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+FixNPTEff::FixNPTEff(LAMMPS *lmp, int narg, char **arg) :
+ FixNHEff(lmp, narg, arg)
+{
+ if (!tstat_flag)
+ error->all("Temperature control must be used with fix npt/eff");
+ if (!pstat_flag)
+ error->all("Pressure control must be used with fix npt/eff");
+
+ // create a new compute temp style
+ // id = fix-ID + temp
+ // compute group = all since pressure is always global (group all)
+ // and thus its KE/temperature contribution should use group all
+
+ int n = strlen(id) + 6;
+ id_temp = new char[n];
+ strcpy(id_temp,id);
+ strcat(id_temp,"_temp");
+
+ char **newarg = new char*[3];
+ newarg[0] = id_temp;
+ newarg[1] = (char *) "all";
+ newarg[2] = (char *) "temp/eff";
+
+ modify->add_compute(3,newarg);
+ delete [] newarg;
+ tflag = 1;
+
+ // create a new compute pressure style
+ // id = fix-ID + press, compute group = all
+ // pass id_temp as 4th arg to pressure constructor
+
+ n = strlen(id) + 7;
+ id_press = new char[n];
+ strcpy(id_press,id);
+ strcat(id_press,"_press");
+
+ newarg = new char*[4];
+ newarg[0] = id_press;
+ newarg[1] = (char *) "all";
+ newarg[2] = (char *) "pressure";
+ newarg[3] = id_temp;
+ modify->add_compute(4,newarg);
+ delete [] newarg;
+ pflag = 1;
+}
diff --git a/src/fix_temp_rescale.h b/src/USER-EFF/fix_npt_eff.h
similarity index 57%
copy from src/fix_temp_rescale.h
copy to src/USER-EFF/fix_npt_eff.h
index f710bc7cd..ace91a596 100644
--- a/src/fix_temp_rescale.h
+++ b/src/USER-EFF/fix_npt_eff.h
@@ -1,51 +1,36 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
-FixStyle(temp/rescale,FixTempRescale)
+FixStyle(npt/eff,FixNPTEff)
#else
-#ifndef LMP_FIX_TEMP_RESCALE_H
-#define LMP_FIX_TEMP_RESCALE_H
+#ifndef LMP_FIX_NPT_EFF_H
+#define LMP_FIX_NPT_EFF_H
-#include "fix.h"
+#include "fix_nh_eff.h"
namespace LAMMPS_NS {
-class FixTempRescale : public Fix {
+class FixNPTEff : public FixNHEff {
public:
- FixTempRescale(class LAMMPS *, int, char **);
- ~FixTempRescale();
- int setmask();
- void init();
- void end_of_step();
- int modify_param(int, char **);
- void reset_target(double);
- double compute_scalar();
-
- private:
- int which;
- double t_start,t_stop,t_window;
- double fraction,energy,efactor;
-
- char *id_temp;
- class Compute *temperature;
- int tflag;
+ FixNPTEff(class LAMMPS *, int, char **);
+ ~FixNPTEff() {}
};
}
#endif
#endif
diff --git a/src/USER-EFF/fix_nve_eff.cpp b/src/USER-EFF/fix_nve_eff.cpp
new file mode 100644
index 000000000..0f20bec33
--- /dev/null
+++ b/src/USER-EFF/fix_nve_eff.cpp
@@ -0,0 +1,149 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Andres Jaramillo-Botero (Caltech)
+------------------------------------------------------------------------- */
+
+#include "stdio.h"
+#include "string.h"
+#include "fix_nve_eff.h"
+#include "atom.h"
+#include "force.h"
+#include "update.h"
+#include "respa.h"
+#include "error.h"
+#include "math.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+FixNVEEff::FixNVEEff(LAMMPS *lmp, int narg, char **arg) :
+ FixNVE(lmp, narg, arg)
+{
+ // error check
+
+ if (!atom->spin_flag || !atom->eradius_flag ||
+ !atom->ervel_flag || !atom->erforce_flag)
+ error->all("Fix nve/eff requires atom attributes "
+ "spin, eradius, ervel, erforce");
+}
+
+/* ----------------------------------------------------------------------
+ allow for both per-type and per-atom mass
+------------------------------------------------------------------------- */
+
+void FixNVEEff::initial_integrate(int vflag)
+{
+ double dtfm;
+
+ // update v,vr and x,radius of atoms in group
+
+ double **x = atom->x;
+ double *eradius = atom->eradius;
+ double **v = atom->v;
+ double *ervel = atom->ervel;
+ double **f = atom->f;
+ double *erforce = atom->erforce;
+ double *mass = atom->mass;
+ double *rmass = atom->rmass;
+ int *spin = atom->spin;
+ int *type = atom->type;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+ if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+ // x + dt * [v + 0.5 * dt * (f / m)];
+
+ if (rmass) {
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ dtfm = dtf / rmass[i];
+ v[i][0] += dtfm * f[i][0];
+ v[i][1] += dtfm * f[i][1];
+ v[i][2] += dtfm * f[i][2];
+ x[i][0] += dtv * v[i][0];
+ x[i][1] += dtv * v[i][1];
+ x[i][2] += dtv * v[i][2];
+ if (spin[i]) {
+ ervel[i] += dtfm * erforce[i] / 0.75;
+ eradius[i] += dtv * ervel[i];
+ }
+ }
+ }
+
+ } else {
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ dtfm = dtf / mass[type[i]];
+ v[i][0] += dtfm * f[i][0];
+ v[i][1] += dtfm * f[i][1];
+ v[i][2] += dtfm * f[i][2];
+ x[i][0] += dtv * v[i][0];
+ x[i][1] += dtv * v[i][1];
+ x[i][2] += dtv * v[i][2];
+ if (spin[i]) {
+ ervel[i] += dtfm * erforce[i] / 0.75;
+ eradius[i] += dtv * ervel[i];
+ }
+ }
+ }
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEEff::final_integrate()
+{
+ double dtfm;
+
+ double **v = atom->v;
+ double *ervel = atom->ervel;
+ double *erforce = atom->erforce;
+ double **f = atom->f;
+ double *mass = atom->mass;
+ double *rmass = atom->rmass;
+ int *spin = atom->spin;
+ int *type = atom->type;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+ if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+ // dyn_v[i] += m * dt * dyn_f[i];
+
+ if (rmass) {
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ dtfm = dtf / rmass[i];
+ v[i][0] += dtfm * f[i][0];
+ v[i][1] += dtfm * f[i][1];
+ v[i][2] += dtfm * f[i][2];
+ if (spin[i] != 0)
+ ervel[i] += dtfm * erforce[i] / 0.75;
+ }
+ }
+
+ } else {
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ dtfm = dtf / mass[type[i]];
+ v[i][0] += dtfm * f[i][0];
+ v[i][1] += dtfm * f[i][1];
+ v[i][2] += dtfm * f[i][2];
+ if (spin[i] != 0)
+ ervel[i] += dtfm * erforce[i] / 0.75;
+ }
+ }
+ }
+}
diff --git a/src/fix_temp_rescale.h b/src/USER-EFF/fix_nve_eff.h
similarity index 57%
copy from src/fix_temp_rescale.h
copy to src/USER-EFF/fix_nve_eff.h
index f710bc7cd..33d437961 100644
--- a/src/fix_temp_rescale.h
+++ b/src/USER-EFF/fix_nve_eff.h
@@ -1,51 +1,37 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
-FixStyle(temp/rescale,FixTempRescale)
+FixStyle(nve/eff,FixNVEEff)
#else
-#ifndef LMP_FIX_TEMP_RESCALE_H
-#define LMP_FIX_TEMP_RESCALE_H
+#ifndef LMP_FIX_NVE_EFF_H
+#define LMP_FIX_NVE_EFF_H
-#include "fix.h"
+#include "fix_nve.h"
namespace LAMMPS_NS {
-class FixTempRescale : public Fix {
+class FixNVEEff : public FixNVE {
public:
- FixTempRescale(class LAMMPS *, int, char **);
- ~FixTempRescale();
- int setmask();
- void init();
- void end_of_step();
- int modify_param(int, char **);
- void reset_target(double);
- double compute_scalar();
-
- private:
- int which;
- double t_start,t_stop,t_window;
- double fraction,energy,efactor;
-
- char *id_temp;
- class Compute *temperature;
- int tflag;
+ FixNVEEff(class LAMMPS *, int, char **);
+ void initial_integrate(int);
+ void final_integrate();
};
}
#endif
#endif
diff --git a/src/USER-EFF/fix_nvt_eff.cpp b/src/USER-EFF/fix_nvt_eff.cpp
new file mode 100644
index 000000000..b742b66ee
--- /dev/null
+++ b/src/USER-EFF/fix_nvt_eff.cpp
@@ -0,0 +1,49 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "math.h"
+#include "fix_nvt_eff.h"
+#include "group.h"
+#include "modify.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+FixNVTEff::FixNVTEff(LAMMPS *lmp, int narg, char **arg) :
+ FixNHEff(lmp, narg, arg)
+{
+ if (!tstat_flag)
+ error->all("Temperature control must be used with fix nvt/eff");
+ if (pstat_flag)
+ error->all("Pressure control can not be used with fix nvt/eff");
+
+ // create a new compute temp style
+ // id = fix-ID + temp
+
+ int n = strlen(id) + 6;
+ id_temp = new char[n];
+ strcpy(id_temp,id);
+ strcat(id_temp,"_temp");
+
+ char **newarg = new char*[3];
+ newarg[0] = id_temp;
+ newarg[1] = group->names[igroup];
+ newarg[2] = (char *) "temp/eff";
+
+ modify->add_compute(3,newarg);
+ delete [] newarg;
+ tflag = 1;
+}
diff --git a/src/fix_temp_rescale.h b/src/USER-EFF/fix_nvt_eff.h
similarity index 57%
copy from src/fix_temp_rescale.h
copy to src/USER-EFF/fix_nvt_eff.h
index f710bc7cd..3e832094c 100644
--- a/src/fix_temp_rescale.h
+++ b/src/USER-EFF/fix_nvt_eff.h
@@ -1,51 +1,36 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
-FixStyle(temp/rescale,FixTempRescale)
+FixStyle(nvt/eff,FixNVTEff)
#else
-#ifndef LMP_FIX_TEMP_RESCALE_H
-#define LMP_FIX_TEMP_RESCALE_H
+#ifndef LMP_FIX_NVT_EFF_H
+#define LMP_FIX_NVT_EFF_H
-#include "fix.h"
+#include "fix_nh_eff.h"
namespace LAMMPS_NS {
-class FixTempRescale : public Fix {
+class FixNVTEff : public FixNHEff {
public:
- FixTempRescale(class LAMMPS *, int, char **);
- ~FixTempRescale();
- int setmask();
- void init();
- void end_of_step();
- int modify_param(int, char **);
- void reset_target(double);
- double compute_scalar();
-
- private:
- int which;
- double t_start,t_stop,t_window;
- double fraction,energy,efactor;
-
- char *id_temp;
- class Compute *temperature;
- int tflag;
+ FixNVTEff(class LAMMPS *, int, char **);
+ virtual ~FixNVTEff() {}
};
}
#endif
#endif
diff --git a/src/USER-EFF/fix_nvt_sllod_eff.cpp b/src/USER-EFF/fix_nvt_sllod_eff.cpp
new file mode 100644
index 000000000..792208cdc
--- /dev/null
+++ b/src/USER-EFF/fix_nvt_sllod_eff.cpp
@@ -0,0 +1,127 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "string.h"
+#include "stdlib.h"
+#include "fix_nvt_sllod_eff.h"
+#include "math_extra.h"
+#include "atom.h"
+#include "domain.h"
+#include "group.h"
+#include "modify.h"
+#include "fix.h"
+#include "fix_deform.h"
+#include "compute.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+enum{NO_REMAP,X_REMAP,V_REMAP}; // same as fix_deform.cpp
+
+/* ---------------------------------------------------------------------- */
+
+FixNVTSllodEff::FixNVTSllodEff(LAMMPS *lmp, int narg, char **arg) :
+ FixNVTEff(lmp, narg, arg)
+{
+ if (!tstat_flag)
+ error->all("Temperature control must be used with fix nvt/sllod/eff");
+ if (pstat_flag)
+ error->all("Pressure control can not be used with fix nvt/sllod/eff");
+
+ // create a new compute temp style
+ // id = fix-ID + temp
+
+ int n = strlen(id) + 6;
+ id_temp = new char[n];
+ strcpy(id_temp,id);
+ strcat(id_temp,"_temp");
+
+ char **newarg = new char*[3];
+ newarg[0] = id_temp;
+ newarg[1] = group->names[igroup];
+ newarg[2] = (char *) "temp/deform/eff";
+
+ modify->add_compute(3,newarg);
+ delete [] newarg;
+ tflag = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVTSllodEff::init()
+{
+ FixNVTEff::init();
+
+ if (!temperature->tempbias)
+ error->all("Temperature for fix nvt/sllod/eff does not have a bias");
+
+ nondeformbias = 0;
+ if (strcmp(temperature->style,"temp/deform/eff") != 0) nondeformbias = 1;
+
+ // check fix deform remap settings
+
+ int i;
+ for (i = 0; i < modify->nfix; i++)
+ if (strcmp(modify->fix[i]->style,"deform") == 0) {
+ if (((FixDeform *) modify->fix[i])->remapflag != V_REMAP)
+ error->all("Using fix nvt/sllod/eff with inconsistent fix deform "
+ "remap option");
+ break;
+ }
+ if (i == modify->nfix)
+ error->all("Using fix nvt/sllod/eff with no fix deform defined");
+}
+
+
+/* ----------------------------------------------------------------------
+ perform half-step scaling of velocities
+-----------------------------------------------------------------------*/
+
+void FixNVTSllodEff::nh_v_temp()
+{
+ // remove and restore bias = streaming velocity = Hrate*lamda + Hratelo
+ // thermostat thermal velocity only
+ // vdelu = SLLOD correction = Hrate*Hinv*vthermal
+ // for non temp/deform BIAS:
+ // calculate temperature since some computes require temp
+ // computed on current nlocal atoms to remove bias
+
+ if (nondeformbias) double tmp = temperature->compute_scalar();
+
+ double **v = atom->v;
+ double *ervel = atom->ervel;
+ int *spin = atom->spin;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+ if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+ double h_two[6],vdelu[3];
+ MathExtra::multiply_shape_shape(domain->h_rate,domain->h_inv,h_two);
+
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ temperature->remove_bias(i,v[i]);
+ vdelu[0] = h_two[0]*v[i][0] + h_two[5]*v[i][1] + h_two[4]*v[i][2];
+ vdelu[1] = h_two[1]*v[i][1] + h_two[3]*v[i][2];
+ vdelu[2] = h_two[2]*v[i][2];
+ v[i][0] = v[i][0]*factor_eta - dthalf*vdelu[0];
+ v[i][1] = v[i][1]*factor_eta - dthalf*vdelu[1];
+ v[i][2] = v[i][2]*factor_eta - dthalf*vdelu[2];
+ temperature->restore_bias(i,v[i]);
+ if (spin[i])
+ ervel[i] = ervel[i]*factor_eta -
+ dthalf*sqrt(pow(vdelu[0],2)+pow(vdelu[1],2)+pow(vdelu[2],2));
+ }
+ }
+}
diff --git a/src/fix_temp_rescale.h b/src/USER-EFF/fix_nvt_sllod_eff.h
similarity index 59%
copy from src/fix_temp_rescale.h
copy to src/USER-EFF/fix_nvt_sllod_eff.h
index f710bc7cd..e8f9007cf 100644
--- a/src/fix_temp_rescale.h
+++ b/src/USER-EFF/fix_nvt_sllod_eff.h
@@ -1,51 +1,42 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
-FixStyle(temp/rescale,FixTempRescale)
+FixStyle(nvt/sllod/eff,FixNVTSllodEff)
#else
-#ifndef LMP_FIX_TEMP_RESCALE_H
-#define LMP_FIX_TEMP_RESCALE_H
+#ifndef LMP_FIX_NVT_SLODD_EFF_H
+#define LMP_FIX_NVT_SLODD_EFF_H
-#include "fix.h"
+#include "fix_nvt_eff.h"
namespace LAMMPS_NS {
-class FixTempRescale : public Fix {
+class FixNVTSllodEff : public FixNVTEff {
public:
- FixTempRescale(class LAMMPS *, int, char **);
- ~FixTempRescale();
- int setmask();
+ FixNVTSllodEff(class LAMMPS *, int, char **);
+ ~FixNVTSllodEff() {}
void init();
- void end_of_step();
- int modify_param(int, char **);
- void reset_target(double);
- double compute_scalar();
private:
- int which;
- double t_start,t_stop,t_window;
- double fraction,energy,efactor;
+ int nondeformbias;
- char *id_temp;
- class Compute *temperature;
- int tflag;
+ void nh_v_temp();
};
}
#endif
#endif
diff --git a/src/USER-EFF/fix_temp_rescale_eff.cpp b/src/USER-EFF/fix_temp_rescale_eff.cpp
new file mode 100644
index 000000000..9a31b1023
--- /dev/null
+++ b/src/USER-EFF/fix_temp_rescale_eff.cpp
@@ -0,0 +1,109 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Andres Jaramillo-Botero
+------------------------------------------------------------------------- */
+
+#include "string.h"
+#include "stdlib.h"
+#include "math.h"
+#include "fix_temp_rescale_eff.h"
+#include "atom.h"
+#include "force.h"
+#include "group.h"
+#include "update.h"
+#include "domain.h"
+#include "region.h"
+#include "modify.h"
+#include "compute.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+enum{NOBIAS,BIAS};
+
+/* ---------------------------------------------------------------------- */
+
+FixTempRescaleEff::FixTempRescaleEff(LAMMPS *lmp, int narg, char **arg) :
+ FixTempRescale(lmp, narg, arg)
+{
+ // create a new compute temp/eff, wiping out one parent class just created
+ // id = fix-ID + temp, compute group = fix group
+
+ modify->delete_compute(id_temp);
+
+ char **newarg = new char*[6];
+ newarg[0] = id_temp;
+ newarg[1] = group->names[igroup];
+ newarg[2] = (char *) "temp/eff";
+ modify->add_compute(3,newarg);
+ delete [] newarg;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTempRescaleEff::end_of_step()
+{
+ double t_current = temperature->compute_scalar();
+ if (t_current == 0.0)
+ error->all("Computed temperature for fix temp/rescale/eff cannot be 0.0");
+
+ double delta = update->ntimestep - update->beginstep;
+ delta /= update->endstep - update->beginstep;
+ double t_target = t_start + delta * (t_stop-t_start);
+
+ // rescale velocity of appropriate atoms if outside window
+ // for BIAS:
+ // temperature is current, so do not need to re-compute
+ // OK to not test returned v = 0, since factor is multiplied by v
+
+ if (fabs(t_current-t_target) > t_window) {
+ t_target = t_current - fraction*(t_current-t_target);
+ double factor = sqrt(t_target/t_current);
+ double efactor = 0.5 * force->boltz * temperature->dof;
+
+ double **v = atom->v;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+ int *spin = atom->spin;
+ double *ervel = atom->ervel;
+
+ if (which == NOBIAS) {
+ energy += (t_current-t_target) * efactor;
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ v[i][0] *= factor;
+ v[i][1] *= factor;
+ v[i][2] *= factor;
+ if (spin[i])
+ ervel[i] *= factor;
+ }
+ }
+ } else {
+ energy += (t_current-t_target) * efactor;
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ temperature->remove_bias(i,v[i]);
+ v[i][0] *= factor;
+ v[i][1] *= factor;
+ v[i][2] *= factor;
+ if (spin[i])
+ ervel[i] *= factor;
+ temperature->restore_bias(i,v[i]);
+ }
+ }
+ }
+
+ }
+}
diff --git a/src/fix_temp_rescale.h b/src/USER-EFF/fix_temp_rescale_eff.h
similarity index 59%
copy from src/fix_temp_rescale.h
copy to src/USER-EFF/fix_temp_rescale_eff.h
index f710bc7cd..76e7700a6 100644
--- a/src/fix_temp_rescale.h
+++ b/src/USER-EFF/fix_temp_rescale_eff.h
@@ -1,51 +1,37 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
-FixStyle(temp/rescale,FixTempRescale)
+FixStyle(temp/rescale/eff,FixTempRescaleEff)
#else
-#ifndef LMP_FIX_TEMP_RESCALE_H
-#define LMP_FIX_TEMP_RESCALE_H
+#ifndef LMP_FIX_TEMP_RESCALE_EFF_H
+#define LMP_FIX_TEMP_RESCALE_EFF_H
-#include "fix.h"
+#include "fix_temp_rescale.h"
namespace LAMMPS_NS {
-class FixTempRescale : public Fix {
+class FixTempRescaleEff : public FixTempRescale {
public:
- FixTempRescale(class LAMMPS *, int, char **);
- ~FixTempRescale();
- int setmask();
- void init();
+ FixTempRescaleEff(class LAMMPS *, int, char **);
+ ~FixTempRescaleEff() {}
void end_of_step();
- int modify_param(int, char **);
- void reset_target(double);
- double compute_scalar();
-
- private:
- int which;
- double t_start,t_stop,t_window;
- double fraction,energy,efactor;
-
- char *id_temp;
- class Compute *temperature;
- int tflag;
};
}
#endif
#endif
diff --git a/src/USER-EFF/pair_eff_cut.cpp b/src/USER-EFF/pair_eff_cut.cpp
new file mode 100644
index 000000000..013f8ecec
--- /dev/null
+++ b/src/USER-EFF/pair_eff_cut.cpp
@@ -0,0 +1,715 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing authors: Andres Jaramillo-Botero and Julius Su (Caltech)
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_eff_cut.h"
+#include "pair_eff_inline.h"
+#include "atom.h"
+#include "update.h"
+#include "min.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define MIN(a,b) ((a) < (b) ? (a) : (b))
+#define MAX(a,b) ((a) > (b) ? (a) : (b))
+
+/* ---------------------------------------------------------------------- */
+
+PairEffCut::PairEffCut(LAMMPS *lmp) : Pair(lmp)
+{
+ single_enable = 0;
+
+ nmax = 0;
+ min_eradius = NULL;
+ min_erforce = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairEffCut::~PairEffCut()
+{
+ memory->sfree(min_eradius);
+ memory->sfree(min_erforce);
+
+ if (allocated) {
+ memory->destroy_2d_int_array(setflag);
+ memory->destroy_2d_double_array(cutsq);
+ memory->destroy_2d_double_array(cut);
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairEffCut::compute(int eflag, int vflag)
+{
+ int i,j,ii,jj,inum,jnum,itype,jtype;
+ double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,energy;
+ double fpair,fx,fy,fz,e1rforce,e2rforce,e1rvirial,e2rvirial;
+ double rsq,rc,forcecoul,factor_coul;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ ecoul = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ double *q = atom->q;
+ double *erforce = atom->erforce;
+ double *eradius = atom->eradius;
+ int *spin = atom->spin;
+ int *type = atom->type;
+ int nlocal = atom->nlocal;
+ int nall = nlocal + atom->nghost;
+
+ double *special_coul = force->special_coul;
+ int newton_pair = force->newton_pair;
+ double qqrd2e = force->qqrd2e;
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // loop over neighbors of my atoms
+
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ qtmp = q[i];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ itype = type[i];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ // add electron kinetic energy
+
+ if (spin[i] != 0) {
+ e1rforce = energy = 0;
+
+ energy = 1.5 / (eradius[i] * eradius[i]);
+ e1rforce = 3.0 / (eradius[i] * eradius[i] * eradius[i]);
+
+ erforce[i] += e1rforce;
+
+ // electronic ke accumulates into ecoul (pot)
+
+ if (eflag) ecoul = energy; // KE e-wavefunction
+ if (evflag) {
+ ev_tally_eff(i,i,nlocal,newton_pair,ecoul,0.0);
+ if (flexible_pressure_flag) // only on electron
+ ev_tally_eff(i,i,nlocal,newton_pair,0.0,e1rforce*eradius[i]);
+ }
+ }
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+ rc = sqrt(rsq);
+
+ if (j < nall) factor_coul = 1.0;
+ else {
+ factor_coul = special_coul[j/nall];
+ j %= nall;
+ }
+
+ jtype = type[j];
+ double taper = sqrt(cutsq[itype][jtype]);
+ if (rsq < cutsq[itype][jtype]) {
+
+ // nuclei-nuclei interaction
+
+ if (spin[i] == 0 && spin[j] == 0) {
+ energy = fx = fy = fz = 0;
+ double qxq = qqrd2e*qtmp*q[j];
+ forcecoul = qxq/rsq;
+
+ double dist = rc / taper;
+ double spline = cutoff(dist);
+ double dspline = dcutoff(dist) / taper;
+
+ energy = factor_coul*qxq/rc;
+ fpair = forcecoul*spline-energy*dspline;
+ fpair = qqrd2e*fpair/rc;
+ energy = spline*energy;
+
+ fx = delx*fpair;
+ fy = dely*fpair;
+ fz = delz*fpair;
+
+ f[i][0] += fx;
+ f[i][1] += fy;
+ f[i][2] += fz;
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= fx;
+ f[j][1] -= fy;
+ f[j][2] -= fz;
+ }
+
+ if (eflag) ecoul = energy; // Electrostatics:N-N
+ if (evflag)
+ ev_tally_xyz(i,j,nlocal,newton_pair,0.0,ecoul,
+ fx,fy,fz,delx,dely,delz);
+ }
+
+ // I is nucleus, J is electron
+
+ if (spin[i] == 0 && spin[j] != 0) {
+ energy = fpair = e1rforce = fx = fy = fz = e1rvirial = 0;
+ ElecNucElec(-q[i],rc,eradius[j],&energy,&fpair,&e1rforce,i,j);
+
+ double dist = rc / taper;
+ double spline = cutoff(dist);
+ double dspline = dcutoff(dist) / taper;
+
+ fpair = qqrd2e * (fpair * spline - energy * dspline);
+ energy = qqrd2e * spline * energy;
+
+ e1rforce = qqrd2e * spline * e1rforce;
+ erforce[j] += e1rforce;
+ e1rvirial = eradius[j] * e1rforce;
+
+ SmallRForce(delx,dely,delz,rc,fpair,&fx,&fy,&fz);
+ f[i][0] += fx;
+ f[i][1] += fy;
+ f[i][2] += fz;
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= fx;
+ f[j][1] -= fy;
+ f[j][2] -= fz;
+ }
+
+ if (eflag) ecoul = energy; // Electrostatics:N-e
+ if (evflag) {
+ ev_tally_xyz(i,j,nlocal,newton_pair,0.0,ecoul,
+ fx,fy,fz,delx,dely,delz);
+ if (flexible_pressure_flag) // only on electron
+ ev_tally_eff(j,j,nlocal,newton_pair,0.0,e1rvirial);
+ }
+ }
+
+ // I is electon, J is nucleus
+
+ if (spin[i] != 0 && spin[j] == 0) {
+ energy = fpair = e1rforce = fx = fy = fz = e1rvirial = 0;
+ ElecNucElec(-q[j],rc,eradius[i],&energy,&fpair,&e1rforce,j,i);
+
+ double dist = rc / taper;
+ double spline = cutoff(dist);
+ double dspline = dcutoff(dist) / taper;
+
+ fpair = qqrd2e * (fpair * spline - energy * dspline);
+ energy = qqrd2e * spline * energy;
+
+ e1rforce = qqrd2e * spline * e1rforce;
+ erforce[i] += e1rforce;
+ e1rvirial = eradius[i] * e1rforce;
+
+ SmallRForce(delx,dely,delz,rc,fpair,&fx,&fy,&fz);
+ f[i][0] += fx;
+ f[i][1] += fy;
+ f[i][2] += fz;
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= fx;
+ f[j][1] -= fy;
+ f[j][2] -= fz;
+ }
+
+ if (eflag) ecoul = energy; //Electrostatics-e-N
+ if (evflag) {
+ ev_tally_xyz(i,j,nlocal,newton_pair,0.0,ecoul,
+ fx,fy,fz,delx,dely,delz);
+ if (flexible_pressure_flag) // only on electron
+ ev_tally_eff(i,i,nlocal,newton_pair,0.0,e1rvirial);
+ }
+ }
+
+ // electron-electron interaction
+
+ if (spin[i] && spin[j]) {
+ energy = fpair = fx = fy= fz =
+ e1rforce = e2rforce = e1rvirial = e2rvirial = 0.0;
+ ElecElecElec(rc,eradius[i],eradius[j],&energy,&fpair,
+ &e1rforce,&e2rforce,i,j);
+
+ double s_energy, s_fpair, s_e1rforce, s_e2rforce;
+ s_energy = s_fpair = s_e1rforce = s_e2rforce = 0.0;
+
+ // as with the electron ke,
+ // the Pauli term is also accumulated into ecoul (pot)
+
+ PauliElecElec(spin[j] == spin[i],rc,eradius[i],eradius[j],
+ &s_energy,&s_fpair,&s_e1rforce,&s_e2rforce,i,j);
+
+ double dist = rc / taper;
+ double spline = cutoff(dist);
+ double dspline = dcutoff(dist) / taper;
+
+ // apply spline cutoff
+
+ s_fpair = qqrd2e * (s_fpair * spline - s_energy * dspline);
+ s_energy = qqrd2e * spline * s_energy;
+
+ fpair = qqrd2e * (fpair * spline - energy * dspline);
+ energy = qqrd2e * spline * energy;
+
+ e1rforce = qqrd2e * spline * (e1rforce + s_e1rforce);
+ e2rforce = qqrd2e * spline * (e2rforce + s_e2rforce);
+
+ // Cartesian and radial forces
+
+ SmallRForce(delx, dely, delz, rc, fpair + s_fpair, &fx, &fy, &fz);
+ erforce[i] += e1rforce;
+ erforce[j] += e2rforce;
+
+ // radial virials
+
+ e1rvirial = eradius[i] * e1rforce;
+ e2rvirial = eradius[j] * e2rforce;
+
+ f[i][0] += fx;
+ f[i][1] += fy;
+ f[i][2] += fz;
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= fx;
+ f[j][1] -= fy;
+ f[j][2] -= fz;
+ }
+
+ if (eflag) ecoul = energy + s_energy; // Electrostatics+Pauli: e-e
+ if (evflag) {
+ ev_tally_xyz(i,j,nlocal,newton_pair,0.0,
+ ecoul,fx,fy,fz,delx,dely,delz);
+ if (flexible_pressure_flag) // on both electrons
+ ev_tally_eff(i,j,nlocal,newton_pair,0.0,e1rvirial+e2rvirial);
+ }
+ }
+ }
+ }
+
+ // limit the electron size for periodic systems, to max=half-box-size
+ // limit_size_stiffness for electrons
+
+ if (spin[i] && limit_size_flag) {
+ double half_box_length=0, dr, k=1.0;
+ e1rforce = energy = 0;
+
+ if (domain->xperiodic == 1 || domain->yperiodic == 1 ||
+ domain->zperiodic == 1) {
+ delx = domain->boxhi[0]-domain->boxlo[0];
+ dely = domain->boxhi[1]-domain->boxlo[1];
+ delz = domain->boxhi[2]-domain->boxlo[2];
+ half_box_length = 0.5 * MIN(delx, MIN(dely, delz));
+ if (eradius[i] > half_box_length) {
+ dr = eradius[i]-half_box_length;
+ energy=0.5*k*dr*dr;
+ e1rforce=-k*dr;
+ }
+ }
+
+ erforce[i] += e1rforce;
+
+ // constraint radial energy accumulated as ecoul
+
+ if (eflag) ecoul = energy; // Radial constraint energy
+ if (evflag) {
+ ev_tally_eff(i,i,nlocal,newton_pair,ecoul,0.0);
+ if (flexible_pressure_flag) // only on electron
+ ev_tally_eff(i,i,nlocal,newton_pair,0.0,eradius[i]*e1rforce);
+ }
+ }
+ }
+
+ if (vflag_fdotr) {
+ virial_compute();
+ if (flexible_pressure_flag) virial_eff_compute();
+ }
+}
+
+/* ----------------------------------------------------------------------
+ eff-specific contribution to global virial
+------------------------------------------------------------------------- */
+
+void PairEffCut::virial_eff_compute()
+{
+ double *eradius = atom->eradius;
+ double *erforce = atom->erforce;
+ double e_virial;
+ int *spin = atom->spin;
+
+ // sum over force on all particles including ghosts
+
+ if (neighbor->includegroup == 0) {
+ int nall = atom->nlocal + atom->nghost;
+ for (int i = 0; i < nall; i++) {
+ if (spin[i]) {
+ e_virial = erforce[i]*eradius[i]/3;
+ virial[0] += e_virial;
+ virial[1] += e_virial;
+ virial[2] += e_virial;
+ }
+ }
+
+ // neighbor includegroup flag is set
+ // sum over force on initial nfirst particles and ghosts
+
+ } else {
+ int nall = atom->nfirst;
+ for (int i = 0; i < nall; i++) {
+ if (spin[i]) {
+ e_virial = erforce[i]*eradius[i]/3;
+ virial[0] += e_virial;
+ virial[1] += e_virial;
+ virial[2] += e_virial;
+ }
+ }
+
+ nall = atom->nlocal + atom->nghost;
+ for (int i = atom->nlocal; i < nall; i++) {
+ if (spin[i]) {
+ e_virial = erforce[i]*eradius[i]/3;
+ virial[0] += e_virial;
+ virial[1] += e_virial;
+ virial[2] += e_virial;
+ }
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ tally eng_vdwl and virial into per-atom accumulators
+ for virial radial electronic contributions
+------------------------------------------------------------------------- */
+
+void PairEffCut::ev_tally_eff(int i, int j, int nlocal, int newton_pair,
+ double ecoul, double e_virial)
+{
+ double ecoulhalf,epairhalf;
+ double partial_evirial = e_virial/3.0;
+
+ int *spin = atom->spin;
+
+ // accumulate electronic wavefunction ke and radial constraint as ecoul
+
+ if (eflag_either) {
+ if (eflag_global) {
+ ecoulhalf = 0.5*ecoul;
+ if (i < nlocal)
+ eng_coul += ecoulhalf;
+ if (j < nlocal)
+ eng_coul += ecoulhalf;
+ }
+ if (eflag_atom) {
+ epairhalf = 0.5 * ecoul;
+ if (i < nlocal) eatom[i] += epairhalf;
+ if (j < nlocal) eatom[j] += epairhalf;
+ }
+ }
+
+ if (vflag_either) {
+ if (vflag_global) {
+ if (spin[i] && i < nlocal) {
+ virial[0] += 0.5*partial_evirial;
+ virial[1] += 0.5*partial_evirial;
+ virial[2] += 0.5*partial_evirial;
+ }
+ if (spin[j] && j < nlocal) {
+ virial[0] += 0.5*partial_evirial;
+ virial[1] += 0.5*partial_evirial;
+ virial[2] += 0.5*partial_evirial;
+ }
+ }
+ if (vflag_atom) {
+ if (spin[i]) {
+ if (newton_pair || i < nlocal) {
+ vatom[i][0] += 0.5*partial_evirial;
+ vatom[i][1] += 0.5*partial_evirial;
+ vatom[i][2] += 0.5*partial_evirial;
+ }
+ }
+ if (spin[j]) {
+ if (newton_pair || j < nlocal) {
+ vatom[j][0] += 0.5*partial_evirial;
+ vatom[j][1] += 0.5*partial_evirial;
+ vatom[j][2] += 0.5*partial_evirial;
+ }
+ }
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairEffCut::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ setflag = memory->create_2d_int_array(n+1,n+1,"pair:setflag");
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ cutsq = memory->create_2d_double_array(n+1,n+1,"pair:cutsq");
+ cut = memory->create_2d_double_array(n+1,n+1,"pair:cut");
+}
+
+/* ---------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairEffCut::settings(int narg, char **arg)
+{
+ if (narg != 1 && narg != 3) error->all("Illegal pair_style command");
+
+ if (narg == 1) {
+ cut_global = force->numeric(arg[0]);
+ limit_size_flag = 0;
+ flexible_pressure_flag = 0;
+ } else if (narg == 3) {
+ cut_global = force->numeric(arg[0]);
+ limit_size_flag = force->inumeric(arg[1]);
+ flexible_pressure_flag = force->inumeric(arg[2]);
+ }
+
+ // reset cutoffs that have been explicitly set
+
+ if (allocated) {
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i+1; j <= atom->ntypes; j++)
+ if (setflag[i][j]) cut[i][j] = cut_global;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairEffCut::coeff(int narg, char **arg)
+{
+ if (narg < 2 || narg > 3) error->all("Incorrect args for pair coefficients");
+ if (!allocated) allocate();
+
+ int ilo,ihi,jlo,jhi;
+ force->bounds(arg[0],atom->ntypes,ilo,ihi);
+ force->bounds(arg[1],atom->ntypes,jlo,jhi);
+
+ double cut_one = cut_global;
+ if (narg == 3) cut_one = atof(arg[2]);
+
+ int count = 0;
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+ cut[i][j] = cut_one;
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+
+ if (count == 0) error->all("Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairEffCut::init_style()
+{
+ // error and warning checks
+
+ if (!atom->q_flag || !atom->spin_flag ||
+ !atom->eradius_flag || !atom->erforce_flag)
+ error->all("Pair eff/cut requires atom attributes "
+ "q, spin, eradius, erforce");
+ if (comm->ghost_velocity == 0)
+ error->all("Pair eff/cut requires ghost atoms store velocity");
+
+ // add hook to minimizer for eradius and erforce
+
+ if (update->whichflag == 2)
+ int ignore = update->minimize->request(this,1,0.01);
+
+ // need a half neigh list and optionally a granular history neigh list
+
+ int irequest = neighbor->request(this);
+}
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairEffCut::init_one(int i, int j)
+{
+ if (setflag[i][j] == 0)
+ cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
+
+ return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairEffCut::write_restart(FILE *fp)
+{
+ write_restart_settings(fp);
+
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ fwrite(&setflag[i][j],sizeof(int),1,fp);
+ if (setflag[i][j]) fwrite(&cut[i][j],sizeof(double),1,fp);
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairEffCut::read_restart(FILE *fp)
+{
+ read_restart_settings(fp);
+ allocate();
+
+ int i,j;
+ int me = comm->me;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+ MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+ if (setflag[i][j]) {
+ if (me == 0) fread(&cut[i][j],sizeof(double),1,fp);
+ MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairEffCut::write_restart_settings(FILE *fp)
+{
+ fwrite(&cut_global,sizeof(double),1,fp);
+ fwrite(&offset_flag,sizeof(int),1,fp);
+ fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairEffCut::read_restart_settings(FILE *fp)
+{
+ if (comm->me == 0) {
+ fread(&cut_global,sizeof(double),1,fp);
+ fread(&offset_flag,sizeof(int),1,fp);
+ fread(&mix_flag,sizeof(int),1,fp);
+ }
+ MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+ returns pointers to the log() of electron radius and corresponding force
+ minimizer operates on log(radius) so radius never goes negative
+ these arrays are stored locally by pair style
+------------------------------------------------------------------------- */
+
+void PairEffCut::min_xf_pointers(int ignore, double **xextra, double **fextra)
+{
+ // grow arrays if necessary
+ // need to be atom->nmax in length
+
+ if (atom->nmax > nmax) {
+ memory->sfree(min_eradius);
+ memory->sfree(min_erforce);
+ nmax = atom->nmax;
+ min_eradius = (double *) memory->smalloc(nmax*sizeof(double),
+ "pair:min_eradius");
+ min_erforce = (double *) memory->smalloc(nmax*sizeof(double),
+ "pair:min_erforce");
+ }
+
+ *xextra = min_eradius;
+ *fextra = min_erforce;
+}
+
+/* ----------------------------------------------------------------------
+ minimizer requests the log() of electron radius and corresponding force
+ calculate and store in min_eradius and min_erforce
+------------------------------------------------------------------------- */
+
+void PairEffCut::min_xf_get(int ignore)
+{
+ double *eradius = atom->eradius;
+ double *erforce = atom->erforce;
+ int *spin = atom->spin;
+ int nlocal = atom->nlocal;
+
+ for (int i = 0; i < nlocal; i++)
+ if (spin[i]) {
+ min_eradius[i] = log(eradius[i]);
+ min_erforce[i] = eradius[i]*erforce[i];
+ } else min_eradius[i] = min_erforce[i] = 0.0;
+}
+
+/* ----------------------------------------------------------------------
+ minimizer has changed the log() of electron radius
+ propagate the change back to eradius
+------------------------------------------------------------------------- */
+
+void PairEffCut::min_x_set(int ignore)
+{
+ double *eradius = atom->eradius;
+ int *spin = atom->spin;
+ int nlocal = atom->nlocal;
+
+ for (int i = 0; i < nlocal; i++)
+ if (spin[i]) eradius[i] = exp(min_eradius[i]);
+}
+
+/* ----------------------------------------------------------------------
+ memory usage of local atom-based arrays
+------------------------------------------------------------------------- */
+
+double PairEffCut::memory_usage()
+{
+ double bytes = maxeatom * sizeof(double);
+ bytes += maxvatom*6 * sizeof(double);
+ bytes += 2 * nmax * sizeof(double);
+ return bytes;
+}
diff --git a/src/USER-EFF/pair_eff_cut.h b/src/USER-EFF/pair_eff_cut.h
new file mode 100644
index 000000000..e47a13f82
--- /dev/null
+++ b/src/USER-EFF/pair_eff_cut.h
@@ -0,0 +1,63 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+ ------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(eff/cut,PairEffCut)
+
+#else
+
+#ifndef LMP_PAIR_EFF_CUT_H
+#define LMP_PAIR_EFF_CUT_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairEffCut : public Pair {
+ public:
+ PairEffCut(class LAMMPS *);
+ virtual ~PairEffCut();
+ virtual void compute(int, int);
+ virtual void settings(int, char **);
+ void coeff(int, char **);
+ void init_style();
+ void min_pointers(double **, double **);
+ double init_one(int, int);
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ virtual void write_restart_settings(FILE *);
+ virtual void read_restart_settings(FILE *);
+
+ void min_xf_pointers(int, double **, double **);
+ void min_xf_get(int);
+ void min_x_set(int);
+ double memory_usage();
+
+ private:
+ int limit_size_flag, flexible_pressure_flag;
+ double cut_global;
+ double **cut;
+
+ int nmax;
+ double *min_eradius,*min_erforce;
+
+ void allocate();
+ void virial_eff_compute();
+ void ev_tally_eff(int, int, int, int, double, double);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-EFF/pair_eff_inline.h b/src/USER-EFF/pair_eff_inline.h
new file mode 100644
index 000000000..b21e35188
--- /dev/null
+++ b/src/USER-EFF/pair_eff_inline.h
@@ -0,0 +1,446 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+ ------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing authors: Andres Jaramillo-Botero and Julius Su (Caltech)
+------------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+
+#define PAULI_RE 0.9
+#define PAULI_RC 1.125
+#define PAULI_RHO -0.2
+
+#define ERF_TERMS1 12
+#define ERF_TERMS2 7
+#define DERF_TERMS 13
+
+// error arrays
+
+double E1[] =
+{
+1.483110564084803581889448079057,
+-3.01071073386594942470731046311E-1,
+6.8994830689831566246603180718E-2,
+-1.3916271264722187682546525687E-2,
+2.420799522433463662891678239E-3,
+-3.65863968584808644649382577E-4,
+4.8620984432319048282887568E-5,
+-5.749256558035684835054215E-6,
+6.11324357843476469706758E-7,
+-5.8991015312958434390846E-8,
+5.207009092068648240455E-9,
+-4.23297587996554326810E-10,
+3.1881135066491749748E-11,
+-2.236155018832684273E-12,
+1.46732984799108492E-13,
+-9.044001985381747E-15,
+5.25481371547092E-16,
+-2.8874261222849E-17,
+1.504785187558E-18,
+-7.4572892821E-20,
+3.522563810E-21,
+-1.58944644E-22,
+6.864365E-24,
+-2.84257E-25,
+1.1306E-26,
+-4.33E-28,
+1.6E-29,
+-1.0E-30
+};
+
+double E2[] =
+{
+1.077977852072383151168335910348,
+-2.6559890409148673372146500904E-2,
+-1.487073146698099509605046333E-3,
+-1.38040145414143859607708920E-4,
+-1.1280303332287491498507366E-5,
+-1.172869842743725224053739E-6,
+-1.03476150393304615537382E-7,
+-1.1899114085892438254447E-8,
+-1.016222544989498640476E-9,
+-1.37895716146965692169E-10,
+-9.369613033737303335E-12,
+-1.918809583959525349E-12,
+-3.7573017201993707E-14,
+-3.7053726026983357E-14,
+2.627565423490371E-15,
+-1.121322876437933E-15,
+1.84136028922538E-16,
+-4.9130256574886E-17,
+1.0704455167373E-17,
+-2.671893662405E-18,
+6.49326867976E-19,
+-1.65399353183E-19,
+4.2605626604E-20,
+-1.1255840765E-20,
+3.025617448E-21,
+-8.29042146E-22,
+2.31049558E-22,
+-6.5469511E-23,
+1.8842314E-23,
+-5.504341E-24,
+1.630950E-24,
+-4.89860E-25,
+1.49054E-25,
+-4.5922E-26,
+1.4318E-26,
+-4.516E-27,
+1.440E-27,
+-4.64E-28,
+1.51E-28,
+-5.0E-29,
+1.7E-29,
+-6.0E-30,
+2.0E-30,
+-1.0E-30
+};
+
+double DE1[] =
+{
+-0.689379974848418501361491576718,
+0.295939056851161774752959335568,
+-0.087237828075228616420029484096,
+0.019959734091835509766546612696,
+-0.003740200486895490324750329974,
+0.000593337912367800463413186784,
+-0.000081560801047403878256504204,
+9.886099179971884018535968E-6,
+-1.071209234904290565745194E-6,
+1.0490945447626050322784E-7,
+-9.370959271038746709966E-9,
+7.6927263488753841874E-10,
+-5.8412335114551520146E-11,
+4.125393291736424788E-12,
+-2.72304624901729048E-13,
+1.6869717361387012E-14,
+-9.84565340276638E-16,
+5.4313471880068E-17,
+-2.840458699772E-18,
+1.4120512798E-19,
+-6.688772574E-21,
+3.0257558E-22,
+-1.3097526E-23,
+5.4352E-25,
+-2.1704E-26,
+8.32E-28,
+-5.4E-29
+};
+
+double DE2[] =
+{
+0.717710208167480928473053690384,
+-0.379868973985143305103199928808,
+0.125832094465157378967135019248,
+-0.030917661684228839423081992424,
+0.006073689914144320367855343072,
+-0.000996057789064916825079352632,
+0.000140310790466315733723475232,
+-0.000017328176496070286001302184,
+1.90540194670935746397168e-6,
+-1.8882873760163694937908e-7,
+1.703176613666840587056e-8,
+-1.40955218086201517976e-9,
+1.0776816914256065828e-10,
+-7.656138112778696256e-12,
+5.07943557413613792e-13,
+-3.1608615530282912e-14,
+1.852036572003432e-15,
+-1.02524641430496e-16,
+5.37852808112e-18,
+-2.68128238704e-19,
+1.273321788e-20,
+-5.77335744e-22,
+2.504352e-23,
+-1.0446e-24,
+4.16e-26,
+-2.808e-27
+};
+
+// inline functions for performance
+
+/* ---------------------------------------------------------------------- */
+
+inline double ipoly02(double x)
+{
+ /* P(x) in the range x > 2 */
+ int i;
+ double b0, b1, b2;
+ b1 = 0.0; b0 = 0.0; x *= 2;
+ for (i = ERF_TERMS2; i >= 0; i--)
+ {
+ b2 = b1;
+ b1 = b0;
+ b0 = x * b1 - b2 + E2[i];
+ }
+ return 0.5 * (b0 - b2);
+}
+
+/* ---------------------------------------------------------------------- */
+
+inline double ipoly1(double x)
+{
+ /* First derivative P'(x) in the range x < 2 */
+ int i;
+ double b0, b1, b2;
+
+ b1 = 0.0; b0 = 0.0; x *= 2;
+ for (i = DERF_TERMS; i >= 0; i--)
+ {
+ b2 = b1;
+ b1 = b0;
+ b0 = x * b1 - b2 + DE1[i];
+ }
+ return 0.5 * (b0 - b2);
+}
+
+/* ---------------------------------------------------------------------- */
+
+inline double ipoly01(double x)
+{
+ // P(x) in the range x < 2
+
+ int i;
+ double b0, b1, b2;
+ b1 = 0.0; b0 = 0.0; x *= 2;
+ for (i = ERF_TERMS1; i >= 0; i--)
+ {
+ b2 = b1;
+ b1 = b0;
+ b0 = x * b1 - b2 + E1[i];
+ }
+ return 0.5 * (b0 - b2);
+}
+
+/* ---------------------------------------------------------------------- */
+
+inline double ierfoverx1(double x, double *df)
+{
+ // Computes Erf(x)/x and its first derivative
+
+ double t, f;
+ double x2; // x squared
+ double exp_term, recip_x;
+
+ if (x < 2.0)
+ {
+ /* erf(x) = x * y(t) */
+ /* t = 2 * (x/2)^2 - 1. */
+ t = 0.5 * x * x - 1;
+ f = ipoly01(t);
+ *df = ipoly1(t) * x;
+ }
+ else
+ {
+ /* erf(x) = 1 - exp(-x^2)/x * y(t) */
+ /* t = (10.5 - x^2) / (2.5 + x^2) */
+ x2 = x * x;
+ t = (10.5 - x2) / (2.5 + x2);
+ exp_term = exp(-x2);
+ recip_x = 1.0 / x;
+ f = 1.0 / x - (exp_term / x2) * ipoly02(t);
+ *df = (1.12837916709551257389615890312 * exp_term - f) * recip_x;
+ }
+ return f;
+}
+
+/* ---------------------------------------------------------------------- */
+
+inline void ElecNucNuc(double q, double rc, double *energy, double *frc)
+{
+ *energy += q / rc;
+ *frc += q / (rc * rc);
+}
+
+/* ---------------------------------------------------------------------- */
+
+inline void ElecNucElec(double q, double rc, double re1,
+ double *energy, double *frc, double *fre1,
+ int i, int j)
+{
+ double a, arc;
+ double coeff_a;
+
+ /* sqrt(2) */
+ coeff_a = 1.4142135623730951;
+
+ /* E = -Z/r Erf(a r / re) */
+ /* constants: sqrt(2), 2 / sqrt(pi) */
+ a = coeff_a / re1;
+ arc = a * rc;
+
+ /* Interaction between nuclear point charge and Gaussian electron */
+ double E, dEdr, dEdr1, f, df;
+
+ f = ierfoverx1(arc, &df);
+ dEdr = -q * a * a * df;
+ dEdr1 = q * (a / re1) * (f + arc * df);
+ E = q * a * f;
+
+ *energy += E;
+ *frc += dEdr;
+ *fre1 += dEdr1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+inline void ElecElecElec(double rc, double re1, double re2,
+ double *energy, double *frc, double *fre1,
+ double *fre2, int i, int j)
+{
+ double a, arc, re, fre;
+ double coeff_a;
+
+ /* sqrt(2) */
+ coeff_a = 1.4142135623730951;
+
+ re = sqrt(re1 * re1 + re2 * re2);
+
+ double ratio;
+ ratio = rc / re;
+
+ /* constants: sqrt(2), 2 / sqrt(pi) */
+ a = coeff_a / re;
+ arc = a * rc;
+
+ /* V_elecelec = E * F */
+ /* where E = -Z/r Erf(a r / re) */
+ /* F = (1 - (b s + c s^2) exp(-d s^2)) */
+ /* and s = r / re */
+
+ double E, dEdr, dEdr1, dEdr2, f, df;
+
+ f = ierfoverx1(arc, &df);
+ dEdr = -a * a * df;
+ fre = a * (f + arc * df) / (re * re);
+ dEdr1 = fre * re1;
+ dEdr2 = fre * re2;
+
+ E = a * f;
+
+ *energy += E;
+ *frc += dEdr;
+ *fre1 += dEdr1;
+ *fre2 += dEdr2;
+}
+
+/* ---------------------------------------------------------------------- */
+
+inline void PauliElecElec(int samespin, double rc,
+ double re1, double re2, double *energy,
+ double *frc, double *fre1, double *fre2,
+ int i, int j)
+{
+ double ree, rem;
+ double S, t1, t2, tt;
+ double dSdr1, dSdr2, dSdr;
+ double dTdr1, dTdr2, dTdr;
+ double O, dOdS, ratio;
+
+ re1 *= PAULI_RE; re2 *= PAULI_RE; rc *= PAULI_RC;
+ ree = re1 * re1 + re2 * re2;
+ rem = re1 * re1 - re2 * re2;
+
+ S = (2.82842712474619 / pow((re2 / re1 + re1 / re2), 1.5)) *
+ exp(-rc * rc / ree);
+
+ t1 = 1.5 * (1 / (re1 * re1) + 1 / (re2 * re2));
+ t2 = 2.0 * (3 * ree - 2 * rc * rc) / (ree * ree);
+ tt = t1 - t2;
+
+ dSdr1 = (-1.5 / re1) * (rem / ree) + 2 * re1 * rc * rc / (ree * ree);
+ dSdr2 = (1.5 / re2) * (rem / ree) + 2 * re2 * rc * rc / (ree * ree);
+ dSdr = -2 * rc / ree;
+ dTdr1 = -3 / (re1 * re1 * re1) - 12 * re1 / (ree * ree) + 8 * re1 *
+ (-2 * rc * rc + 3 * ree) / (ree * ree * ree);
+ dTdr2 = -3 / (re2 * re2 * re2) - 12 * re2 / (ree * ree) + 8 * re2 *
+ (-2 * rc * rc + 3 * ree) / (ree * ree * ree);
+ dTdr = 8 * rc / (ree * ree);
+
+ if (samespin == 1) {
+ O = S * S / (1.0 - S * S) + (1 - PAULI_RHO) * S * S / (1.0 + S * S);
+ dOdS = 2 * S / ((1.0 - S * S) * (1.0 - S * S)) +
+ (1 - PAULI_RHO) * 2 * S / ((1.0 + S * S) * (1.0 + S * S));
+ } else {
+ O = -PAULI_RHO * S * S / (1.0 + S * S);
+ dOdS = -PAULI_RHO * 2 * S / ((1.0 + S * S) * (1.0 + S * S));
+ }
+
+ ratio = tt * dOdS * S;
+ *fre1 -= PAULI_RE * (dTdr1 * O + ratio * dSdr1);
+ *fre2 -= PAULI_RE * (dTdr2 * O + ratio * dSdr2);
+ *frc -= PAULI_RC * (dTdr * O + ratio * dSdr);
+ *energy += tt * O;
+}
+
+/* ---------------------------------------------------------------------- */
+
+inline void RForce(double dx, double dy, double dz,
+ double rc, double force, double *fx, double *fy, double *fz)
+{
+ force /= rc;
+ *fx = force * dx;
+ *fy = force * dy;
+ *fz = force * dz;
+}
+
+/* ---------------------------------------------------------------------- */
+
+inline void SmallRForce(double dx, double dy, double dz,
+ double rc, double force,
+ double *fx, double *fy, double *fz)
+{
+ /* Handles case where rc is small to avoid division by zero */
+
+ if (rc > 0.000001){
+ force /= rc;
+ *fx = force * dx; *fy = force * dy; *fz = force * dz;
+ } else {
+ if (dx != 0) *fx = force / sqrt(1 + (dy * dy + dz * dz) / (dx * dx));
+ else *fx = 0.0;
+ if (dy != 0) *fy = force / sqrt(1 + (dx * dx + dz * dz) / (dy * dy));
+ else *fy = 0.0;
+ if (dz != 0) *fz = force / sqrt(1 + (dx * dx + dy * dy) / (dz * dz));
+ else *fz = 0.0;
+ // if (dx < 0) *fx = -*fx;
+ // if (dy < 0) *fy = -*fy;
+ // if (dz < 0) *fz = -*fz;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+inline double cutoff(double x)
+{
+ /* cubic: return x * x * (2.0 * x - 3.0) + 1.0; */
+ /* quintic: return -6 * pow(x, 5) + 15 * pow(x, 4) - 10 * pow(x, 3) + 1; */
+
+ /* Seventh order spline */
+ // return 20 * pow(x, 7) - 70 * pow(x, 6) + 84 * pow(x, 5) - 35 * pow(x, 4) + 1;
+ return (((20 * x - 70) * x + 84) * x - 35) * x * x * x * x + 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+inline double dcutoff(double x)
+{
+ /* cubic: return (6.0 * x * x - 6.0 * x); */
+ /* quintic: return -30 * pow(x, 4) + 60 * pow(x, 3) - 30 * pow(x, 2); */
+
+ /* Seventh order spline */
+ // return 140 * pow(x, 6) - 420 * pow(x, 5) + 420 * pow(x, 4) - 140 * pow(x, 3);
+ return (((140 * x - 420) * x + 420) * x - 140) * x * x * x;
+}
+
+}
diff --git a/src/fix_temp_rescale.h b/src/fix_temp_rescale.h
index f710bc7cd..bd87e516b 100644
--- a/src/fix_temp_rescale.h
+++ b/src/fix_temp_rescale.h
@@ -1,51 +1,51 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(temp/rescale,FixTempRescale)
#else
#ifndef LMP_FIX_TEMP_RESCALE_H
#define LMP_FIX_TEMP_RESCALE_H
#include "fix.h"
namespace LAMMPS_NS {
class FixTempRescale : public Fix {
public:
FixTempRescale(class LAMMPS *, int, char **);
- ~FixTempRescale();
+ virtual ~FixTempRescale();
int setmask();
void init();
- void end_of_step();
+ virtual void end_of_step();
int modify_param(int, char **);
void reset_target(double);
double compute_scalar();
- private:
+ protected:
int which;
double t_start,t_stop,t_window;
double fraction,energy,efactor;
char *id_temp;
class Compute *temperature;
int tflag;
};
}
#endif
#endif
diff --git a/src/version.h b/src/version.h
index afeaa2dfa..12682efc9 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "5 Sep 2010"
+#define LAMMPS_VERSION "6 Sep 2010"

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