2006-09-22 00:22:34 +08:00
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"Previous Section"_Section_tools.html - "LAMMPS WWW Site"_lws -
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"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next
|
2010-11-02 23:05:51 +08:00
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Section"_Section_python.html :c
|
2006-09-22 00:22:34 +08:00
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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2011-08-26 00:17:31 +08:00
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10. Modifying & extending LAMMPS :h3
|
2006-09-22 00:22:34 +08:00
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2011-12-09 08:44:47 +08:00
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This section describes how to customize LAMMPS by modifying
|
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and extending its source code.
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10.1 "Atom styles"_#mod_1
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10.2 "Bond, angle, dihedral, improper potentials"_#mod_2
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10.3 "Compute styles"_#mod_3
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10.4 "Dump styles"_#mod_4
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10.5 "Dump custom output options"_#mod_5
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10.6 "Fix styles"_#mod_6 which include integrators, \
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temperature and pressure control, force constraints, \
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boundary conditions, diagnostic output, etc
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10.7 "Input script commands"_mod_7
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10.8 "Kspace computations"_#mod_8
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10.9 "Minimization styles"_#mod_9
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10.10 "Pairwise potentials"_#mod_10
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10.11 "Region styles"_#mod_11
|
2013-02-01 02:27:42 +08:00
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10.12 "Body styles"_#mod_12
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10.13 "Thermodynamic output options"_#mod_13
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10.14 "Variable options"_#mod_14
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10.15 "Submitting new features for inclusion in LAMMPS"_#mod_15 :all(b)
|
2011-12-09 08:44:47 +08:00
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2006-09-22 00:22:34 +08:00
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LAMMPS is designed in a modular fashion so as to be easy to modify and
|
2008-03-19 04:18:54 +08:00
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extend with new functionality. In fact, about 75% of its source code
|
2007-02-10 05:37:30 +08:00
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is files added in this fashion.
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In this section, changes and additions users can make are listed along
|
2007-10-04 01:27:50 +08:00
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with minimal instructions. If you add a new feature to LAMMPS and
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think it will be of interest to general users, we encourage you to
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submit it to the developers for inclusion in the released version of
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LAMMPS. Information about how to do this is provided
|
2011-09-01 00:48:42 +08:00
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"below"_#mod_14.
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2007-10-04 01:27:50 +08:00
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The best way to add a new feature is to find a similar feature in
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LAMMPS and look at the corresponding source and header files to figure
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out what it does. You will need some knowledge of C++ to be able to
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understand the hi-level structure of LAMMPS and its class
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organization, but functions (class methods) that do actual
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computations are written in vanilla C-style code and operate on simple
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C-style data structures (vectors and arrays).
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2006-09-22 00:22:34 +08:00
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Most of the new features described in this section require you to
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2007-02-10 05:37:30 +08:00
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write a new C++ derived class (except for exceptions described below,
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where you can make small edits to existing files). Creating a new
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class requires 2 files, a source code file (*.cpp) and a header file
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(*.h). The derived class must provide certain methods to work as a
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new option. Depending on how different your new feature is compared
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to existing features, you can either derive from the base class
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itself, or from a derived class that already exists. Enabling LAMMPS
|
2010-01-13 00:43:03 +08:00
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to invoke the new class is as simple as putting the two source
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files in the src dir and re-building LAMMPS.
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2007-02-10 05:37:30 +08:00
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The advantage of C++ and its object-orientation is that all the code
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and variables needed to define the new feature are in the 2 files you
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write, and thus shouldn't make the rest of LAMMPS more complex or
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cause side-effect bugs.
|
2006-09-22 00:22:34 +08:00
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Here is a concrete example. Suppose you write 2 files pair_foo.cpp
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and pair_foo.h that define a new class PairFoo that computes pairwise
|
2006-09-28 23:34:51 +08:00
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potentials described in the classic 1997 "paper"_#Foo by Foo, et al.
|
2006-09-22 00:22:34 +08:00
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If you wish to invoke those potentials in a LAMMPS input script with a
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command like
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pair_style foo 0.1 3.5 :pre
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|
2010-01-13 00:44:26 +08:00
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|
then your pair_foo.h file should be structured as follows:
|
2006-09-22 00:22:34 +08:00
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|
2010-01-13 00:43:03 +08:00
|
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#ifdef PAIR_CLASS
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PairStyle(foo,PairFoo)
|
2010-01-13 00:44:26 +08:00
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#else
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...
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(class definition for PairFoo)
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...
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#endif :pre
|
2006-09-22 00:22:34 +08:00
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|
2010-01-13 00:43:03 +08:00
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|
|
where "foo" is the style keyword in the pair_style command, and
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|
PairFoo is the class name defined in your pair_foo.cpp and pair_foo.h
|
2006-09-22 00:22:34 +08:00
|
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files.
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|
2010-01-13 00:43:03 +08:00
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|
When you re-build LAMMPS, your new pairwise potential becomes part of
|
2006-09-22 00:22:34 +08:00
|
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|
the executable and can be invoked with a pair_style command like the
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|
example above. Arguments like 0.1 and 3.5 can be defined and
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|
processed by your new class.
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|
|
2011-08-26 00:17:31 +08:00
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|
|
As illustrated by this pairwise example, many kinds of options are
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|
referred to in the LAMMPS documentation as the "style" of a particular
|
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|
|
command.
|
2007-02-10 05:37:30 +08:00
|
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|
The instructions below give the header file for the base class that
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|
these styles are derived from. Public variables in that file are ones
|
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|
used and set by the derived classes which are also used by the base
|
|
|
|
class. Sometimes they are also used by the rest of LAMMPS. Virtual
|
|
|
|
functions in the base class header file which are set = 0 are ones you
|
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|
must define in your new derived class to give it the functionality
|
|
|
|
LAMMPS expects. Virtual functions that are not set to 0 are functions
|
|
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|
you can optionally define.
|
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|
|
Additionally, new output options can be added directly to the
|
2011-08-26 00:17:31 +08:00
|
|
|
thermo.cpp, dump_custom.cpp, and variable.cpp files as explained
|
|
|
|
below.
|
2007-02-10 05:37:30 +08:00
|
|
|
|
|
|
|
Here are additional guidelines for modifying LAMMPS and adding new
|
|
|
|
functionality:
|
2006-09-22 00:22:34 +08:00
|
|
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|
|
|
|
Think about whether what you want to do would be better as a pre- or
|
|
|
|
post-processing step. Many computations are more easily and more
|
2007-02-10 05:37:30 +08:00
|
|
|
quickly done that way. :ulb,l
|
2006-09-22 00:22:34 +08:00
|
|
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|
|
Don't do anything within the timestepping of a run that isn't
|
|
|
|
parallel. E.g. don't accumulate a bunch of data on a single processor
|
|
|
|
and analyze it. You run the risk of seriously degrading the parallel
|
2007-02-10 05:37:30 +08:00
|
|
|
efficiency. :l
|
2006-09-22 00:22:34 +08:00
|
|
|
|
|
|
|
If your new feature reads arguments or writes output, make sure you
|
|
|
|
follow the unit conventions discussed by the "units"_units.html
|
2007-02-10 05:37:30 +08:00
|
|
|
command. :l
|
2006-09-22 00:22:34 +08:00
|
|
|
|
|
|
|
If you add something you think is truly useful and doesn't impact
|
2006-09-26 23:30:56 +08:00
|
|
|
LAMMPS performance when it isn't used, send an email to the
|
2006-09-26 23:43:58 +08:00
|
|
|
"developers"_http://lammps.sandia.gov/authors.html. We might be
|
2011-08-26 00:17:31 +08:00
|
|
|
interested in adding it to the LAMMPS distribution. See further
|
2011-12-09 08:44:47 +08:00
|
|
|
details on this at the bottom of this page. :l,ule
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
:line
|
2006-09-22 00:22:34 +08:00
|
|
|
:line
|
|
|
|
|
2011-08-26 01:01:01 +08:00
|
|
|
10.1 Atom styles :link(mod_1),h4
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2013-07-26 04:59:36 +08:00
|
|
|
Classes that define an "atom style"_atom_style.html are derived from
|
|
|
|
the AtomVec class and managed by the Atom class. The atom style
|
|
|
|
determines what attributes are associated with an atom. A new atom
|
|
|
|
style can be created if one of the existing atom styles does not
|
|
|
|
define all the attributes you need to store and communicate with
|
|
|
|
atoms.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Atom_vec_atomic.cpp is a simple example of an atom style.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Here is a brief description of methods you define in your new derived
|
2011-10-13 21:31:47 +08:00
|
|
|
class. See atom_vec.h for details.
|
|
|
|
|
|
|
|
init: one time setup (optional)
|
|
|
|
grow: re-allocate atom arrays to longer lengths (required)
|
|
|
|
grow_reset: make array pointers in Atom and AtomVec classes consistent (required)
|
|
|
|
copy: copy info for one atom to another atom's array locations (required)
|
|
|
|
pack_comm: store an atom's info in a buffer communicated every timestep (required)
|
|
|
|
pack_comm_vel: add velocity info to communication buffer (required)
|
|
|
|
pack_comm_hybrid: store extra info unique to this atom style (optional)
|
|
|
|
unpack_comm: retrieve an atom's info from the buffer (required)
|
|
|
|
unpack_comm_vel: also retrieve velocity info (required)
|
|
|
|
unpack_comm_hybrid: retreive extra info unique to this atom style (optional)
|
|
|
|
pack_reverse: store an atom's info in a buffer communicating partial forces (required)
|
|
|
|
pack_reverse_hybrid: store extra info unique to this atom style (optional)
|
|
|
|
unpack_reverse: retrieve an atom's info from the buffer (required)
|
|
|
|
unpack_reverse_hybrid: retreive extra info unique to this atom style (optional)
|
|
|
|
pack_border: store an atom's info in a buffer communicated on neighbor re-builds (required)
|
|
|
|
pack_border_vel: add velocity info to buffer (required)
|
|
|
|
pack_border_hybrid: store extra info unique to this atom style (optional)
|
|
|
|
unpack_border: retrieve an atom's info from the buffer (required)
|
|
|
|
unpack_border_vel: also retrieve velocity info (required)
|
|
|
|
unpack_border_hybrid: retreive extra info unique to this atom style (optional)
|
|
|
|
pack_exchange: store all an atom's info to migrate to another processor (required)
|
|
|
|
unpack_exchange: retrieve an atom's info from the buffer (required)
|
|
|
|
size_restart: number of restart quantities associated with proc's atoms (required)
|
|
|
|
pack_restart: pack atom quantities into a buffer (required)
|
|
|
|
unpack_restart: unpack atom quantities from a buffer (required)
|
|
|
|
create_atom: create an individual atom of this style (required)
|
|
|
|
data_atom: parse an atom line from the data file (required)
|
|
|
|
data_atom_hybrid: parse additional atom info unique to this atom style (optional)
|
|
|
|
data_vel: parse one line of velocity information from data file (optional)
|
|
|
|
data_vel_hybrid: parse additional velocity data unique to this atom style (optional)
|
|
|
|
memory_usage: tally memory allocated by atom arrays (required) :tb(s=:)
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
The constructor of the derived class sets values for several variables
|
2009-11-10 02:37:37 +08:00
|
|
|
that you must set when defining a new atom style, which are documented
|
|
|
|
in atom_vec.h. New atom arrays are defined in atom.cpp. Search for
|
|
|
|
the word "customize" and you will find locations you will need to
|
|
|
|
modify.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2013-07-26 04:59:36 +08:00
|
|
|
IMPORTANT NOTE: It is possible to add some attributes, such as a
|
|
|
|
molecule ID, to atom styles that do not have them via the "fix
|
|
|
|
property/atom"_fix_property_atom.html command. This command also
|
|
|
|
allows new custom attributes consisting of extra integer or
|
|
|
|
floating-point values to be added to atoms. See the "fix
|
|
|
|
property/atom"_fix_property_atom.html doc page for examples of cases
|
|
|
|
where this is useful and details on how to initialize, access, and
|
|
|
|
output the custom values.
|
|
|
|
|
|
|
|
New "pair styles"_pair_style.html, "fixes"_fix.html, or
|
|
|
|
"computes"_compute.html can be added to LAMMPS, as discussed below.
|
|
|
|
The code for these classes can use the per-atom properties defined by
|
|
|
|
fix property/atom. The Atom class has a find_custom() method that is
|
|
|
|
useful in this context:
|
|
|
|
|
2013-08-02 22:28:45 +08:00
|
|
|
int index = atom->find_custom(char *name, int &flag); :pre
|
2013-07-26 04:59:36 +08:00
|
|
|
|
|
|
|
The "name" of a custom attribute, as specified in the "fix
|
|
|
|
property/atom"_fix_property_atom.html command, is checked to verify
|
|
|
|
that it exists and its index is returned. The method also sets flag =
|
|
|
|
0/1 depending on whether it is an integer or floating-point attribute.
|
|
|
|
The vector of values associated with the attribute can then be
|
|
|
|
accessed using the returned index as
|
|
|
|
|
2013-08-02 22:28:45 +08:00
|
|
|
int *ivector = atom->ivector\[index\];
|
|
|
|
double *dvector = atom->dvector\[index\]; :pre
|
2013-07-26 04:59:36 +08:00
|
|
|
|
|
|
|
Ivector or dvector are vectors of length Nlocal = # of owned atoms,
|
|
|
|
which store the attributes of individual atoms.
|
|
|
|
|
2006-09-22 00:22:34 +08:00
|
|
|
:line
|
|
|
|
|
2011-08-26 01:01:01 +08:00
|
|
|
10.2 Bond, angle, dihedral, improper potentials :link(mod_2),h4
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Classes that compute molecular interactions are derived from the Bond,
|
|
|
|
Angle, Dihedral, and Improper classes. New styles can be created to
|
|
|
|
add new potentials to LAMMPS.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Bond_harmonic.cpp is the simplest example of a bond style. Ditto for
|
|
|
|
the harmonic forms of the angle, dihedral, and improper style
|
|
|
|
commands.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2011-10-13 21:31:47 +08:00
|
|
|
Here is a brief description of common methods you define in your
|
|
|
|
new derived class. See bond.h, angle.h, dihedral.h, and improper.h
|
|
|
|
for details and specific additional methods.
|
|
|
|
|
|
|
|
init: check if all coefficients are set, calls {init_style} (optional)
|
|
|
|
init_style: check if style specific conditions are met (optional)
|
|
|
|
compute: compute the molecular interactions (required)
|
|
|
|
settings: apply global settings for all types (optional)
|
|
|
|
coeff: set coefficients for one type (required)
|
|
|
|
equilibrium_distance: length of bond, used by SHAKE (required, bond only)
|
|
|
|
equilibrium_angle: opening of angle, used by SHAKE (required, angle only)
|
|
|
|
write & read_restart: writes/reads coeffs to restart files (required)
|
|
|
|
single: force and energy of a single bond or angle (required, bond or angle only)
|
|
|
|
memory_usage: tally memory allocated by the style (optional) :tb(s=:)
|
2006-09-22 00:22:34 +08:00
|
|
|
|
|
|
|
:line
|
|
|
|
|
2011-08-26 01:01:01 +08:00
|
|
|
10.3 Compute styles :link(mod_3),h4
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Classes that compute scalar and vector quantities like temperature
|
|
|
|
and the pressure tensor, as well as classes that compute per-atom
|
|
|
|
quantities like kinetic energy and the centro-symmetry parameter
|
|
|
|
are derived from the Compute class. New styles can be created
|
|
|
|
to add new calculations to LAMMPS.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Compute_temp.cpp is a simple example of computing a scalar
|
|
|
|
temperature. Compute_ke_atom.cpp is a simple example of computing
|
|
|
|
per-atom kinetic energy.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Here is a brief description of methods you define in your new derived
|
|
|
|
class. See compute.h for details.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2011-10-13 21:31:47 +08:00
|
|
|
init: perform one time setup (required)
|
|
|
|
init_list: neighbor list setup, if needed (optional)
|
|
|
|
compute_scalar: compute a scalar quantity (optional)
|
|
|
|
compute_vector: compute a vector of quantities (optional)
|
|
|
|
compute_peratom: compute one or more quantities per atom (optional)
|
|
|
|
compute_local: compute one or more quantities per processor (optional)
|
|
|
|
pack_comm: pack a buffer with items to communicate (optional)
|
|
|
|
unpack_comm: unpack the buffer (optional)
|
|
|
|
pack_reverse: pack a buffer with items to reverse communicate (optional)
|
|
|
|
unpack_reverse: unpack the buffer (optional)
|
|
|
|
remove_bias: remove velocity bias from one atom (optional)
|
|
|
|
remove_bias_all: remove velocity bias from all atoms in group (optional)
|
|
|
|
restore_bias: restore velocity bias for one atom after remove_bias (optional)
|
|
|
|
restore_bias_all: same as before, but for all atoms in group (optional)
|
|
|
|
memory_usage: tally memory usage (optional) :tb(s=:)
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
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|
:line
|
2006-09-22 00:22:34 +08:00
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|
|
|
2011-08-26 01:01:01 +08:00
|
|
|
10.4 Dump styles :link(mod_4),h4
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|
|
10.5 Dump custom output options :link(mod_5),h4
|
2006-09-22 00:22:34 +08:00
|
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|
2007-02-10 05:37:30 +08:00
|
|
|
Classes that dump per-atom info to files are derived from the Dump
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|
|
|
class. To dump new quantities or in a new format, a new derived dump
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|
|
|
class can be added, but it is typically simpler to modify the
|
|
|
|
DumpCustom class contained in the dump_custom.cpp file.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Dump_atom.cpp is a simple example of a derived dump class.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Here is a brief description of methods you define in your new derived
|
|
|
|
class. See dump.h for details.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
write_header: write the header section of a snapshot of atoms
|
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|
|
count: count the number of lines a processor will output
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|
|
pack: pack a proc's output data into a buffer
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|
|
write_data: write a proc's data to a file :tb(s=:)
|
2006-09-22 00:22:34 +08:00
|
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|
|
2007-02-10 05:37:30 +08:00
|
|
|
See the "dump"_dump.html command and its {custom} style for a list of
|
|
|
|
keywords for atom information that can already be dumped by
|
|
|
|
DumpCustom. It includes options to dump per-atom info from Compute
|
|
|
|
classes, so adding a new derived Compute class is one way to calculate
|
|
|
|
new quantities to dump.
|
2006-09-22 00:22:34 +08:00
|
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|
2007-02-10 05:37:30 +08:00
|
|
|
Alternatively, you can add new keywords to the dump custom command.
|
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|
|
Search for the word "customize" in dump_custom.cpp to see the
|
|
|
|
half-dozen or so locations where code will need to be added.
|
2006-09-22 00:22:34 +08:00
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:line
|
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|
|
|
2011-08-26 01:01:01 +08:00
|
|
|
10.6 Fix styles :link(mod_6),h4
|
2006-09-22 00:22:34 +08:00
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|
|
In LAMMPS, a "fix" is any operation that is computed during
|
|
|
|
timestepping that alters some property of the system. Essentially
|
|
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|
everything that happens during a simulation besides force computation,
|
2007-02-10 05:37:30 +08:00
|
|
|
neighbor list construction, and output, is a "fix". This includes
|
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|
|
time integration (update of coordinates and velocities), force
|
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|
|
constraints or boundary conditions (SHAKE or walls), and diagnostics
|
|
|
|
(compute a diffusion coefficient). New styles can be created to add
|
|
|
|
new options to LAMMPS.
|
|
|
|
|
|
|
|
Fix_setforce.cpp is a simple example of setting forces on atoms to
|
|
|
|
prescribed values. There are dozens of fix options already in LAMMPS;
|
|
|
|
choose one as a template that is similar to what you want to
|
|
|
|
implement.
|
|
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|
|
|
|
Here is a brief description of methods you can define in your new
|
|
|
|
derived class. See fix.h for details.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2011-10-13 21:31:47 +08:00
|
|
|
setmask: determines when the fix is called during the timestep (required)
|
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|
init: initialization before a run (optional)
|
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|
setup_pre_exchange: called before atom exchange in setup (optional)
|
|
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|
setup_pre_force: called before force computation in setup (optional)
|
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|
setup: called immediately before the 1st timestep and after forces are computed (optional)
|
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|
min_setup_pre_force: like setup_pre_force, but for minimizations instead of MD runs (optional)
|
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|
min_setup: like setup, but for minimizations instead of MD runs (optional)
|
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|
initial_integrate: called at very beginning of each timestep (optional)
|
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|
pre_exchange: called before atom exchange on re-neighboring steps (optional)
|
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|
pre_neighbor: called before neighbor list build (optional)
|
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|
pre_force: called after pair & molecular forces are computed (optional)
|
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|
post_force: called after pair & molecular forces are computed and communicated (optional)
|
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|
|
final_integrate: called at end of each timestep (optional)
|
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|
|
end_of_step: called at very end of timestep (optional)
|
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|
|
write_restart: dumps fix info to restart file (optional)
|
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|
|
restart: uses info from restart file to re-initialize the fix (optional)
|
|
|
|
grow_arrays: allocate memory for atom-based arrays used by fix (optional)
|
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|
|
copy_arrays: copy atom info when an atom migrates to a new processor (optional)
|
|
|
|
pack_exchange: store atom's data in a buffer (optional)
|
|
|
|
unpack_exchange: retrieve atom's data from a buffer (optional)
|
|
|
|
pack_restart: store atom's data for writing to restart file (optional)
|
|
|
|
unpack_restart: retrieve atom's data from a restart file buffer (optional)
|
|
|
|
size_restart: size of atom's data (optional)
|
|
|
|
maxsize_restart: max size of atom's data (optional)
|
|
|
|
setup_pre_force_respa: same as setup_pre_force, but for rRESPA (optional)
|
|
|
|
initial_integrate_respa: same as initial_integrate, but for rRESPA (optional)
|
|
|
|
post_integrate_respa: called after the first half integration step is done in rRESPA (optional)
|
|
|
|
pre_force_respa: same as pre_force, but for rRESPA (optional)
|
|
|
|
post_force_respa: same as post_force, but for rRESPA (optional)
|
|
|
|
final_integrate_respa: same as final_integrate, but for rRESPA (optional)
|
|
|
|
min_pre_force: called after pair & molecular forces are computed in minimizer (optional)
|
|
|
|
min_post_force: called after pair & molecular forces are computed and communicated in minmizer (optional)
|
|
|
|
min_store: store extra data for linesearch based minimization on a LIFO stack (optional)
|
|
|
|
min_pushstore: push the minimization LIFO stack one element down (optional)
|
|
|
|
min_popstore: pop the minimization LIFO stack one element up (optional)
|
|
|
|
min_clearstore: clear minimization LIFO stack (optional)
|
|
|
|
min_step: reset or move forward on line search minimization (optional)
|
|
|
|
min_dof: report number of degrees of freedom {added} by this fix in minimization (optional)
|
|
|
|
max_alpha: report maximum allowed step size during linesearch minimization (optional)
|
|
|
|
pack_comm: pack a buffer to communicate a per-atom quantity (optional)
|
|
|
|
unpack_comm: unpack a buffer to communicate a per-atom quantity (optional)
|
|
|
|
pack_reverse_comm: pack a buffer to reverse communicate a per-atom quantity (optional)
|
|
|
|
unpack_reverse_comm: unpack a buffer to reverse communicate a per-atom quantity (optional)
|
|
|
|
dof: report number of degrees of freedom {removed} by this fix during MD (optional)
|
|
|
|
compute_scalar: return a global scalar property that the fix computes (optional)
|
|
|
|
compute_vector: return a component of a vector property that the fix computes (optional)
|
|
|
|
compute_array: return a component of an array property that the fix computes (optional)
|
|
|
|
deform: called when the box size is changed (optional)
|
|
|
|
reset_target: called when a change of the target temperature is requested during a run (optional)
|
|
|
|
reset_dt: is called when a change of the time step is requested during a run (optional)
|
|
|
|
modify_param: called when a fix_modify request is executed (optional)
|
|
|
|
memory_usage: report memory used by fix (optional)
|
|
|
|
thermo: compute quantities for thermodynamic output (optional) :tb(s=:)
|
2006-09-22 00:22:34 +08:00
|
|
|
|
|
|
|
Typically, only a small fraction of these methods are defined for a
|
|
|
|
particular fix. Setmask is mandatory, as it determines when the fix
|
|
|
|
will be invoked during the timestep. Fixes that perform time
|
2009-07-01 03:06:26 +08:00
|
|
|
integration ({nve}, {nvt}, {npt}) implement initial_integrate() and
|
|
|
|
final_integrate() to perform velocity Verlet updates. Fixes that
|
|
|
|
constrain forces implement post_force().
|
|
|
|
|
|
|
|
Fixes that perform diagnostics typically implement end_of_step(). For
|
|
|
|
an end_of_step fix, one of your fix arguments must be the variable
|
|
|
|
"nevery" which is used to determine when to call the fix and you must
|
|
|
|
set this variable in the constructor of your fix. By convention, this
|
|
|
|
is the first argument the fix defines (after the ID, group-ID, style).
|
2006-09-22 00:22:34 +08:00
|
|
|
|
|
|
|
If the fix needs to store information for each atom that persists from
|
2007-02-10 05:37:30 +08:00
|
|
|
timestep to timestep, it can manage that memory and migrate the info
|
|
|
|
with the atoms as they move from processors to processor by
|
|
|
|
implementing the grow_arrays, copy_arrays, pack_exchange, and
|
|
|
|
unpack_exchange methods. Similarly, the pack_restart and
|
|
|
|
unpack_restart methods can be implemented to store information about
|
|
|
|
the fix in restart files. If you wish an integrator or force
|
|
|
|
constraint fix to work with rRESPA (see the "run_style"_run_style.html
|
|
|
|
command), the initial_integrate, post_force_integrate, and
|
|
|
|
final_integrate_respa methods can be implemented. The thermo method
|
|
|
|
enables a fix to contribute values to thermodynamic output, as printed
|
2006-09-22 00:22:34 +08:00
|
|
|
quantities and/or to be summed to the potential energy of the system.
|
|
|
|
|
|
|
|
:line
|
|
|
|
|
2011-08-26 01:01:01 +08:00
|
|
|
10.7 Input script commands :link(mod_7),h4
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
New commands can be added to LAMMPS input scripts by adding new
|
2010-03-01 23:52:10 +08:00
|
|
|
classes that have a "command" method. For example, the create_atoms,
|
2007-02-10 05:37:30 +08:00
|
|
|
read_data, velocity, and run commands are all implemented in this
|
|
|
|
fashion. When such a command is encountered in the LAMMPS input
|
|
|
|
script, LAMMPS simply creates a class with the corresponding name,
|
|
|
|
invokes the "command" method of the class, and passes it the arguments
|
|
|
|
from the input script. The command method can perform whatever
|
|
|
|
operations it wishes on LAMMPS data structures.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
The single method your new class must define is as follows:
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
command: operations performed by the new command :tb(s=:)
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Of course, the new class can define other methods and variables as
|
|
|
|
needed.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
|
|
|
:line
|
|
|
|
|
2011-08-26 01:01:01 +08:00
|
|
|
10.8 Kspace computations :link(mod_8),h4
|
2007-02-10 05:37:30 +08:00
|
|
|
|
|
|
|
Classes that compute long-range Coulombic interactions via K-space
|
2008-03-01 09:13:20 +08:00
|
|
|
representations (Ewald, PPPM) are derived from the KSpace class. New
|
2007-02-10 05:37:30 +08:00
|
|
|
styles can be created to add new K-space options to LAMMPS.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Ewald.cpp is an example of computing K-space interactions.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Here is a brief description of methods you define in your new derived
|
|
|
|
class. See kspace.h for details.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
init: initialize the calculation before a run
|
|
|
|
setup: computation before the 1st timestep of a run
|
|
|
|
compute: every-timestep computation
|
|
|
|
memory_usage: tally of memory usage :tb(s=:)
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
:line
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2011-08-26 01:01:01 +08:00
|
|
|
10.9 Minimization styles :link(mod_9),h4
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Classes that perform energy minimization derived from the Min class.
|
|
|
|
New styles can be created to add new minimization algorithms to
|
|
|
|
LAMMPS.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Min_cg.cpp is an example of conjugate gradient minimization.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Here is a brief description of methods you define in your new derived
|
|
|
|
class. See min.h for details.
|
|
|
|
|
|
|
|
init: initialize the minimization before a run
|
|
|
|
run: perform the minimization
|
|
|
|
memory_usage: tally of memory usage :tb(s=:)
|
2006-09-22 00:22:34 +08:00
|
|
|
|
|
|
|
:line
|
|
|
|
|
2011-08-26 01:01:01 +08:00
|
|
|
10.10 Pairwise potentials :link(mod_10),h4
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Classes that compute pairwise interactions are derived from the Pair
|
|
|
|
class. In LAMMPS, pairwise calculation include manybody potentials
|
|
|
|
such as EAM or Tersoff where particles interact without a static bond
|
|
|
|
topology. New styles can be created to add new pair potentials to
|
|
|
|
LAMMPS.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Pair_lj_cut.cpp is a simple example of a Pair class, though it
|
|
|
|
includes some optional methods to enable its use with rRESPA.
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
Here is a brief description of the class methods in pair.h:
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
compute: workhorse routine that computes pairwise interactions
|
|
|
|
settings: reads the input script line with arguments you define
|
|
|
|
coeff: set coefficients for one i,j type pair
|
|
|
|
init_one: perform initialization for one i,j type pair
|
|
|
|
init_style: initialization specific to this pair style
|
|
|
|
write & read_restart: write/read i,j pair coeffs to restart files
|
|
|
|
write & read_restart_settings: write/read global settings to restart files
|
|
|
|
single: force and energy of a single pairwise interaction between 2 atoms
|
|
|
|
compute_inner/middle/outer: versions of compute used by rRESPA :tb(s=:)
|
2006-09-22 00:22:34 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
The inner/middle/outer routines are optional.
|
|
|
|
|
|
|
|
:line
|
|
|
|
|
2011-08-26 01:01:01 +08:00
|
|
|
10.11 Region styles :link(mod_11),h4
|
2007-02-10 05:37:30 +08:00
|
|
|
|
|
|
|
Classes that define geometric regions are derived from the Region
|
|
|
|
class. Regions are used elsewhere in LAMMPS to group atoms, delete
|
|
|
|
atoms to create a void, insert atoms in a specified region, etc. New
|
|
|
|
styles can be created to add new region shapes to LAMMPS.
|
|
|
|
|
|
|
|
Region_sphere.cpp is an example of a spherical region.
|
|
|
|
|
|
|
|
Here is a brief description of methods you define in your new derived
|
|
|
|
class. See region.h for details.
|
|
|
|
|
|
|
|
match: determine whether a point is in the region :tb(s=:)
|
|
|
|
|
|
|
|
:line
|
|
|
|
|
2013-02-01 02:27:42 +08:00
|
|
|
10.11 Body styles :link(mod_12),h4
|
|
|
|
|
|
|
|
Classes that define body particles are derived from the Body class.
|
|
|
|
Body particles can represent complex entities, such as surface meshes
|
|
|
|
of discrete points, collections of sub-particles, deformable objects,
|
|
|
|
etc.
|
|
|
|
|
2013-02-01 03:23:44 +08:00
|
|
|
See "Section_howto 14"_Section_howto.html#howto_14 of the manual for
|
|
|
|
an overview of using body particles and the "body"_body.html doc page
|
|
|
|
for details on the various body styles LAMMPS supports. New styles
|
|
|
|
can be created to add new kinds of body particles to LAMMPS.
|
2013-02-01 02:27:42 +08:00
|
|
|
|
|
|
|
Body_nparticle.cpp is an example of a body particle that is treated as
|
|
|
|
a rigid body containing N sub-particles.
|
|
|
|
|
|
|
|
Here is a brief description of methods you define in your new derived
|
|
|
|
class. See body.h for details.
|
|
|
|
|
|
|
|
data_body: process a line from the Bodies section of a data file
|
|
|
|
noutrow: number of sub-particles output is generated for
|
|
|
|
noutcol: number of values per-sub-particle output is generated for
|
|
|
|
output: output values for the Mth sub-particle
|
|
|
|
pack_comm_body: body attributes to communicate every timestep
|
|
|
|
unpack_comm_body: unpacking of those attributes
|
|
|
|
pack_border_body: body attributes to communicate when reneighboring is done
|
|
|
|
unpack_border_body: unpacking of those attributes :tb(s=:)
|
|
|
|
|
|
|
|
:line
|
|
|
|
|
|
|
|
10.13 Thermodynamic output options :link(mod_13),h4
|
2007-02-10 05:37:30 +08:00
|
|
|
|
|
|
|
There is one class that computes and prints thermodynamic information
|
|
|
|
to the screen and log file; see the file thermo.cpp.
|
|
|
|
|
2011-04-14 05:39:34 +08:00
|
|
|
There are two styles defined in thermo.cpp: "one" and "multi". There
|
|
|
|
is also a flexible "custom" style which allows the user to explicitly
|
|
|
|
list keywords for quantities to print when thermodynamic info is
|
|
|
|
output. See the "thermo_style"_thermo_style.html command for a list
|
|
|
|
of defined quantities.
|
2007-02-10 05:37:30 +08:00
|
|
|
|
|
|
|
The thermo styles (one, multi, etc) are simply lists of keywords.
|
2008-03-01 09:13:20 +08:00
|
|
|
Adding a new style thus only requires defining a new list of keywords.
|
2007-02-10 05:37:30 +08:00
|
|
|
Search for the word "customize" with references to "thermo style" in
|
|
|
|
thermo.cpp to see the two locations where code will need to be added.
|
|
|
|
|
|
|
|
New keywords can also be added to thermo.cpp to compute new quantities
|
|
|
|
for output. Search for the word "customize" with references to
|
|
|
|
"keyword" in thermo.cpp to see the several locations where code will
|
|
|
|
need to be added.
|
|
|
|
|
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|
|
Note that the "thermo_style custom"_thermo.html command already allows
|
|
|
|
for thermo output of quantities calculated by "fixes"_fix.html,
|
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|
|
"computes"_compute.html, and "variables"_variable.html. Thus, it may
|
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|
|
be simpler to compute what you wish via one of those constructs, than
|
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|
by adding a new keyword to the thermo command.
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:line
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|
2013-02-01 02:27:42 +08:00
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10.14 Variable options :link(mod_14),h4
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2007-02-10 05:37:30 +08:00
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There is one class that computes and stores "variable"_variable.html
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information in LAMMPS; see the file variable.cpp. The value
|
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|
associated with a variable can be periodically printed to the screen
|
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|
via the "print"_print.html, "fix print"_fix_print.html, or
|
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"thermo_style custom"_thermo_style.html commands. Variables of style
|
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|
"equal" can compute complex equations that involve the following types
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of arguments:
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|
thermo keywords = ke, vol, atoms, ...
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other variables = v_a, v_myvar, ...
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math functions = div(x,y), mult(x,y), add(x,y), ...
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|
group functions = mass(group), xcm(group,x), ...
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|
atom values = x[123], y[3], vx[34], ...
|
2008-01-18 07:46:30 +08:00
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compute values = c_mytemp[0], c_thermo_press[3], ...
|
2007-02-10 05:37:30 +08:00
|
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|
2008-03-01 09:13:20 +08:00
|
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Adding keywords for the "thermo_style custom"_thermo_style.html command
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2007-02-10 05:37:30 +08:00
|
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|
(which can then be accessed by variables) was discussed
|
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|
"here"_Section_modify.html#thermo on this page.
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|
Adding a new math function of one or two arguments can be done by
|
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|
editing one section of the Variable::evaulate() method. Search for
|
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|
|
the word "customize" to find the appropriate location.
|
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|
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|
|
Adding a new group function can be done by editing one section of the
|
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|
|
Variable::evaulate() method. Search for the word "customize" to find
|
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|
|
the appropriate location. You may need to add a new method to the
|
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|
|
Group class as well (see the group.cpp file).
|
|
|
|
|
|
|
|
Accessing a new atom-based vector can be done by editing one section
|
|
|
|
of the Variable::evaulate() method. Search for the word "customize"
|
|
|
|
to find the appropriate location.
|
|
|
|
|
|
|
|
Adding new "compute styles"_compute.html (whose calculated values can
|
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|
|
then be accessed by variables) was discussed
|
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|
"here"_Section_modify.html#compute on this page.
|
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|
2011-08-26 00:17:31 +08:00
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:line
|
2007-10-04 01:27:50 +08:00
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:line
|
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|
|
2013-02-01 02:27:42 +08:00
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|
|
10.15 Submitting new features for inclusion in LAMMPS :link(mod_15),h4
|
2007-10-04 01:27:50 +08:00
|
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|
We encourage users to submit new features that they add to LAMMPS to
|
|
|
|
"the developers"_http://lammps.sandia.gov/authors.html, especially if
|
2011-08-09 04:57:05 +08:00
|
|
|
you think the features will be of interest to other users. If they
|
|
|
|
are broadly useful we may add them as core files to LAMMPS or as part
|
2011-08-26 00:46:23 +08:00
|
|
|
of a "standard package"_Section_start.html#start_3. Else we will add
|
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|
|
them as a user-contributed package or file. Examples of user packages
|
|
|
|
are in src sub-directories that start with USER. The USER-MISC
|
|
|
|
package is simply a collection of (mostly) unrelated single files,
|
|
|
|
which is the simplest way to have your contribution quickly added to
|
|
|
|
the LAMMPS distribution. You can see a list of the both standard and
|
|
|
|
user packages by typing "make package" in the LAMMPS src directory.
|
2011-08-09 04:57:05 +08:00
|
|
|
|
|
|
|
With user packages and files, all we are really providing (aside from
|
|
|
|
the fame and fortune that accompanies having your name in the source
|
|
|
|
code and on the "Authors page"_http://lammps.sandia.gov/authors.html
|
|
|
|
of the "LAMMPS WWW site"_lws), is a means for you to distribute your
|
|
|
|
work to the LAMMPS user community and a mechanism for others to easily
|
|
|
|
try out your new feature. This may help you find bugs or make contact
|
|
|
|
with new collaborators. Note that you're also implicitly agreeing to
|
2007-10-04 01:27:50 +08:00
|
|
|
support your code which means answer questions, fix bugs, and maintain
|
|
|
|
it if LAMMPS changes.
|
|
|
|
|
|
|
|
The previous sections of this doc page describe how to add new
|
|
|
|
features of various kinds to LAMMPS. Packages are simply collections
|
|
|
|
of one or more new class files which are invoked as a new "style"
|
|
|
|
within a LAMMPS input script. If designed correctly, these additions
|
|
|
|
do not require changes to the main core of LAMMPS; they are simply
|
2011-08-09 04:57:05 +08:00
|
|
|
add-on files. If you think your new feature requires non-trivial
|
|
|
|
changes in core LAMMPS files, you'll need to "communicate with the
|
2007-10-04 01:27:50 +08:00
|
|
|
developers"_http://lammps.sandia.gov/authors.html, since we may or may
|
2011-08-09 04:57:05 +08:00
|
|
|
not want to make those changes. An example of a trivial change is
|
|
|
|
making a parent-class method "virtual" when you derive a new child
|
|
|
|
class from it.
|
2007-10-04 01:27:50 +08:00
|
|
|
|
2011-08-09 04:57:05 +08:00
|
|
|
Here is what you need to do to submit a user package or single file
|
|
|
|
for our consideration. Following these steps will save time for both
|
|
|
|
you and us. See existing package files for examples.
|
2007-10-04 01:27:50 +08:00
|
|
|
|
2011-08-09 04:57:05 +08:00
|
|
|
All source files you provide must compile with the most current
|
|
|
|
version of LAMMPS. :ulb,l
|
2007-10-04 01:27:50 +08:00
|
|
|
|
2011-08-09 04:57:05 +08:00
|
|
|
If your contribution is a single file (actually a *.cpp and *.h file)
|
|
|
|
it can most rapidly be added to the USER-MISC directory. Send us the
|
|
|
|
one-line entry to add to the USER-MISC/README file in that dir, along
|
|
|
|
with the 2 source files. You can do this multiple times if you wish
|
|
|
|
to contribute several individual features. :l
|
2007-10-04 01:27:50 +08:00
|
|
|
|
2011-08-09 04:57:05 +08:00
|
|
|
If your contribution is several related featues, it is probably best
|
|
|
|
to make it a user package directory with a name like USER-FOO. In
|
|
|
|
addition to your new files, the directory should contain a README, and
|
|
|
|
Install.csh file. The README text file should contain your name and
|
|
|
|
contact information and a brief description of what your new package
|
|
|
|
does. The Install.csh file enables LAMMPS to include and exclude your
|
|
|
|
package. See other README and Install.sh files in other USER
|
|
|
|
directories as examples. Send us a tarball of this USER-FOO
|
|
|
|
directory. :l
|
2007-10-04 01:27:50 +08:00
|
|
|
|
|
|
|
Your new source files need to have the LAMMPS copyright, GPL notice,
|
2011-08-09 04:57:05 +08:00
|
|
|
and your name at the top, like other LAMMPS source files. They need
|
|
|
|
to create a class that is inside the LAMMPS namespace. Other than
|
|
|
|
that, your files can do whatever is necessary to implement the new
|
|
|
|
features. They don't have to be written in the same stylistic format
|
|
|
|
and syntax as other LAMMPS files, though that would be nice. :l
|
|
|
|
|
|
|
|
Finally, you must also send a documentation file for each new command
|
|
|
|
or style you are adding to LAMMPS. This will be one file for a
|
|
|
|
single-file feature. For a package, it might be several files. These
|
|
|
|
are simple text files which we will convert to HTML. They must be in
|
|
|
|
the same format as other *.txt files in the lammps/doc directory for
|
|
|
|
similar commands and styles. The "Restrictions" section of the doc
|
|
|
|
page should indicate that your command is only available if LAMMPS is
|
|
|
|
built with the appropriate USER-MISC or USER-FOO package. See other
|
|
|
|
user package doc files for an example of how to do this. The txt2html
|
|
|
|
tool we use to do the conversion can be downloaded from "this
|
|
|
|
site"_http://www.sandia.gov/~sjplimp/download.html, so you can perform
|
|
|
|
the HTML conversion yourself to proofread your doc page. :l,ule
|
2007-10-04 01:37:29 +08:00
|
|
|
|
2008-03-01 09:13:20 +08:00
|
|
|
Note that the more clear and self-explanatory you make your doc and
|
2007-10-04 01:37:29 +08:00
|
|
|
README files, the more likely it is that users will try out your new
|
|
|
|
feature.
|
2007-10-04 01:27:50 +08:00
|
|
|
|
2007-02-10 05:37:30 +08:00
|
|
|
:line
|
2006-09-22 00:22:34 +08:00
|
|
|
:line
|
|
|
|
|
|
|
|
:link(Foo)
|
|
|
|
[(Foo)] Foo, Morefoo, and Maxfoo, J of Classic Potentials, 75, 345 (1997).
|