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Merge branch 'kim-simulator-models' of github.com:ellio167/lammps into kim-simulator-models

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#	doc/src/kim_commands.txt
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2019-06-23 13:11:56 -04:00
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@ -12,15 +12,15 @@ kim_commands :h3
kim_init model user_units unitarg
kim_interactions typeargs
kim_query variable query_function web_query_flags :pre
kim_query variable query_function queryargs :pre
model = designation of the KIM interatomic model (the KIM ID for models archived in OpenKIM)
user_units = the LAMMPS "units"_units.html style assumed in the user input script
model = name of the KIM interatomic model (the KIM ID for models archived in OpenKIM)
user_units = the LAMMPS "units"_units.html style assumed in the LAMMPS input script
unitarg = {unit_conversion_mode} (optional)
typeargs = atom type to species mapping (one entry per atom type)
variable = name of a (string style) variable where the result of the query is stored
query_function = name of the OpenKIM web API query function to be used
web_query_flags = a series of keyword=value pairs that represent the web query; supported keywords depend on query function :ul
queryargs = a series of {keyword=value} pairs that represent the web query; supported keywords depend on the query function :ul
[Examples:]
@ -30,15 +30,20 @@ kim_interactions Si
kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 metal unit_conversion_mode
kim_interactions C H O
kim_query latconst get_test_result test=TE_156715955670 model=MO_800509458712 &
prop=structure-cubic-crystal-npt species=\["Al"\] keys=\["a"\] units=\["angstrom"\] :pre
kim_query a0 get_lattice_constant_fcc units=\["angstrom"\] :pre
[Description:]
The "Open Knowledgebase for Interatomic Models (OpenKIM)"_https://openkim.org
archives interatomic models (IMs) (potentials and force fields) in a format
that can be directly used with LAMMPS using the commands documented on this
page.
The set of {kim_commands} provide a high-level wrapper around the
"Open Knowledgebase of Interatomic Models (OpenKIM)"_https://openkim.org
repository of interatomic models (IMs) (potentials and force fields),
so that they can be used by LAMMPS scripts. These commands do not implement
any computations directly, but rather generate LAMMPS input commands based
on the information retrieved from the OpenKIM repository to initialize and
activate OpenKIM IMs and query their predictions for use in the LAMMPS script.
All LAMMPS input commands executed by {kim_commands} are echoed to the
LAMMPS log file.
Benefits of Using OpenKIM IMs :h4
@ -57,10 +62,11 @@ OpenKIM is a member organization of "DataCite"_https://datacite.org/ and issues
Convenience :h5
IMs in OpenKIM are distributed in binary form along with LAMMPS and can be used in a LAMMPS input script simply by providing their KIM ID in the {kim_init} command documented on this page. (For more on using KIM with LAMMPS, see the KIM section of the "Packages details"_Packages_details.html doc page.)
IMs in OpenKIM are distributed in binary form along with LAMMPS and can be used in a LAMMPS input script simply by providing their KIM ID in the {kim_init} command documented on this page.
The {kim_query} web query tool provides the ability to use the predictions of IMs for supported material properties (computed via "KIM Tests"https://openkim.org/getting-started/kim-tests/) as part of a LAMMPS input script setup and analysis.
Support is provided for unit conversion between the "units"_units.html system used in the LAMMPS input script and the OpenKIM IM. This makes it possible to use a single input script with IMs using different units without change and minimizes the likelihood of errors due to incompatible units. :ul
Support is provided for unit conversion between the "unit style"_units.html used in the LAMMPS input script and the units required by the OpenKIM IM. This makes it possible to use a single input script with IMs using different units without change and minimizes the likelihood of errors due to incompatible units. :ul
:link(IM_types)
Types of KIM IMs :h4
There are two types of IMs archived in OpenKIM:
@ -79,46 +85,59 @@ and supported species, separated by two underscores from the KIM ID itself,
which begins with an IM code
({MO} for a KIM Model, and {SM} for a KIM Simulator Model)
followed by a unique 12-digit code and a 3-digit version identifier.
By convention SM prefixes begin with {SM} to readily identify them.
By convention SM prefixes begin with {Sim_} to readily identify them.
SW_StillingerWeber_1985_Si__MO_405512056662_005
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 :pre
NOTE: It is also possible to locally install IMs not archived in OpenKIM,
in which case their designation does not have to conform to the KIM ID format.
in which case their names do not have to conform to the KIM ID format.
Using OpenKIM IMs with LAMMPS :h4
Two commands are employed when using OpenKIM IMs, one to select the
IM and perform necessary initialization ({kim_init}), and the second
to set up the IM for use by executing any necessary LAMMPS commands
({kim_interactions}).
({kim_interactions}). Both are required.
OpenKIM IM Initialization :h5
OpenKIM IM Initialization ({kim_init}) :h5
The kim_init command must be located at the top of the input script
before any other commands. Input scripts containing a kim_init command
should {not} include a "units"_units.html command or an
"atom_style"_atom_style.html command. These are set by the kim_init
command based on its arguments.
The {kim_init} mode command must be issued [before]
the simulation box is created (normally at the top of the file).
This command sets the OpenKIM IM that will be used and may issue
additional commands changing LAMMPS default settings that are required
for using the selected IM (such as "units"_units.html or
"atom_style"_atom_style.html). If needed, those settings can be overridden,
however, typically a script containing a {kim_init} command
would not include {units} and {atom_style} commands.
The required arguments of kim_init are the {model} designation of the
The required arguments of {kim_init} are the {model} name of the
IM to be used in the simulation (for an IM archived in OpenKIM this is
its "extended KIM ID"_https://openkim.org/about-kim-ids/), and
the {user_units}, which are the LAMMPS "units"_units.html system used
in the input script. (Any numerical values in the input script and values
read in from files are expected to be in the {user_units} system.)
the {user_units}, which are the LAMMPS "units style"_units.html used
in the input script. (Any dimensioned numerical values in the input
script and values read in from files are expected to be in the
{user_units} system.)
Based on the selected model kim_init may modify "atom_style"_atom_style.html.
The selected IM can be either a "KIM Model or a KIM SM"_#IM_types.
For a KIM SM, the {kim_init} command verifies that the SM is designed
to work with LAMMPS (and not another simulation code).
In addition, the version strings for the LAMMPS version used for defining
the SM and the LAMMPS version being currently run are
printed, to help diagnose any incompatible changes to input script or
command syntax between the two LAMMPS versions.
Based on the selected model {kim_init} may modify the
"atom_style"_atom_style.html.
Some SMs have requirements for this variable. If this is the case, then
atom_style will be set to the required style. Otherwise, the value is left
unchanged (which in the absence of an atom_style command in the input script
is the default LAMMPS value).
{atom_style} will be set to the required style. Otherwise, the value is left
unchanged (which in the absence of an {atom_style} command in the input script
is the "default atom_style value"_atom_style.html).
Regarding units, the kim_init command behaves in different ways depending
on whether or not "unit conversion mode" is activated as indicated by the
Regarding units, the {kim_init} command behaves in different ways depending
on whether or not {unit conversion mode} is activated as indicated by the
optional {unitarg} argument.
If unit conversion mode is {not} active, then {user_units} must
If unit conversion mode is [not] active, then {user_units} must
either match the required units of the IM or the IM must be able
to adjust its units to match. (The latter is only possible with some KIM Models;
SMs can never adjust their units.) If a match is possible, the LAMMPS
@ -130,7 +149,8 @@ If unit conversion mode {is} active, then the LAMMPS "units"_units.html
command is called to set the units to the IM's required or preferred units.
Conversion factors between the IM's units and the {user_units} are
defined for all "physical quantities"_units.html (mass, distance, etc.).
These factors are stored as internal "variables"_variable.html with
(Note that converting to or from the "lj" unit style is not supported.)
These factors are stored as "internal style variables"_variable.html with
standard names:
_u_mass
@ -169,11 +189,11 @@ variable Ec_in_J equal (pe/count(all))/$\{_u_energy\}
print "Cohesive Energy = $\{Ec_in_J\} J" :pre
Note the multiplication by $\{_u_distance\} and $\{_u_mass\} to convert
from SI units (specified in the kim_init command) to whatever units the
from SI units (specified in the {kim_init} command) to whatever units the
IM uses (metal in this case), and the division by $\{_u_energy\}
to convert from the IM's energy units to SI units (Joule). This script
will work correctly for any IM for Al (KIM Model or SM) selected by the
kim_init command.
{kim_init} command.
Care must be taken to apply unit conversion to dimensional variables read in
from a file. For example if a configuration of atoms is read in from a
@ -186,31 +206,48 @@ NOTE: Unit conversion will only work if the conversion factors are placed in
all appropriate places in the input script. It is up to the user to do this
correctly.
OpenKIM IM Execution :h5
OpenKIM IM Execution ({kim_interactions}) :h5
The second and final step in using an OpenKIM IM is to execute the
kim_interactions command. This command must be preceded by a kim_init
command and must follow the "create_box"_create_box.html command,
{kim_interactions} command. This command must be preceded by a {kim_init}
command and a "create_box"_create_box.html command,
which defines the number of atom types {N}.
The kim_interactions command has one argument {typeargs}, which contains
a list of {N} chemical species that are mapped to the atom types.
The {kim_interaction} command has one argument {typeargs}. This argument
contains a list of {N} chemical species, which defines a mapping between
atom types in LAMMPS to the available species in the OpenKIM IM.
For example, imagine the OpenKIM IM supports Si and C species.
If the LAMMPS simulation has 4 atom types and you want the first three to be Si,
and the fourth to be C, you would use the following kim_interactions command:
For example, consider an OpenKIM IM that supports Si and C species.
If the LAMMPS simulation has four atom types, where the first three are Si,
and the fourth is C, the following {kim_interaction} command would be used:
kim_interactions Si Si Si C
:pre
The kim_interactions command performs all the necessary steps to set up
the OpenKIM IM set in the kim_init command. The specific actions depend
The {kim_interactions} command performs all the necessary steps to set up
the OpenKIM IM selected in the {kim_init} command. The specific actions depend
on whether the IM is a KIM Model or a KIM SM. For a KIM Model,
a "pair_style kim"_pair_kim.html command will be executed followed by
the appropriate pair_coeff command.
a "pair_style kim"_pair_kim.html command is executed followed by
the appropriate {pair_coeff} command. For example, for the
Ercolessi and Adams (1994) KIM Model for Al set by the following commands:
For a KIM SM, the set of commands defined in the SM specification file
will be executed. For example, consider the ReaxFF SM due to
Strachan et al. (2003) executed by the following commands:
kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
...
... box specification lines skipped
...
kim_interactions Al :pre
the {kim_interactions} command executes the following LAMMPS input commands:
pair_style kim EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005
pair_coeff * * Al :pre
For a KIM SM, the generated input commands may be more complex
and require that LAMMPS is built with the required packages included
for the type of potential being used. The set of commands to be executed
is defined in the SM specification file, which is part of the SM package
on "OpenKIM"_https://openkim.org.
For example, for the Strachan et al. (2003) ReaxFF SM
set by the following commands:
kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
...
@ -218,103 +255,125 @@ kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657
...
kim_interactions C H N O :pre
The kim_interactions command executes the following commands defined for this
SM:
the {kim_interactions} command executes the following LAMMPS input commands:
pair_style reax/c lmp_control safezone 2.0 mincap 100
pair_coeff * * ffield.reax.rdx C H N O
fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq :pre
Note that the files lmp_control, ffield.reax.rdx and param.qeq are specific
to Strachan et al. (2003) ReaxFF parameterization and are archived as part
of the SM package in OpenKIM. Note also that parameters like cutoff radii
and charge tolerances that have an effect on IM predictions are also
included in the SM definition ensuring reproducibility.
Note that the files {lmp_control}, {ffield.reax.rdx} and {param.qeq}
are specific to the Strachan et al. (2003) ReaxFF parameterization
and are archived as part of the SM package in OpenKIM.
Note also that parameters like cutoff radii and charge tolerances,
which have an effect on IM predictions, are also included in the
SM definition ensuring reproducibility.
NOTE: Clearly when using using kim_init and kim_interactions to select
NOTE: When using using {kim_init} and {kim_interactions} to select
and set up an OpenKIM IM, other LAMMPS commands
for the same functions (such as pair_style, pair_coeff, bond_style,
bond_coeff, fixes related to charge equilibration, etc.) should not
appear in the input script.
bond_coeff, fixes related to charge equilibration, etc.) should normally
not appear in the input script.
Using OpenKIM Web Queries in LAMMPS :h4
Using OpenKIM Web Queries in LAMMPS ({kim_query}) :h5
@@@@@@@@@
The {kim_query} command performs a web query to retrieve the predictions
of the IM set by {kim_init} for material properties archived in
"OpenKIM"_https://openkim.org. The {kim_query} command must be preceded
by a {kim_init} command. The result of the query is stored in a
"string style variable"_variable.html, the name of which is given as the first
argument of the {kim_query command}. The second required argument
{query_function} is the name of the query function to be called
(e.g. {get_lattice_constant_fcc}).
All following arguments are parameters handed over to the web query
in the format {keyword=value}. The list of supported keywords and
and the type and format of their values depend on the query function
used.
The kim_style command is a high-level wrapper around the
"Knowledge Base for Interatomic Models (OpenKIM)"_https://openkim.org
repository of interatomic potentials, so that they can be used by
LAMMPS scripts. It does not implement any computations directly, but
rather will generate LAMMPS input commands based on the information
retrieved from the OpenKIM repository. It is able to realize so-called
"KIM Simulator Models", which are OpenKIM repository entries of models
using native features of the simulation engine in use, i.e. LAMMPS
in this case, but it also supports realizing conventional KIM models
implicitly via generating a "pair_style kim"_pair_kim.html command
followed by a suitable "pair_coeff"_pair_coeff.html command.
NOTE: The current list of supported query functions is available on the OpenKIM
webpage at "https://query.openkim.org"_https://query.openkim.org/
The kim_style command has two modes, {init} and {define}, indicated by
the first argument to the kim_style command. An {init} mode command
must be issued [before] the simulation box is created, while the {define}
mode version may only be used [after] the simulation box exists. Both
are required. The {init} mode version sets the model name and may issue
additional commands changing LAMMPS default settings that are required
for using a selected simulator model. If needed, those settings can be
overridden. The second argument to the {kim_style init} command is the
KIM model ID.
The data obtained by {kim_query} commands can be used as part of the setup
or analysis phases of LAMMPS simulations. Some examples are given below.
In both modes, the keywords {unit_variables} and {unit_from} may be
added. They control the values of a set of
"internal style variables"_variable.html that can be used to convert
between different unit styles in LAMMPS. The argument to
each keyword is a LAMMPS unit style or NULL, which means to look up
the unit style from what was set with the "units"_units.html command.
Please note, that KIM simulator models will set their preferred unit style.
By default all conversion variables are set to 1.0. Converting to or
from the "lj" unit style is not supported. The following variables are defined:
[Define a crystal at its equilibrium lattice constant]
_u_length
_u_mass
_u_time :ul
kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
boundary p p p
kim_query a0 get_lattice_constant_fcc units=\["angstrom"\]
lattice fcc $\{a0\}
... :pre
The {kim_query} command retrieves from "OpenKIM"_https://openkim.org
the equilibrium lattice constant predicted by the Ercolessi and Adams (1994)
potential for the face-centered cubic (fcc) structure and places it in
variable {a0}. This variable is then used on the next line to set up the
crystal. By using {kim_query}, the user is saved the trouble and possible
error of tracking this value down, or of having to perform an energy
minimization to find the equilibrium lattice constant.
The {kim_style define} command will issue commands that will realize
the selected model (through generating pair_style and pair_coeff commands,
but also other commands, as required). It has to be issued [after] the
the simulation box is defined. The {kim_style define} command allows a
varying number of additional arguments. Those are used to map the atom
types in LAMMPS to the available species in the KIM model. This is
equivalent to the arguments following "pair_coeff * *" in a
"kim"_pair_kim.html pair style. Thus the commands:
[Define a crystal at finite temperature accounting for thermal expansion]
kim_style init LennardJones_Ar
kim_style define Ar :pre
kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
boundary p p p
kim_query a0 get_lattice_constant_fcc units=\["angstrom"\]
kim_query alpha get_linear_thermal_expansion_fcc
variable DeltaT equal 300
lattice fcc $\{a0\}*$\{alpha\}*$\{DeltaT\}
... :pre
will generate the LAMMPS input commands:
As in the previous example, the equilibrium lattice constant is obtained
for the Ercolessi and Adams (1994) potential. However, in this case the
crystal is scaled to the appropriate lattice constant at 300 K by using
the linear thermal expansion coefficient predicted by the potential.
pair_style kim LennardJones_Ar
pair_coeff * * Ar :pre
[Compute defect formation energy]
kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
...
... Build fcc crystal containing some defect and compute the total energy
... which is stored in the variable {Etot}
...
kim_query Ec get_cohesive_energy_fcc units=\["eV"\]
variable Eform equal $\{Etot\} - count(all)*$\{Ec\}
... :pre
The defect formation energy {Eform} is computed by subtracting from {Etot} the
ideal fcc cohesive energy of the atoms in the system obtained from
"OpenKIM"_https://openkim.org for the Ercolessi and Adams (1994) potential.
Citation of OpenKIM IMs :h4
When publishing results obtained using OpenKIM IMs researchers are requested
to cite the OpenKIM project "(Tadmor)"_#kim-mainpaper and KIM API
"(Elliott)"_#kim-api as well as the specific IM codes used in the simulations.
The citation format for an IM is displayed on its page on
"OpenKIM"_https://openkim.org along with the corresponding BibTex file.
Citing the codes used in the simulation gives credit
to the researchers who developed them and enables open source efforts like
OpenKIM to function.
For simulator models, the generated input commands may be more complex
and require that LAMMPS is built with the required packages included.
The commands generated by the kim_style command, can be copied to the
screen or log file, through the "echo"_echo.html command.
The kim_style command will also validate, that a selected simulator
model was generated for the LAMMPS MD code and not some other software.
In addition, the version strings for LAMMPS version used for defining
the simulator model and the LAMMPS version being currently run are
printed, so that it can be tracked down, if there are any incompatible
changes to input script or command syntax between the two LAMMPS versions.
[Restrictions:]
These commands are part of the KIM package. It is only enabled if
The set of {kim_commands} is part of the KIM package. It is only enabled if
LAMMPS was built with that package. Furthermore, its correct
functioning depends on compiling LAMMPS with all required packages
installed that are required by the commands embedded in any KIM
simulator models used.
SM used.
See the "Build package"_Build_package.html doc page for more info.
[Related commands:]
"pair_style kim"_pair_kim.html, "units"_units.html
:line
:link(kim-mainpaper)
[(Tadmor)] Tadmor, Elliott, Sethna, Miller and Becker, JOM, 63, 17 (2011).
doi: "https://doi.org/10.1007/s11837-011-0102-6"_https://doi.org/10.1007/s11837-011-0102-6
:link(kim-api)
[(Elliott)] Elliott, Tadmor and Bernstein, "https://openkim.org/kim-api"_https://openkim.org/kim-api (2011)
doi: "https://doi.org/10.25950/FF8F563A"_https://doi.org/10.25950/FF8F563A