correctly spell "through"

This commit is contained in:
Axel Kohlmeyer
2019-01-24 10:28:35 -05:00
parent 4464f62c8f
commit 82905dc62d
38 changed files with 44 additions and 44 deletions

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@ -78,7 +78,7 @@ description of the Python interface to LAMMPS, which wraps the C-style
interface. interface.
See the sample codes in examples/COUPLE/simple for examples of C++ and See the sample codes in examples/COUPLE/simple for examples of C++ and
C and Fortran codes that invoke LAMMPS thru its library interface. C and Fortran codes that invoke LAMMPS through its library interface.
Other examples in the COUPLE directory use coupling ideas discussed on Other examples in the COUPLE directory use coupling ideas discussed on
the "Howto couple"_Howto_couple.html doc page. the "Howto couple"_Howto_couple.html doc page.

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@ -6917,7 +6917,7 @@ types. :dd
{Invalid use of library file() function} :dt {Invalid use of library file() function} :dt
This function is called thru the library interface. This This function is called through the library interface. This
error should not occur. Contact the developers if it does. :dd error should not occur. Contact the developers if it does. :dd
{Invalid value in set command} :dt {Invalid value in set command} :dt

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@ -82,7 +82,7 @@ Monte Carlo client code as the driver.
The lammps_vasp dir shows how to couple LAMMPS as a client code The lammps_vasp dir shows how to couple LAMMPS as a client code
running MD timestepping to VASP acting as a server providing quantum running MD timestepping to VASP acting as a server providing quantum
DFT forces, thru a Python wrapper script on VASP. DFT forces, through a Python wrapper script on VASP.
Here is how to launch a client and server code together for any of the Here is how to launch a client and server code together for any of the
4 modes of message exchange that the "message"_message.html command 4 modes of message exchange that the "message"_message.html command

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@ -50,7 +50,7 @@ In this scenario, the other code can be called as a library, as in
(1), or it could be a stand-alone code, invoked by a system() call (1), or it could be a stand-alone code, invoked by a system() call
made by the command (assuming your parallel machine allows one or more made by the command (assuming your parallel machine allows one or more
processors to start up another program). In the latter case the processors to start up another program). In the latter case the
stand-alone code could communicate with LAMMPS thru files that the stand-alone code could communicate with LAMMPS through files that the
command writes and reads. command writes and reads.
See the "Modify command"_Modify_command.html doc page for info on how See the "Modify command"_Modify_command.html doc page for info on how

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@ -87,7 +87,7 @@ commands to LAMMPS to execute, the same as if they were coming from an
input script. input script.
Via these functions, the calling code can read or generate a series of Via these functions, the calling code can read or generate a series of
LAMMPS commands one or multiple at a time and pass it thru the library LAMMPS commands one or multiple at a time and pass it through the library
interface to setup a problem and then run it in stages. The caller interface to setup a problem and then run it in stages. The caller
can interleave the command function calls with operations it performs, can interleave the command function calls with operations it performs,
calls to extract information from or set information within LAMMPS, or calls to extract information from or set information within LAMMPS, or

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@ -42,7 +42,7 @@ environment manipulations.
Note that to update to a newer version of LAMMPS, you should typically Note that to update to a newer version of LAMMPS, you should typically
uninstall the version you currently have, download a new installer, uninstall the version you currently have, download a new installer,
and go thru the install procedure described above. I.e. the same and go through the install procedure described above. I.e. the same
procedure for installing/updating most Windows programs. You can procedure for installing/updating most Windows programs. You can
install multiple versions of LAMMPS (in different directories), but install multiple versions of LAMMPS (in different directories), but
only the executable for the last-installed package will be found only the executable for the last-installed package will be found

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@ -40,7 +40,7 @@ General features :h4,link(general)
syntax for defining and using variables and formulas syntax for defining and using variables and formulas
syntax for looping over runs and breaking out of loops syntax for looping over runs and breaking out of loops
run one or multiple simulations simultaneously (in parallel) from one script run one or multiple simulations simultaneously (in parallel) from one script
build as library, invoke LAMMPS thru library interface or provided Python wrapper build as library, invoke LAMMPS through library interface or provided Python wrapper
couple with other codes: LAMMPS calls other code, other code calls LAMMPS, umbrella code calls both :ul couple with other codes: LAMMPS calls other code, other code calls LAMMPS, umbrella code calls both :ul
Particle and model types :h4,link(particle) Particle and model types :h4,link(particle)

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@ -15,7 +15,7 @@ functionality for setting up simulations and analyzing their output.
Specifically, LAMMPS was not conceived and designed for: Specifically, LAMMPS was not conceived and designed for:
being run thru a GUI being run through a GUI
building molecular systems, or building molecular topologies building molecular systems, or building molecular topologies
assign force-field coefficients automagically assign force-field coefficients automagically
perform sophisticated analysis of your MD simulation perform sophisticated analysis of your MD simulation

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@ -15,7 +15,7 @@ things that are possible when Python wraps LAMMPS. If you create your
own scripts, send them to us and we can include them in the LAMMPS own scripts, send them to us and we can include them in the LAMMPS
distribution. distribution.
trivial.py, read/run a LAMMPS input script thru Python, trivial.py, read/run a LAMMPS input script through Python,
demo.py, invoke various LAMMPS library interface routines, demo.py, invoke various LAMMPS library interface routines,
simple.py, run in parallel, similar to examples/COUPLE/simple/simple.cpp, simple.py, run in parallel, similar to examples/COUPLE/simple/simple.cpp,
split.py, same as simple.py but running in parallel on a subset of procs, split.py, same as simple.py but running in parallel on a subset of procs,

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@ -31,7 +31,7 @@ language is, and that it can be run interactively, enabling rapid
development and debugging. If you use it to mostly invoke costly development and debugging. If you use it to mostly invoke costly
operations within LAMMPS, such as running a simulation for a operations within LAMMPS, such as running a simulation for a
reasonable number of timesteps, then the overhead cost of invoking reasonable number of timesteps, then the overhead cost of invoking
LAMMPS thru Python will be negligible. LAMMPS through Python will be negligible.
The Python wrapper for LAMMPS uses the "ctypes" package in Python, The Python wrapper for LAMMPS uses the "ctypes" package in Python,
which auto-generates the interface code needed between Python and a which auto-generates the interface code needed between Python and a

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@ -32,7 +32,7 @@ first importing from the lammps.py file:
>>> from ctypes import CDLL >>> from ctypes import CDLL
>>> CDLL("liblammps.so") :pre >>> CDLL("liblammps.so") :pre
If an error occurs, carefully go thru the steps on the If an error occurs, carefully go through the steps on the
"Build_basics"_Build_basics.html doc page about building a shared "Build_basics"_Build_basics.html doc page about building a shared
library and the "Python_install"_Python_install.html doc page about library and the "Python_install"_Python_install.html doc page about
insuring Python can find the necessary two files it needs. insuring Python can find the necessary two files it needs.

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@ -37,7 +37,7 @@ they can be used to measure properties of a system.
This compute calculates the 3 components of the angular momentum This compute calculates the 3 components of the angular momentum
vector for each chunk, due to the velocity/momentum of the individual vector for each chunk, due to the velocity/momentum of the individual
atoms in the chunk around the center-of-mass of the chunk. The atoms in the chunk around the center-of-mass of the chunk. The
calculation includes all effects due to atoms passing thru periodic calculation includes all effects due to atoms passing through periodic
boundaries. boundaries.
Note that only atoms in the specified group contribute to the Note that only atoms in the specified group contribute to the

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@ -22,7 +22,7 @@ compute 1 all com :pre
[Description:] [Description:]
Define a computation that calculates the center-of-mass of the group Define a computation that calculates the center-of-mass of the group
of atoms, including all effects due to atoms passing thru periodic of atoms, including all effects due to atoms passing through periodic
boundaries. boundaries.
A vector of three quantities is calculated by this compute, which A vector of three quantities is calculated by this compute, which

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@ -35,7 +35,7 @@ doc pages for details of how chunks can be defined and examples of how
they can be used to measure properties of a system. they can be used to measure properties of a system.
This compute calculates the x,y,z coordinates of the center-of-mass This compute calculates the x,y,z coordinates of the center-of-mass
for each chunk, which includes all effects due to atoms passing thru for each chunk, which includes all effects due to atoms passing through
periodic boundaries. periodic boundaries.
Note that only atoms in the specified group contribute to the Note that only atoms in the specified group contribute to the

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@ -38,7 +38,7 @@ they can be used to measure properties of a system.
This compute calculates the x,y,z coordinates of the dipole vector This compute calculates the x,y,z coordinates of the dipole vector
and the total dipole moment for each chunk, which includes all effects and the total dipole moment for each chunk, which includes all effects
due to atoms passing thru periodic boundaries. For chunks with a net due to atoms passing through periodic boundaries. For chunks with a net
charge the resulting dipole is made position independent by subtracting charge the resulting dipole is made position independent by subtracting
the position vector of the center of mass or geometric center times the the position vector of the center of mass or geometric center times the
net charge from the computed dipole vector. net charge from the computed dipole vector.

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@ -29,7 +29,7 @@ compute 1 all displace/atom refresh myVar :pre
Define a computation that calculates the current displacement of each Define a computation that calculates the current displacement of each
atom in the group from its original (reference) coordinates, including atom in the group from its original (reference) coordinates, including
all effects due to atoms passing thru periodic boundaries. all effects due to atoms passing through periodic boundaries.
A vector of four quantities per atom is calculated by this compute. A vector of four quantities per atom is calculated by this compute.
The first 3 elements of the vector are the dx,dy,dz displacements. The first 3 elements of the vector are the dx,dy,dz displacements.

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@ -22,7 +22,7 @@ compute 1 molecule gyration :pre
[Description:] [Description:]
Define a computation that calculates the radius of gyration Rg of the Define a computation that calculates the radius of gyration Rg of the
group of atoms, including all effects due to atoms passing thru group of atoms, including all effects due to atoms passing through
periodic boundaries. periodic boundaries.
Rg is a measure of the size of the group of atoms, and is computed as Rg is a measure of the size of the group of atoms, and is computed as

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@ -40,7 +40,7 @@ doc pages for details of how chunks can be defined and examples of how
they can be used to measure properties of a system. they can be used to measure properties of a system.
This compute calculates the radius of gyration Rg for each chunk, This compute calculates the radius of gyration Rg for each chunk,
which includes all effects due to atoms passing thru periodic which includes all effects due to atoms passing through periodic
boundaries. boundaries.
Rg is a measure of the size of a chunk, and is computed by this Rg is a measure of the size of a chunk, and is computed by this

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@ -36,7 +36,7 @@ they can be used to measure properties of a system.
This compute calculates the 6 components of the symmetric inertia This compute calculates the 6 components of the symmetric inertia
tensor for each chunk, ordered Ixx,Iyy,Izz,Ixy,Iyz,Ixz. The tensor for each chunk, ordered Ixx,Iyy,Izz,Ixy,Iyz,Ixz. The
calculation includes all effects due to atoms passing thru periodic calculation includes all effects due to atoms passing through periodic
boundaries. boundaries.
Note that only atoms in the specified group contribute to the Note that only atoms in the specified group contribute to the

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@ -29,7 +29,7 @@ compute 1 upper msd com yes average yes :pre
Define a computation that calculates the mean-squared displacement Define a computation that calculates the mean-squared displacement
(MSD) of the group of atoms, including all effects due to atoms (MSD) of the group of atoms, including all effects due to atoms
passing thru periodic boundaries. For computation of the non-Gaussian passing through periodic boundaries. For computation of the non-Gaussian
parameter of mean-squared displacement, see the "compute parameter of mean-squared displacement, see the "compute
msd/nongauss"_compute_msd_nongauss.html command. msd/nongauss"_compute_msd_nongauss.html command.

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@ -38,7 +38,7 @@ Four quantities are calculated by this compute for each chunk. The
first 3 quantities are the squared dx,dy,dz displacements of the first 3 quantities are the squared dx,dy,dz displacements of the
center-of-mass. The 4th component is the total squared displacement, center-of-mass. The 4th component is the total squared displacement,
i.e. (dx*dx + dy*dy + dz*dz) of the center-of-mass. These i.e. (dx*dx + dy*dy + dz*dz) of the center-of-mass. These
calculations include all effects due to atoms passing thru periodic calculations include all effects due to atoms passing through periodic
boundaries. boundaries.
Note that only atoms in the specified group contribute to the Note that only atoms in the specified group contribute to the

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@ -28,7 +28,7 @@ compute 1 upper msd/nongauss com yes :pre
Define a computation that calculates the mean-squared displacement Define a computation that calculates the mean-squared displacement
(MSD) and non-Gaussian parameter (NGP) of the group of atoms, (MSD) and non-Gaussian parameter (NGP) of the group of atoms,
including all effects due to atoms passing thru periodic boundaries. including all effects due to atoms passing through periodic boundaries.
A vector of three quantities is calculated by this compute. The first A vector of three quantities is calculated by this compute. The first
element of the vector is the total squared dx,dy,dz displacements element of the vector is the total squared dx,dy,dz displacements

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@ -38,7 +38,7 @@ This compute calculates the 3 components of the angular velocity
vector for each chunk, via the formula L = Iw where L is the angular vector for each chunk, via the formula L = Iw where L is the angular
momentum vector of the chunk, I is its moment of inertia tensor, and w momentum vector of the chunk, I is its moment of inertia tensor, and w
is omega = angular velocity of the chunk. The calculation includes is omega = angular velocity of the chunk. The calculation includes
all effects due to atoms passing thru periodic boundaries. all effects due to atoms passing through periodic boundaries.
Note that only atoms in the specified group contribute to the Note that only atoms in the specified group contribute to the
calculation. The "compute chunk/atom"_compute_chunk_atom.html command calculation. The "compute chunk/atom"_compute_chunk_atom.html command

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@ -107,7 +107,7 @@ mass (COM) of the body. The {x}, {y}, {z} attributes write the COM
"unscaled", in the appropriate distance "units"_units.html (Angstroms, "unscaled", in the appropriate distance "units"_units.html (Angstroms,
sigma, etc). Use {xu}, {yu}, {zu} if you want the COM "unwrapped" by sigma, etc). Use {xu}, {yu}, {zu} if you want the COM "unwrapped" by
the image flags for each body. Unwrapped means that if the body the image flags for each body. Unwrapped means that if the body
COM has passed thru a periodic boundary one or more times, the value COM has passed through a periodic boundary one or more times, the value
is generated what the COM coordinate would be if it had not been is generated what the COM coordinate would be if it had not been
wrapped back into the periodic box. wrapped back into the periodic box.

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@ -37,7 +37,7 @@ they can be used to measure properties of a system.
This compute calculates the 3 components of the torque vector for eqch This compute calculates the 3 components of the torque vector for eqch
chunk, due to the forces on the individual atoms in the chunk around chunk, due to the forces on the individual atoms in the chunk around
the center-of-mass of the chunk. The calculation includes all effects the center-of-mass of the chunk. The calculation includes all effects
due to atoms passing thru periodic boundaries. due to atoms passing through periodic boundaries.
Note that only atoms in the specified group contribute to the Note that only atoms in the specified group contribute to the
calculation. The "compute chunk/atom"_compute_chunk_atom.html command calculation. The "compute chunk/atom"_compute_chunk_atom.html command

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@ -83,7 +83,7 @@ used in such a way that the displacement of a particular atom is the
same, regardless of how many processors are being used. same, regardless of how many processors are being used.
The {rotate} style rotates each atom in the group by the angle {theta} The {rotate} style rotates each atom in the group by the angle {theta}
around a rotation axis {R} = (Rx,Ry,Rz) that goes thru a point {P} = around a rotation axis {R} = (Rx,Ry,Rz) that goes through a point {P} =
(Px,Py,Pz). The direction of rotation for the atoms around the (Px,Py,Pz). The direction of rotation for the atoms around the
rotation axis is consistent with the right-hand rule: if your rotation axis is consistent with the right-hand rule: if your
right-hand thumb points along {R}, then your fingers wrap around the right-hand thumb points along {R}, then your fingers wrap around the

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@ -312,7 +312,7 @@ so that any machine which supports XDR should be able to read them.
The number of atoms per snapshot cannot change with the {xtc} style. The number of atoms per snapshot cannot change with the {xtc} style.
The {unwrap} option of the "dump_modify"_dump_modify.html command allows The {unwrap} option of the "dump_modify"_dump_modify.html command allows
XTC coordinates to be written "unwrapped" by the image flags for each XTC coordinates to be written "unwrapped" by the image flags for each
atom. Unwrapped means that if the atom has passed thru a periodic atom. Unwrapped means that if the atom has passed through a periodic
boundary one or more times, the value is printed for what the boundary one or more times, the value is printed for what the
coordinate would be if it had not been wrapped back into the periodic coordinate would be if it had not been wrapped back into the periodic
box. Note that these coordinates may thus be far outside the box size box. Note that these coordinates may thus be far outside the box size
@ -534,7 +534,7 @@ on the "Howto triclinic"_Howto_triclinic.html doc page.
Use {xu}, {yu}, {zu} if you want the coordinates "unwrapped" by the Use {xu}, {yu}, {zu} if you want the coordinates "unwrapped" by the
image flags for each atom. Unwrapped means that if the atom has image flags for each atom. Unwrapped means that if the atom has
passed thru a periodic boundary one or more times, the value is passed through a periodic boundary one or more times, the value is
printed for what the coordinate would be if it had not been wrapped printed for what the coordinate would be if it had not been wrapped
back into the periodic box. Note that using {xu}, {yu}, {zu} means back into the periodic box. Note that using {xu}, {yu}, {zu} means
that the coordinate values may be far outside the box bounds printed that the coordinate values may be far outside the box bounds printed

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@ -344,7 +344,7 @@ The {image} keyword applies only to the dump {atom} style. If the
image value is {yes}, 3 flags are appended to each atom's coords which image value is {yes}, 3 flags are appended to each atom's coords which
are the absolute box image of the atom in each dimension. For are the absolute box image of the atom in each dimension. For
example, an x image flag of -2 with a normalized coord of 0.5 means example, an x image flag of -2 with a normalized coord of 0.5 means
the atom is in the center of the box, but has passed thru the box the atom is in the center of the box, but has passed through the box
boundary 2 times and is really 2 box lengths to the left of its boundary 2 times and is really 2 box lengths to the left of its
current coordinate. Note that for dump style {custom} these various current coordinate. Note that for dump style {custom} these various
values can be printed in the dump file by using the appropriate atom values can be printed in the dump file by using the appropriate atom
@ -622,7 +622,7 @@ threshold criterion is met. Otherwise it is not met.
The {unwrap} keyword only applies to the dump {dcd} and {xtc} styles. The {unwrap} keyword only applies to the dump {dcd} and {xtc} styles.
If set to {yes}, coordinates will be written "unwrapped" by the image If set to {yes}, coordinates will be written "unwrapped" by the image
flags for each atom. Unwrapped means that if the atom has passed thru flags for each atom. Unwrapped means that if the atom has passed through
a periodic boundary one or more times, the value is printed for what a periodic boundary one or more times, the value is printed for what
the coordinate would be if it had not been wrapped back into the the coordinate would be if it had not been wrapped back into the
periodic box. Note that these coordinates may thus be far outside the periodic box. Note that these coordinates may thus be far outside the

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@ -241,7 +241,7 @@ first bin and values > {hi} are counted in the last bin. If {beyond}
is set to {extend} then two extra bins are created, so that there are is set to {extend} then two extra bins are created, so that there are
Nbins+2 total bins. Values < {lo} are counted in the first bin and Nbins+2 total bins. Values < {lo} are counted in the first bin and
values > {hi} are counted in the last bin (Nbins+1). Values between values > {hi} are counted in the last bin (Nbins+1). Values between
{lo} and {hi} (inclusive) are counted in bins 2 thru Nbins+1. The {lo} and {hi} (inclusive) are counted in bins 2 through Nbins+1. The
"coordinate" stored and printed for these two extra bins is {lo} and "coordinate" stored and printed for these two extra bins is {lo} and
{hi}. {hi}.

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@ -56,7 +56,7 @@ by other fixes (e.g. "fix meso"_fix_meso.html, "fix
meso/stationary"_fix_meso_stationary.html), since that will change their meso/stationary"_fix_meso_stationary.html), since that will change their
positions and velocities twice. positions and velocities twice.
NOTE: As particles move due to this fix, they will pass thru periodic NOTE: As particles move due to this fix, they will pass through periodic
boundaries and be remapped to the other side of the simulation box, boundaries and be remapped to the other side of the simulation box,
just as they would during normal time integration (e.g. via the "fix just as they would during normal time integration (e.g. via the "fix
meso"_fix_meso.html command). It is up to you to decide whether periodic meso"_fix_meso.html command). It is up to you to decide whether periodic
@ -126,7 +126,7 @@ variable v equal v_omega*($A-cwiggle(0.0,$A,$T))
fix 1 boundary move variable v_x NULL NULL v_v NULL NULL :pre fix 1 boundary move variable v_x NULL NULL v_v NULL NULL :pre
The {rotate} style rotates particles around a rotation axis {R} = The {rotate} style rotates particles around a rotation axis {R} =
(Rx,Ry,Rz) that goes thru a point {P} = (Px,Py,Pz). The {period} of (Rx,Ry,Rz) that goes through a point {P} = (Px,Py,Pz). The {period} of
the rotation is also specified. The direction of rotation for the the rotation is also specified. The direction of rotation for the
particles around the rotation axis is consistent with the right-hand particles around the rotation axis is consistent with the right-hand
rule: if your right-hand thumb points along {R}, then your fingers wrap rule: if your right-hand thumb points along {R}, then your fingers wrap

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@ -51,7 +51,7 @@ integrated by other fixes (e.g. "fix nve"_fix_nve.html, "fix
nvt"_fix_nh.html), since that will change their positions and nvt"_fix_nh.html), since that will change their positions and
velocities twice. velocities twice.
NOTE: As atoms move due to this fix, they will pass thru periodic NOTE: As atoms move due to this fix, they will pass through periodic
boundaries and be remapped to the other side of the simulation box, boundaries and be remapped to the other side of the simulation box,
just as they would during normal time integration (e.g. via the "fix just as they would during normal time integration (e.g. via the "fix
nve"_fix_nve.html command). It is up to you to decide whether nve"_fix_nve.html command). It is up to you to decide whether
@ -121,7 +121,7 @@ variable v equal v_omega*($A-cwiggle(0.0,$A,$T))
fix 1 boundary move variable v_x NULL NULL v_v NULL NULL :pre fix 1 boundary move variable v_x NULL NULL v_v NULL NULL :pre
The {rotate} style rotates atoms around a rotation axis {R} = The {rotate} style rotates atoms around a rotation axis {R} =
(Rx,Ry,Rz) that goes thru a point {P} = (Px,Py,Pz). The {period} of (Rx,Ry,Rz) that goes through a point {P} = (Px,Py,Pz). The {period} of
the rotation is also specified. The direction of rotation for the the rotation is also specified. The direction of rotation for the
atoms around the rotation axis is consistent with the right-hand rule: atoms around the rotation axis is consistent with the right-hand rule:
if your right-hand thumb points along {R}, then your fingers wrap if your right-hand thumb points along {R}, then your fingers wrap

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@ -117,7 +117,7 @@ Lamda cannot be smaller than 0.6 * hgrid, else an error is generated
SRD particles are bounded by Vmax, which is set so that an SRD SRD particles are bounded by Vmax, which is set so that an SRD
particle will not advect further than Dmax = 4*lamda in dt_SRD. This particle will not advect further than Dmax = 4*lamda in dt_SRD. This
means that roughly speaking, Dmax should not be larger than a big means that roughly speaking, Dmax should not be larger than a big
particle diameter, else SRDs may pass thru big particles without particle diameter, else SRDs may pass through big particles without
colliding. A warning is generated if this is the case. colliding. A warning is generated if this is the case.
Collisions between SRD particles and big particles or walls are Collisions between SRD particles and big particles or walls are

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@ -41,7 +41,7 @@ fix top all wall/reflect zhi v_pressdown :pre
[Description:] [Description:]
Bound the simulation with one or more walls which reflect particles Bound the simulation with one or more walls which reflect particles
in the specified group when they attempt to move thru them. in the specified group when they attempt to move through them.
Reflection means that if an atom moves outside the wall on a timestep Reflection means that if an atom moves outside the wall on a timestep
by a distance delta (e.g. due to "fix nve"_fix_nve.html), then it is by a distance delta (e.g. due to "fix nve"_fix_nve.html), then it is

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@ -107,7 +107,7 @@ print "ALL DONE" :pre
Here is an example of a double loop which uses the if and Here is an example of a double loop which uses the if and
"jump"_jump.html commands to break out of the inner loop when a "jump"_jump.html commands to break out of the inner loop when a
condition is met, then continues iterating thru the outer loop. condition is met, then continues iterating through the outer loop.
label loopa label loopa
variable a loop 5 variable a loop 5

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@ -100,7 +100,7 @@ print "ALL DONE" :pre
Here is an example of a double loop which uses the if and Here is an example of a double loop which uses the if and
"jump"_jump.html commands to break out of the inner loop when a "jump"_jump.html commands to break out of the inner loop when a
condition is met, then continues iterating thru the outer loop. condition is met, then continues iterating through the outer loop.
label loopa label loopa
variable a loop 5 variable a loop 5

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@ -82,12 +82,12 @@ coordinates:
where the first term is the sum of all non-bonded "pairwise where the first term is the sum of all non-bonded "pairwise
interactions"_pair_style.html including "long-range Coulombic interactions"_pair_style.html including "long-range Coulombic
interactions"_kspace_style.html, the 2nd thru 5th terms are interactions"_kspace_style.html, the 2nd through 5th terms are
"bond"_bond_style.html, "angle"_angle_style.html, "bond"_bond_style.html, "angle"_angle_style.html,
"dihedral"_dihedral_style.html, and "improper"_improper_style.html "dihedral"_dihedral_style.html, and "improper"_improper_style.html
interactions respectively, and the last term is energy due to interactions respectively, and the last term is energy due to
"fixes"_fix.html which can act as constraints or apply force to atoms, "fixes"_fix.html which can act as constraints or apply force to atoms,
such as thru interaction with a wall. See the discussion below about such as through interaction with a wall. See the discussion below about
how fix commands affect minimization. how fix commands affect minimization.
The starting point for the minimization is the current configuration The starting point for the minimization is the current configuration

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@ -79,7 +79,7 @@ and after such a LAMMPS run.
Here is an example of running a series of simulations using the next Here is an example of running a series of simulations using the next
command with an {index}-style variable. If this input script is named command with an {index}-style variable. If this input script is named
in.polymer, 8 simulations would be run using data files from in.polymer, 8 simulations would be run using data files from
directories run1 thru run8. directories run1 through run8.
variable d index run1 run2 run3 run4 run5 run6 run7 run8 variable d index run1 run2 run3 run4 run5 run6 run7 run8
shell cd $d shell cd $d
@ -114,7 +114,7 @@ jump in.script :pre
Here is an example of a double loop which uses the "if"_if.html and Here is an example of a double loop which uses the "if"_if.html and
"jump"_jump.html commands to break out of the inner loop when a "jump"_jump.html commands to break out of the inner loop when a
condition is met, then continues iterating thru the outer loop. condition is met, then continues iterating through the outer loop.
label loopa label loopa
variable a loop 5 variable a loop 5

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@ -298,7 +298,7 @@ variable dysame equal 5*sin(2*PI*elaplong*dt/100)
region 2 sphere 10.0 10.0 0.0 5 move NULL v_dy NULL :pre region 2 sphere 10.0 10.0 0.0 5 move NULL v_dy NULL :pre
The {rotate} keyword rotates the region around a rotation axis {R} = The {rotate} keyword rotates the region around a rotation axis {R} =
(Rx,Ry,Rz) that goes thru a point {P} = (Px,Py,Pz). The rotation (Rx,Ry,Rz) that goes through a point {P} = (Px,Py,Pz). The rotation
angle is calculated, presumably as a function of time, by a variable angle is calculated, presumably as a function of time, by a variable
specified as v_theta, where theta is the variable name. The variable specified as v_theta, where theta is the variable name. The variable
should generate its result in radians. The direction of rotation for should generate its result in radians. The direction of rotation for