Second batch of spelling fixes in manual

This commit is contained in:
Richard Berger 2017-03-05 20:03:53 -05:00
parent e261bef7bb
commit 084d831bce
117 changed files with 245 additions and 245 deletions

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@ -689,7 +689,7 @@ coeffs: types
remainder
no other parameters required
used with "create temp" commmand to initialize velocities of atoms
used with "create temp" command to initialize velocities of atoms
by default, the "create temp" command initializes the velocities of all atoms,
this command limits the initialization to a group of atoms
this command is only in force for the next "create temp" command, any
@ -1788,7 +1788,7 @@ if the style is 2, restart information will be written alternately to files
when the minimizer is invoked this command means create a restart file
at the end of the minimization with the filename filename.timestep.min
a restart file stores atom and force-field information in binary form
allows program to restart from where it left off (see "read restart" commmand)
allows program to restart from where it left off (see "read restart" command)
Default = 0
</PRE>

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@ -477,7 +477,7 @@ coeffs: types
remainder
no other parameters required
used with &quot;create temp&quot; commmand to initialize velocities of atoms
used with &quot;create temp&quot; command to initialize velocities of atoms
by default, the &quot;create temp&quot; command initializes the velocities of all atoms,
this command limits the initialization to a group of atoms
this command is only in force for the next &quot;create temp&quot; command, any
@ -1343,7 +1343,7 @@ value of 0 means never create one
program will toggle between 2 filenames as the run progresses
so always have at least one good file even if the program dies in mid-write
restart file stores atom positions and velocities in binary form
allows program to restart from where it left off (see &quot;read restart&quot; commmand)
allows program to restart from where it left off (see &quot;read restart&quot; command)
Default = 0
</PRE>

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@ -361,7 +361,7 @@ Settings:
"timer"_timer.html,
"timestep"_timestep.html
Operations within timestepping (fixes) and diagnositics (computes):
Operations within timestepping (fixes) and diagnostics (computes):
"compute"_compute.html,
"compute_modify"_compute_modify.html,

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@ -992,7 +992,7 @@ file. :dd
LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
factor that partitions the computation between real space and k-space
for Disptersion interactions. :dd
for Dispersion interactions. :dd
{Cannot create an atom map unless atoms have IDs} :dt
@ -2005,7 +2005,7 @@ Self-explanatory. :dd
{Cannot use fix reax/bonds without pair_style reax} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Cannot use fix rigid npt/nph and fix deform on same component of stress tensor} :dt
@ -2131,7 +2131,7 @@ Self-explanatory. :dd
{Cannot use newton pair with born/gpu pair style} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Cannot use newton pair with buck/coul/cut/gpu pair style} :dt
@ -2291,7 +2291,7 @@ Self-explanatory. :dd
{Cannot use newton pair with zbl/gpu pair style} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Cannot use non-zero forces in an energy minimization} :dt
@ -2641,11 +2641,11 @@ uses a pairwise neighbor list. :dd
{Compute chunk/atom bin/cylinder radius is too large for periodic box} :dt
Radius cannot be bigger than 1/2 of a non-axis periodic dimention. :dd
Radius cannot be bigger than 1/2 of a non-axis periodic dimension. :dd
{Compute chunk/atom bin/sphere radius is too large for periodic box} :dt
Radius cannot be bigger than 1/2 of any periodic dimention. :dd
Radius cannot be bigger than 1/2 of any periodic dimension. :dd
{Compute chunk/atom compute array is accessed out-of-range} :dt
@ -2706,15 +2706,15 @@ It will only store IDs if its compress option is enabled. :dd
{Compute chunk/atom stores no coord1 for compute property/chunk} :dt
Only certain binning options for comptue chunk/atom store coordinates. :dd
Only certain binning options for compute chunk/atom store coordinates. :dd
{Compute chunk/atom stores no coord2 for compute property/chunk} :dt
Only certain binning options for comptue chunk/atom store coordinates. :dd
Only certain binning options for compute chunk/atom store coordinates. :dd
{Compute chunk/atom stores no coord3 for compute property/chunk} :dt
Only certain binning options for comptue chunk/atom store coordinates. :dd
Only certain binning options for compute chunk/atom store coordinates. :dd
{Compute chunk/atom variable is not atom-style variable} :dt
@ -2735,11 +2735,11 @@ is used to find clusters. :dd
{Compute cna/atom cutoff is longer than pairwise cutoff} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Compute cna/atom requires a pair style be defined} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Compute com/chunk does not use chunk/atom compute} :dt
@ -2747,7 +2747,7 @@ The style of the specified compute is not chunk/atom. :dd
{Compute contact/atom requires a pair style be defined} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Compute contact/atom requires atom style sphere} :dt
@ -2760,7 +2760,7 @@ since those atoms are not in the neighbor list. :dd
{Compute coord/atom requires a pair style be defined} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Compute damage/atom requires peridynamic potential} :dt
@ -2835,7 +2835,7 @@ Cannot compute order parameter beyond cutoff. :dd
{Compute hexorder/atom requires a pair style be defined} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Compute improper/local used when impropers are not allowed} :dt
@ -2881,11 +2881,11 @@ Cannot compute order parameter beyond cutoff. :dd
{Compute orientorder/atom requires a pair style be defined} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Compute pair must use group all} :dt
Pair styles accumlate energy on all atoms. :dd
Pair styles accumulate energy on all atoms. :dd
{Compute pe must use group all} :dt
@ -2935,7 +2935,7 @@ The style of the specified compute is not chunk/atom. :dd
{Compute property/local cannot use these inputs together} :dt
Only inputs that generate the same number of datums can be used
togther. E.g. bond and angle quantities cannot be mixed. :dd
together. E.g. bond and angle quantities cannot be mixed. :dd
{Compute property/local does not (yet) work with atom_style template} :dt
@ -3638,7 +3638,7 @@ Self-explanatory. :dd
{Cutoffs missing in pair_style buck/long/coul/long} :dt
Self-exlanatory. :dd
Self-explanatory. :dd
{Cutoffs missing in pair_style lj/long/coul/long} :dt
@ -4617,11 +4617,11 @@ An index for the array is out of bounds. :dd
{Fix ave/time compute does not calculate a scalar} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Fix ave/time compute does not calculate a vector} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Fix ave/time compute does not calculate an array} :dt
@ -6171,7 +6171,7 @@ map command will force an atom map to be created. :dd
{Initial temperatures not all set in fix ttm} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Input line quote not followed by whitespace} :dt
@ -6199,7 +6199,7 @@ Eigensolve for rigid body was not sufficiently accurate. :dd
{Insufficient Jacobi rotations for triangle} :dt
The calculation of the intertia tensor of the triangle failed. This
The calculation of the inertia tensor of the triangle failed. This
should not happen if it is a reasonably shaped triangle. :dd
{Insufficient memory on accelerator} :dt
@ -6463,15 +6463,15 @@ Self-explanatory. :dd
{Invalid attribute in dump custom command} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Invalid attribute in dump local command} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Invalid attribute in dump modify command} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Invalid basis setting in create_atoms command} :dt
@ -6737,7 +6737,7 @@ or cause multiple files to be written. :dd
Filenames used with the dump xyz style cannot be binary or cause files
to be written by each processor. :dd
{Invalid dump_modify threshhold operator} :dt
{Invalid dump_modify threshold operator} :dt
Operator keyword used for threshold specification in not recognized. :dd
@ -6751,7 +6751,7 @@ The fix is not recognized. :dd
{Invalid fix ave/time off column} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Invalid fix box/relax command for a 2d simulation} :dt
@ -7313,7 +7313,7 @@ Self-explanatory. Check the input script or data file. :dd
{LJ6 off not supported in pair_style buck/long/coul/long} :dt
Self-exlanatory. :dd
Self-explanatory. :dd
{Label wasn't found in input script} :dt
@ -7526,7 +7526,7 @@ Self-explanatory. :dd
{Molecule template ID for create_atoms does not exist} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Molecule template ID for fix deposit does not exist} :dt
@ -7792,7 +7792,7 @@ Self-explanatory. :dd
{Must use variable energy with fix addforce} :dt
Must define an energy vartiable when applyting a dynamic
Must define an energy variable when applying a dynamic
force during minimization. :dd
{Must use variable energy with fix efield} :dt
@ -8042,7 +8042,7 @@ Self-explanatory. :dd
{Non digit character between brackets in variable} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Non integer # of swaps in temper command} :dt
@ -8663,7 +8663,7 @@ not be invoked by bond_style quartic. :dd
{Pair style does not support compute group/group} :dt
The pair_style does not have a single() function, so it cannot be
invokded by the compute group/group command. :dd
invoked by the compute group/group command. :dd
{Pair style does not support compute pair/local} :dt
@ -8948,11 +8948,11 @@ Self-explanatory. :dd
{Pair yukawa/colloid requires atom style sphere} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Pair yukawa/colloid requires atoms with same type have same radius} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Pair yukawa/colloid/gpu requires atom style sphere} :dt
@ -10025,7 +10025,7 @@ make sense in between runs. :dd
{Threshhold for an atom property that isn't allocated} :dt
A dump threshhold has been requested on a quantity that is
A dump threshold has been requested on a quantity that is
not defined by the atom style used in this simulation. :dd
{Timestep must be >= 0} :dt
@ -10087,7 +10087,7 @@ to a large size. :dd
{Too many atom triplets for pair bop} :dt
The number of three atom groups for angle determinations exceeds the
expected number. Check your atomic structrure to ensure that it is
expected number. Check your atomic structure to ensure that it is
realistic. :dd
{Too many atoms for dump dcd} :dt
@ -10155,7 +10155,7 @@ to a large size. :dd
{Too many timesteps} :dt
The cummulative timesteps must fit in a 64-bit integer. :dd
The cumulative timesteps must fit in a 64-bit integer. :dd
{Too many timesteps for NEB} :dt
@ -10796,7 +10796,7 @@ Self-explanatory. :dd
{Variable name for fix deform does not exist} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Variable name for fix efield does not exist} :dt
@ -11083,7 +11083,7 @@ for a dihedral) and adding a small amount of stretch. :dd
{Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero} :dt
Self-explantory. :dd
Self-explanatory. :dd
{Calling write_dump before a full system init.} :dt
@ -11537,7 +11537,7 @@ neigh_modify exclude command. :dd
If a thermo_style command is used after a thermo_modify command, the
settings changed by the thermo_modify command will be reset to their
default values. This is because the thermo_modify commmand acts on
default values. This is because the thermo_modify command acts on
the currently defined thermo style, and a thermo_style command creates
a new style. :dd
@ -11886,7 +11886,7 @@ Self-explanatory. :dd
{Using largest cutoff for buck/long/coul/long} :dt
Self-exlanatory. :dd
Self-explanatory. :dd
{Using largest cutoff for lj/long/coul/long} :dt

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@ -618,7 +618,7 @@ any of the parameters above, though it becomes a different model in
that mode of usage.
The SPC/E (extended) water model is the same, except
the partial charge assignemnts change:
the partial charge assignments change:
O charge = -0.8476
H charge = 0.4238 :all(b),p
@ -982,10 +982,10 @@ used with non-orthogonal basis vectors to define a lattice that will
tile a triclinic simulation box via the
"create_atoms"_create_atoms.html command.
A second use is to run Parinello-Rahman dyanamics via the "fix
A second use is to run Parinello-Rahman dynamics via the "fix
npt"_fix_nh.html command, which will adjust the xy, xz, yz tilt
factors to compensate for off-diagonal components of the pressure
tensor. The analalog for an "energy minimization"_minimize.html is
tensor. The analog for an "energy minimization"_minimize.html is
the "fix box/relax"_fix_box_relax.html command.
A third use is to shear a bulk solid to study the response of the
@ -1392,7 +1392,7 @@ custom"_dump.html command.
There is also a "dump local"_dump.html format where the user specifies
what local values to output. A pre-defined index keyword can be
specified to enumuerate the local values. Two additional kinds of
specified to enumerate the local values. Two additional kinds of
keywords can also be specified (c_ID, f_ID), where a
"compute"_compute.html or "fix"_fix.html or "variable"_variable.html
provides the values to be output. In each case, the compute or fix
@ -1640,14 +1640,14 @@ nvt/asphere"_fix_nvt_asphere.html thermostat not only translation
velocities but also rotational velocities for spherical and aspherical
particles.
DPD thermostatting alters pairwise interactions in a manner analagous
DPD thermostatting alters pairwise interactions in a manner analogous
to the per-particle thermostatting of "fix
langevin"_fix_langevin.html.
Any of the thermostatting fixes can use temperature computes that
remove bias which has two effects. First, the current calculated
temperature, which is compared to the requested target temperature, is
caluclated with the velocity bias removed. Second, the thermostat
calculated with the velocity bias removed. Second, the thermostat
adjusts only the thermal temperature component of the particle's
velocities, which are the velocities with the bias removed. The
removed bias is then added back to the adjusted velocities. See the
@ -2013,7 +2013,7 @@ a simple Lennard-Jones fluid model. Also, see "this
section"_Section_howto.html#howto_21 of the manual for an analogous
discussion for viscosity.
The thermal conducitivity tensor kappa is a measure of the propensity
The thermal conductivity tensor kappa is a measure of the propensity
of a material to transmit heat energy in a diffusive manner as given
by Fourier's law
@ -2099,7 +2099,7 @@ and grad(Vstream) is the spatial gradient of the velocity of the fluid
moving in another direction, normal to the area through which the
momentum flows. Viscosity thus has units of pressure-time.
The first method is to perform a non-equlibrium MD (NEMD) simulation
The first method is to perform a non-equilibrium MD (NEMD) simulation
by shearing the simulation box via the "fix deform"_fix_deform.html
command, and using the "fix nvt/sllod"_fix_nvt_sllod.html command to
thermostat the fluid via the SLLOD equations of motion.
@ -2125,7 +2125,7 @@ the rNEMD algorithm of Muller-Plathe. Momentum in one dimension is
swapped between atoms in two different layers of the simulation box in
a different dimension. This induces a velocity gradient which can be
monitored with the "fix ave/chunk"_fix_ave_chunk.html command.
The fix tallies the cummulative momentum transfer that it performs.
The fix tallies the cumulative momentum transfer that it performs.
See the "fix viscosity"_fix_viscosity.html command for details.
The fourth method is based on the Green-Kubo (GK) formula which
@ -2353,7 +2353,7 @@ largest cluster or fastest diffusing molecule. :l
Example calculations with chunks :h5
Here are eaxmples using chunk commands to calculate various
Here are examples using chunk commands to calculate various
properties:
(1) Average velocity in each of 1000 2d spatial bins:
@ -2424,7 +2424,7 @@ which both have their up- and downsides.
The first approach is to set desired real-space an kspace accuracies
via the {kspace_modify force/disp/real} and {kspace_modify
force/disp/kspace} commands. Note that the accuracies have to be
specified in force units and are thus dependend on the chosen unit
specified in force units and are thus dependent on the chosen unit
settings. For real units, 0.0001 and 0.002 seem to provide reasonable
accurate and efficient computations for the real-space and kspace
accuracies. 0.002 and 0.05 work well for most systems using lj
@ -2478,7 +2478,7 @@ arithmetic mixing rule substantially increases the computational cost.
The computational overhead can be reduced using the {kspace_modify
mix/disp geom} and {kspace_modify splittol} commands. The first
command simply enforces geometric mixing of the dispersion
coeffiecients in kspace computations. This introduces some error in
coefficients in kspace computations. This introduces some error in
the computations but will also significantly speed-up the
simulations. The second keyword sets the accuracy with which the
dispersion coefficients are approximated using a matrix factorization
@ -2497,7 +2497,7 @@ to specify this command explicitly.
6.25 Polarizable models :link(howto_25),h4
In polarizable force fields the charge distributions in molecules and
materials respond to their electrostatic environements. Polarizable
materials respond to their electrostatic environments. Polarizable
systems can be simulated in LAMMPS using three methods:
the fluctuating charge method, implemented in the "QEQ"_fix_qeq.html
@ -2738,7 +2738,7 @@ the core/shell particles, but only assign a center-of-mass velocity to
the pairs. This can be done by using the {bias} keyword of the
"velocity create"_velocity.html command and assigning the "compute
temp/cs"_compute_temp_cs.html command to the {temp} keyword of the
"velocity"_velocity.html commmand, e.g.
"velocity"_velocity.html command, e.g.
velocity all create 1427 134 bias yes temp CSequ
velocity all scale 1427 temp CSequ :pre

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@ -159,17 +159,17 @@ 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)
unpack_comm_hybrid: retrieve 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)
unpack_reverse_hybrid: retrieve 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)
unpack_border_hybrid: retrieve 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)
@ -517,7 +517,7 @@ class. See region.h for details.
inside: determine whether a point is in the region
surface_interior: determine if a point is within a cutoff distance inside of surc
surface_exterior: determine if a point is within a cutoff distance outside of surf
shape_update : change region shape if set by time-depedent variable :tb(s=:)
shape_update : change region shape if set by time-dependent variable :tb(s=:)
:line
@ -601,16 +601,16 @@ Adding keywords for the "thermo_style custom"_thermo_style.html command
"here"_Section_modify.html#mod_13 on this page.
Adding a new math function of one or two arguments can be done by
editing one section of the Variable::evaulate() method. Search for
editing one section of the Variable::evaluate() method. Search for
the word "customize" to find the appropriate location.
Adding a new group function can be done by editing one section of the
Variable::evaulate() method. Search for the word "customize" to find
Variable::evaluate() method. Search for the word "customize" to find
the appropriate location. You may need to add a new method to the
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"
of the Variable::evaluate() method. Search for the word "customize"
to find the appropriate location.
Adding new "compute styles"_compute.html (whose calculated values can
@ -740,7 +740,7 @@ entry to add to the USER-MISC/README file in that dir, along with the
contribute several individual features. :l
If you want your contribution to be added as a user-contribution and
it is several related featues, it is probably best to make it a user
it is several related features, 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 text file. The README
should contain your name and contact information and a brief

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@ -462,7 +462,7 @@ options you are optimizing for: CPU acceleration via OpenMP, GPU
acceleration, or Intel Xeon Phi. (You can build multiple times to
create LAMMPS executables for different hardware.) It also requires a
C++11 compatible compiler. For GPUs, the NVIDIA "nvcc" compiler is
used, and an appopriate KOKKOS_ARCH setting should be made in your
used, and an appropriate KOKKOS_ARCH setting should be made in your
Makefile.machine for your GPU hardware and NVIDIA software.
The simplest way to do this is to use Makefile.kokkos_cuda or
@ -1848,7 +1848,7 @@ See this doc page to get started:
The persons who created the USER-SMTBQ package are Nicolas Salles,
Emile Maras, Olivier Politano, Robert Tetot, who can be contacted at
these email addreses: lammps@u-bourgogne.fr, nsalles@laas.fr. Contact
these email addresses: lammps@u-bourgogne.fr, nsalles@laas.fr. Contact
them directly if you have any questions.
Examples: examples/USER/smtbq

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@ -662,7 +662,7 @@ or integers (int **) is returned. You need to specify the appropriate
data type via the type argument.
For extract_compute() and extract_fix(), the global, per-atom, or
local data calulated by the compute or fix can be accessed. What is
local data calculated by the compute or fix can be accessed. What is
returned depends on whether the compute or fix calculates a scalar or
vector or array. For a scalar, a single double value is returned. If
the compute or fix calculates a vector or array, a pointer to the

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@ -362,7 +362,7 @@ installed on your platform. If MPI is installed on your system in the
usual place (under /usr/local), you also may not need to specify these
3 variables, assuming /usr/local is in your path. On some large
parallel machines which use "modules" for their compile/link
environements, you may simply need to include the correct module in
environments, you may simply need to include the correct module in
your build environment, before building LAMMPS. Or the parallel
machine may have a vendor-provided MPI which the compiler has no
trouble finding.
@ -430,7 +430,7 @@ use the KISS library described above.
You may also need to set the FFT_INC, FFT_PATH, and FFT_LIB variables,
so the compiler and linker can find the needed FFT header and library
files. Note that on some large parallel machines which use "modules"
for their compile/link environements, you may simply need to include
for their compile/link environments, you may simply need to include
the correct module in your build environment. Or the parallel machine
may have a vendor-provided FFT library which the compiler has no
trouble finding.
@ -450,7 +450,7 @@ you must also manually specify the correct library, namely -lsfftw or
The FFT_INC variable also allows for a -DFFT_SINGLE setting that will
use single-precision FFTs with PPPM, which can speed-up long-range
calulations, particularly in parallel or on GPUs. Fourier transform
calculations, particularly in parallel or on GPUs. Fourier transform
and related PPPM operations are somewhat insensitive to floating point
truncation errors and thus do not always need to be performed in
double precision. Using the -DFFT_SINGLE setting trades off a little
@ -1008,7 +1008,7 @@ Instead, it creates src/MAKE/MINE/Makefile.auto, which you can save or
rename if desired. Likewise it creates an executable named
src/lmp_auto, which you can rename using the -o switch if desired.
The most recently executed Make.py commmand is saved in
The most recently executed Make.py command is saved in
src/Make.py.last. You can use the "-r" switch (for redo) to re-invoke
the last command, or you can save a sequence of one or more Make.py
commands to a file and invoke the file of commands using "-r". You
@ -1064,7 +1064,7 @@ src/MAKE/Makefile.foo and perform the build in the directory
Obj_shared_foo. This is so that each file can be compiled with the
-fPIC flag which is required for inclusion in a shared library. The
build will create the file liblammps_foo.so which another application
can link to dyamically. It will also create a soft link liblammps.so,
can link to dynamically. It will also create a soft link liblammps.so,
which will point to the most recently built shared library. This is
the file the Python wrapper loads by default.

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@ -471,7 +471,7 @@ These tools were written by Aidan Thompson at Sandia.
restart2data tool :h4,link(restart)
NOTE: This tool is now obsolete and is not included in the current
LAMMPS distribution. This is becaues there is now a
LAMMPS distribution. This is because there is now a
"write_data"_write_data.html command, which can create a data file
from within an input script. Running LAMMPS with the "-r"
"command-line switch"_Section_start.html#start_7 as follows:

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@ -428,7 +428,7 @@ to the card. This allows for overlap of MPI communication of forces
with computation on the coprocessor when the "newton"_newton.html
setting is "on". The default is dependent on the style being used,
however, better performance may be achieved by setting this option
explictly.
explicitly.
When using offload with CPU Hyper-Threading disabled, it may help
performance to use fewer MPI tasks and OpenMP threads than available

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@ -234,7 +234,7 @@ provides alternative methods via environment variables for binding
threads to hardware cores. More info on binding threads to cores is
given in "Section 5.3"_Section_accelerate.html#acc_3.
KOKKOS_ARCH=KNC enables compiler switches needed when compling for an
KOKKOS_ARCH=KNC enables compiler switches needed when compiling for an
Intel Phi processor.
KOKKOS_USE_TPLS=librt enables use of a more accurate timer mechanism
@ -272,7 +272,7 @@ coprocessor support you need to insure there are one or more MPI tasks
per coprocessor, and choose the number of coprocessor threads to use
per MPI task (via the "-k" command-line switch discussed below). The
product of MPI tasks * coprocessor threads/task should not exceed the
maximum number of threads the coproprocessor is designed to run,
maximum number of threads the coprocessor is designed to run,
otherwise performance will suffer. This value is 240 for current
generation Xeon Phi(TM) chips, which is 60 physical cores * 4
threads/core. Note that with the KOKKOS package you do not need to
@ -333,7 +333,7 @@ device=CUDA are the same.
You must still use the "-k on" "command-line
switch"_Section_start.html#start_7 to enable the KOKKOS package, and
specify its additional arguments for hardware options appopriate to
specify its additional arguments for hardware options appropriate to
your system, as documented above.
Use the "suffix kk"_suffix.html command, or you can explicitly add a

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@ -115,7 +115,7 @@ particle.
For the {ellipsoid} style, the particles are ellipsoids and each
stores a flag which indicates whether it is a finite-size ellipsoid or
a point particle. If it is an ellipsoid, it also stores a shape
vector with the 3 diamters of the ellipsoid and a quaternion 4-vector
vector with the 3 diameters of the ellipsoid and a quaternion 4-vector
with its orientation.
For the {dipole} style, a point dipole is defined for each point
@ -195,7 +195,7 @@ the {bstyle} argument. Body particles can represent complex entities,
such as surface meshes of discrete points, collections of
sub-particles, deformable objects, etc.
The "body"_body.html doc page descibes the body styles LAMMPS
The "body"_body.html doc page describes the body styles LAMMPS
currently supports, and provides more details as to the kind of body
particles they represent. For all styles, each body particle stores
moments of inertia and a quaternion 4-vector, so that its orientation
@ -280,7 +280,7 @@ The {dpd} style is part of the USER-DPD package for dissipative
particle dynamics (DPD).
The {meso} style is part of the USER-SPH package for smoothed particle
hydrodyanmics (SPH). See "this PDF
hydrodynamics (SPH). See "this PDF
guide"_USER/sph/SPH_LAMMPS_userguide.pdf to using SPH in LAMMPS.
The {wavepacket} style is part of the USER-AWPMD package for the

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@ -12,7 +12,7 @@ balance command :h3
balance thresh style args ... keyword args ... :pre
thresh = imbalance threshhold that must be exceeded to perform a re-balance :ulb,l
thresh = imbalance threshold that must be exceeded to perform a re-balance :ulb,l
one style/arg pair can be used (or multiple for {x},{y},{z}) :l
style = {x} or {y} or {z} or {shift} or {rcb} :l
{x} args = {uniform} or Px-1 numbers between 0 and 1
@ -30,7 +30,7 @@ style = {x} or {y} or {z} or {shift} or {rcb} :l
{shift} args = dimstr Niter stopthresh
dimstr = sequence of letters containing "x" or "y" or "z", each not more than once
Niter = # of times to iterate within each dimension of dimstr sequence
stopthresh = stop balancing when this imbalance threshhold is reached
stopthresh = stop balancing when this imbalance threshold is reached
{rcb} args = none :pre
zero or more keyword/arg pairs may be appended :l
keyword = {weight} or {out} :l
@ -91,7 +91,7 @@ The balancing can be performed with or without per-particle weighting.
With no weighting, the balancing attempts to assign an equal number of
particles to each processor. With weighting, the balancing attempts
to assign an equal aggregate computational weight to each processor,
which typically inducces a diffrent number of atoms assigned to each
which typically inducces a different number of atoms assigned to each
processor. Details on the various weighting options and examples for
how they can be used are "given below"_#weighted_balance.

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@ -289,7 +289,7 @@ the create_box command is encountered in the input script.
The {remap} keyword remaps atom coordinates from the last saved box
size/shape to the current box state. For example, if you stretch the
box in the x dimension or tilt it in the xy plane via the {x} and {xy}
keywords, then the {remap} commmand will dilate or tilt the atoms to
keywords, then the {remap} command will dilate or tilt the atoms to
conform to the new box size/shape, as if the atoms moved with the box
as it deformed.

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@ -235,7 +235,7 @@ section of "this page"_Section_commands.html#cmd_5.
"temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component
"temp/region"_compute_temp_region.html - temperature of a region of atoms
"temp/sphere"_compute_temp_sphere.html - temperature of spherical particles
"ti"_compute_ti.html - thermodyanmic integration free energy values
"ti"_compute_ti.html - thermodynamic integration free energy values
"torque/chunk"_compute_torque_chunk.html - torque applied on each chunk
"vacf"_compute_vacf.html - velocity-autocorrelation function of group of atoms
"vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk

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@ -18,8 +18,8 @@ lattice = {fcc} or {bcc} or N = # of neighbors per atom to include :l
zero or more keyword/value pairs may be appended :l
keyword = {axes} :l
{axes} value = {no} or {yes}
{no} = do not calulate 3 symmetry axes
{yes} = calulate 3 symmetry axes :pre
{no} = do not calculate 3 symmetry axes
{yes} = calculate 3 symmetry axes :pre
:ule
[Examples:]
@ -108,7 +108,7 @@ symmetry axis, followed by the second, and third symmetry axes in
columns 5-7 and 8-10.
The centrosymmetry values are unitless values >= 0.0. Their magnitude
depends on the lattice style due to the number of contibuting neighbor
depends on the lattice style due to the number of contributing neighbor
pairs in the summation in the formula above. And it depends on the
local defects surrounding the central atom, as described above. For
the {axes yes} case, the vector components are also unitless, since

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@ -459,7 +459,7 @@ The original chunk IDs (before renumbering) can be accessed by the
which outputs the original IDs as one of the columns in its global
output array. For example, using the "compute cluster/atom" command
discussed above, the original 5 unique chunk IDs might be atom IDs
(27,4982,58374,857838,1000000). After compresion, these will be
(27,4982,58374,857838,1000000). After compression, these will be
renumbered to (1,2,3,4,5). The original values (27,...,1000000) can
be output to a file by the "fix ave/chunk"_fix_ave_chunk.html command,
or by using the "fix ave/time"_fix_ave_time.html command in
@ -538,7 +538,7 @@ is set to {yes}, an out-of-domain atom will have its chunk ID set to
to the first or last bin in both the radial and axis dimensions. If
{discard} is set to {mixed}, which is the default, the radial
dimension is treated the same as for {discard} = no. But for the axis
dimensinon, it will only have its chunk ID set to the first or last
dimension, it will only have its chunk ID set to the first or last
bin if bins extend to the simulation box boundary in the axis
dimension. This is the case if the {bound} keyword settings are
{lower} and {upper}, which is the default. If the {bound} keyword

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@ -70,7 +70,7 @@ The ID of the previously specified "compute
orientorder/atom"_compute_orientorder/atom command is specified as
{orientorderID}. The compute must invoke its {components} option to
calculate components of the {Ybar_lm} vector for each atoms, as
described in its documenation. Note that orientorder/atom compute
described in its documentation. Note that orientorder/atom compute
defines its own criteria for identifying neighboring atoms. If the
scalar product ({Ybar_lm(i)},{Ybar_lm(j)}), calculated by the
orientorder/atom compute is larger than the specified {threshold},

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@ -14,7 +14,7 @@ compute ID group-ID event/displace threshold :pre
ID, group-ID are documented in "compute"_compute.html command
event/displace = style name of this compute command
threshold = minimum distance anyparticle must move to trigger an event (distance units) :ul
threshold = minimum distance any particle must move to trigger an event (distance units) :ul
[Examples:]

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@ -55,7 +55,7 @@ M is the actual length of the input vector, then an output value of
0.0 is assigned to the atom.
An example of how this command is useful, is in the context of
"chunks" which are static or dyanmic subsets of atoms. The "compute
"chunks" which are static or dynamic subsets of atoms. The "compute
chunk/atom"_compute_chunk_atom.html command assigns unique chunk IDs
to each atom. It's output can be used as the {index} parameter for
this command. Various other computes with "chunk" in their style
@ -192,7 +192,7 @@ reference thermodynamic keywords and various other attributes of
atoms, or invoke other computes, fixes, or variables when they are
evaluated, so this is a very general means of generating a vector of
global quantities which the {index} parameter will reference for
assignement of global values to atoms.
assignment of global values to atoms.
:line
@ -207,7 +207,7 @@ See "Section 6.15"_Section_howto.html#howto_15 for an overview of
LAMMPS output options.
The per-atom vector or array values will be in whatever units the
corresponsing input values are in.
corresponding input values are in.
[Restrictions:] none

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@ -38,7 +38,7 @@ subtracted to a group of atoms.
The compute takes three arguments which are IDs of other
"computes"_compute.html. One calculates per-atom kinetic energy
({ke-ID}), one calculates per-atom potential energy ({pe-ID)}, and the
third calcualtes per-atom stress ({stress-ID}).
third calculates per-atom stress ({stress-ID}).
NOTE: These other computes should provide values for all the atoms in
the group this compute specifies. That means the other computes could
@ -83,7 +83,7 @@ The heat flux can be output every so many timesteps (e.g. via the
post-processing operation, an autocorrelation can be performed, its
integral estimated, and the Green-Kubo formula above evaluated.
The "fix ave/correlate"_fix_ave_correlate.html command can calclate
The "fix ave/correlate"_fix_ave_correlate.html command can calculate
the autocorrelation. The trap() function in the
"variable"_variable.html command can calculate the integral.

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@ -35,7 +35,7 @@ chunk/atom"_compute_chunk_atom.html doc page and "Section
defined and examples of how they can be used to measure properties of
a system.
This compute calculates the 6 components of the symmetric intertia
This compute calculates the 6 components of the symmetric inertia
tensor for each chunk, ordered Ixx,Iyy,Izz,Ixy,Iyz,Ixz. The
calculation includes all effects due to atoms passing thru periodic
boundaries.

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@ -48,7 +48,7 @@ others.
If the {com} option is set to {yes} then the effect of any drift in
the center-of-mass of the group of atoms is subtracted out before the
displacment of each atom is calcluated.
displacment of each atom is calculated.
See the "compute msd"_compute_msd.html doc page for further important
NOTEs, which also apply to this compute.

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@ -52,7 +52,7 @@ corrections, even if they are enabled via the
Some pair styles tally additional quantities, e.g. a breakdown of
potential energy into a dozen or so components is tallied by the
"pair_style reax"_pair_reax.html commmand. These values (1 or more)
"pair_style reax"_pair_reax.html command. These values (1 or more)
are stored as a global vector by this compute. See the doc page for
"individual pair styles"_pair_style.html for info on these values.

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@ -47,7 +47,7 @@ force cutoff distance for that interaction, as defined by the
"pair_style"_pair_style.html and "pair_coeff"_pair_coeff.html
commands.
The value {dist} is the distance bewteen the pair of atoms.
The value {dist} is the distance between the pair of atoms.
The value {eng} is the interaction energy for the pair of atoms.

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@ -51,7 +51,7 @@ these terms is included in the pair energy, not the dihedral energy.
The KSpace contribution is calculated using the method in
"(Heyes)"_#Heyes for the Ewald method and a related method for PPPM,
as specified by the "kspace_style pppm"_kspace_style.html command.
For PPPM, the calcluation requires 1 extra FFT each timestep that
For PPPM, the calculation requires 1 extra FFT each timestep that
per-atom energy is calculated. This "document"_PDF/kspace.pdf
describes how the long-range per-atom energy calculation is performed.

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@ -89,7 +89,7 @@ commands"_compute.html to determine which ones include a bias.
Also note that the N in the first formula above is really
degrees-of-freedom divided by d = dimensionality, where the DOF value
is calcluated by the temperature compute. See the various "compute
is calculated by the temperature compute. See the various "compute
temperature"_compute.html styles for details.
A compute of this style with the ID of "thermo_press" is created when

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@ -64,7 +64,7 @@ can only be used if the {compress} keyword was set to {yes} for the
"compute chunk/atom"_compute_chunk_atom.html command referenced by
chunkID. This means that the original chunk IDs (e.g. molecule IDs)
will have been compressed to remove chunk IDs with no atoms assigned
to them. Thus a compresed chunk ID of 3 may correspond to an original
to them. Thus a compressed chunk ID of 3 may correspond to an original
chunk ID (molecule ID in this case) of 415. The {id} attribute will
then be 415 for the 3rd chunk.

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@ -123,7 +123,7 @@ The {vx}, {vy}, {vz}, {fx}, {fy}, {fz} attributes are components of
the COM velocity and force on the COM of the body.
The {omegax}, {omegay}, and {omegaz} attributes are the angular
velocity componennts of the body around its COM.
velocity components of the body around its COM.
The {angmomx}, {angmomy}, and {angmomz} attributes are the angular
momentum components of the body around its COM.

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@ -35,7 +35,7 @@ any command that uses per-particle values from a compute as input.
See "Section 6.15"_Section_howto.html#howto_15 for an overview of
LAMMPS output options.
The per-particle values will be given dimentionless, see "units"_units.html.
The per-particle values will be given dimensionless, see "units"_units.html.
[Restrictions:]

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@ -92,7 +92,7 @@ The KSpace contribution is calculated using the method in
"(Heyes)"_#Heyes for the Ewald method and by the methodology described
in "(Sirk)"_#Sirk for PPPM. The choice of KSpace solver is specified
by the "kspace_style pppm"_kspace_style.html command. Note that for
PPPM, the calcluation requires 6 extra FFTs each timestep that
PPPM, the calculation requires 6 extra FFTs each timestep that
per-atom stress is calculated. Thus it can significantly increase the
cost of the PPPM calculation if it is needed on a large fraction of
the simulation timesteps.

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@ -44,7 +44,7 @@ compute 1 fluid temp/chunk molchunk bias tpartial adof 2.0 :pre
Define a computation that calculates the temperature of a group of
atoms that are also in chunks, after optionally subtracting out the
center-of-mass velocity of each chunk. By specifying optional values,
it can also calulate the per-chunk temperature or energies of the
it can also calculate the per-chunk temperature or energies of the
multiple chunks of atoms.
In LAMMPS, chunks are collections of atoms defined by a "compute
@ -122,7 +122,7 @@ concept is somewhat ill-defined. In some cases, you can use the
{adof} and {cdof} keywords to adjust the calculated degress of freedom
appropriately, as explained below.
Note that the per-chunk temperature calulated by this compute and the
Note that the per-chunk temperature calculated by this compute and the
"fix ave/chunk temp"_fix_ave_chunk.html command can be different.
This compute calculates the temperature for each chunk for a single
snapshot. Fix ave/chunk can do that but can also time average those

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@ -545,7 +545,7 @@ that the coordinate values may be far outside the box bounds printed
with the snapshot. Using {xsu}, {ysu}, {zsu} is similar to using
{xu}, {yu}, {zu}, except that the unwrapped coordinates are scaled by
the box size. Atoms that have passed through a periodic boundary will
have the corresponding cooordinate increased or decreased by 1.0.
have the corresponding coordinate increased or decreased by 1.0.
The image flags can be printed directly using the {ix}, {iy}, {iz}
attributes. For periodic dimensions, they specify which image of the

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@ -211,7 +211,7 @@ charge.
There are several options for outputting atom coordinates. The {x},
{y}, {z} attributes are used to write atom coordinates "unscaled", in
the appropriate distance "units"_units.html (Angstroms, sigma, etc).
Additionaly, you can use {xs}, {ys}, {zs} if you want to also save the
Additionally, you can use {xs}, {ys}, {zs} if you want to also save the
coordinates "scaled" to the box size, so that each value is 0.0 to
1.0. If the simulation box is triclinic (tilted), then all atom
coords will still be between 0.0 and 1.0. Use {xu}, {yu}, {zu} if you
@ -224,7 +224,7 @@ values may be far outside the box bounds printed with the snapshot.
Using {xsu}, {ysu}, {zsu} is similar to using {xu}, {yu}, {zu}, except
that the unwrapped coordinates are scaled by the box size. Atoms that
have passed through a periodic boundary will have the corresponding
cooordinate increased or decreased by 1.0.
coordinate increased or decreased by 1.0.
The image flags can be printed directly using the {ix}, {iy}, {iz}
attributes. For periodic dimensions, they specify which image of the

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@ -99,7 +99,7 @@ included in the image or movie and how it appears. A series of such
images can easily be manually converted into an animated movie of your
simulation or the process can be automated without writing the
intermediate files using the dump movie style; see further details
below. Other dump styles store snapshots of numerical data asociated
below. Other dump styles store snapshots of numerical data associated
with atoms in various formats, as discussed on the "dump"_dump.html
doc page.
@ -261,7 +261,7 @@ the input script defines, e.g. Angstroms.
The {bond} keyword allows to you to alter how bonds are drawn. A bond
is only drawn if both atoms in the bond are being drawn due to being
in the specified group and due to other selection criteria
(e.g. region, threshhold settings of the
(e.g. region, threshold settings of the
"dump_modify"_dump_modify.html command). By default, bonds are drawn
if they are defined in the input data file as read by the
"read_data"_read_data.html command. Using {none} for both the bond
@ -356,7 +356,7 @@ is used to define body particles with internal state
body style. If this keyword is not used, such particles will be drawn
as spheres, the same as if they were regular atoms.
The "body"_body.html doc page descibes the body styles LAMMPS
The "body"_body.html doc page describes the body styles LAMMPS
currently supports, and provides more details as to the kind of body
particles they represent and how they are drawn by this dump image
command. For all the body styles, individual atoms can be either a

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@ -470,7 +470,7 @@ stress of atoms whose energy is above some threshold.
If an atom-style variable is used as the attribute, then it can
produce continuous numeric values or effective Boolean 0/1 values
which may be useful for the comparision operator. Boolean values can
which may be useful for the comparison operator. Boolean values can
be generated by variable formulas that use comparison or Boolean math
operators or special functions like gmask() and rmask() and grmask().
See the "variable"_variable.html command doc page for details.

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@ -67,7 +67,7 @@ fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running :pre
[NOTE:]
If you are trying to replace a deprectated fix ave/spatial command
If you are trying to replace a deprecated fix ave/spatial command
with the newer, more flexible fix ave/chunk and "compute
chunk/atom"_compute_chunk_atom.html commands, you simply need to split
the fix ave/spatial arguments across the two new commands. For
@ -189,7 +189,7 @@ chunk/atom"_compute_chunk_atom.html command must remain constant. If
the {ave} keyword is set to {running} or {window} then {Nchunk} must
remain constant for the duration of the simulation. This fix forces
the chunk/atom compute specified by chunkID to hold {Nchunk} constant
for the appropriate time windows, by not allowing it to re-calcualte
for the appropriate time windows, by not allowing it to re-calculate
{Nchunk}, which can also affect how it assigns chunk IDs to atoms.
More details are given on the "compute
chunk/atom"_compute_chunk_atom.html doc page.
@ -410,7 +410,7 @@ chunk/atom"_compute_chunk_atom.html command supports them. The OrigID
column is only used if the {compress} keyword was set to {yes} for the
"compute chunk/atom"_compute_chunk_atom.html command. This means that
the original chunk IDs (e.g. molecule IDs) will have been compressed
to remove chunk IDs with no atoms assigned to them. Thus a compresed
to remove chunk IDs with no atoms assigned to them. Thus a compressed
chunk ID of 3 may correspond to an original chunk ID or molecule ID of
415. The OrigID column will list 415 for the 3rd chunk.

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@ -64,7 +64,7 @@ fix 1 all ave/correlate 1 50 10000 c_thermo_press\[*\]
[Description:]
Use one or more global scalar values as inputs every few timesteps,
calculate time correlations bewteen them at varying time intervals,
calculate time correlations between them at varying time intervals,
and average the correlation data over longer timescales. The
resulting correlation values can be time integrated by
"variables"_variable.html or used by other "output

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@ -33,7 +33,7 @@ keyword = {mode} or {file} or {ave} or {start} or {off} or {overwrite} or {title
vector = all input values are global vectors or global arrays
{ave} args = {one} or {running} or {window M}
one = output a new average value every Nfreq steps
running = output cummulative average of all previous Nfreq steps
running = output cumulative average of all previous Nfreq steps
window M = output average of M most recent Nfreq steps
{start} args = Nstart
Nstart = start averaging on this timestep
@ -223,7 +223,7 @@ output as-is without further averaging.
If the {ave} setting is {running}, then the values produced on
timesteps that are multiples of {Nfreq} are summed and averaged in a
cummulative sense before being output. Each output value is thus the
cumulative sense before being output. Each output value is thus the
average of the value produced on that timestep with all preceding
values. This running average begins when the fix is defined; it can
only be restarted by deleting the fix via the "unfix"_unfix.html

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@ -15,12 +15,12 @@ fix ID group-ID balance Nfreq thresh style args keyword args ... :pre
ID, group-ID are documented in "fix"_fix.html command :ulb,l
balance = style name of this fix command :l
Nfreq = perform dynamic load balancing every this many steps :l
thresh = imbalance threshhold that must be exceeded to perform a re-balance :l
thresh = imbalance threshold that must be exceeded to perform a re-balance :l
style = {shift} or {rcb} :l
shift args = dimstr Niter stopthresh
dimstr = sequence of letters containing "x" or "y" or "z", each not more than once
Niter = # of times to iterate within each dimension of dimstr sequence
stopthresh = stop balancing when this imbalance threshhold is reached
stopthresh = stop balancing when this imbalance threshold is reached
{rcb} args = none :pre
zero or more keyword/arg pairs may be appended :l
keyword = {weight} or {out} :l
@ -78,7 +78,7 @@ The balancing can be performed with or without per-particle weighting.
With no weighting, the balancing attempts to assign an equal number of
particles to each processor. With weighting, the balancing attempts
to assign an equal aggregate computational weight to each processor,
which typically inducces a diffrent number of atoms assigned to each
which typically inducces a different number of atoms assigned to each
processor.
NOTE: The weighting options listed above are documented with the
@ -249,7 +249,7 @@ typically be positioned to better than 1 part in 1000 accuracy
be accurate to better than 1 part in a million. Thus there is no need
to set {Niter} to a large value. This is especially true if you are
rebalancing often enough that each time you expect only an incremental
adjustement in the cutting planes is necessary. LAMMPS will check if
adjustment in the cutting planes is necessary. LAMMPS will check if
the threshold accuracy is reached (in a dimension) is less iterations
than {Niter} and exit early.

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@ -122,7 +122,7 @@ by this fix are "intensive".
These are the 2 quantities:
(1) # of bonds broken on the most recent breakage timestep
(2) cummulative # of bonds broken :ul
(2) cumulative # of bonds broken :ul
No parameter of this fix can be used with the {start/stop} keywords of
the "run"_run.html command. This fix is not invoked during "energy

View File

@ -218,7 +218,7 @@ by this fix are "intensive".
These are the 2 quantities:
(1) # of bonds created on the most recent creation timestep
(2) cummulative # of bonds created :ul
(2) cumulative # of bonds created :ul
No parameter of this fix can be used with the {start/stop} keywords of
the "run"_run.html command. This fix is not invoked during "energy

View File

@ -81,7 +81,7 @@ by this processor on this timestep.
The criterion for matching molecule IDs is how bond swaps performed by
this fix conserve chain length. To use this features you must setup
the molecule IDs for your polymer chains in a certain way, typically
in the data file, read by the "read_data"_read_data.html comand.
in the data file, read by the "read_data"_read_data.html command.
Consider a system of 6-mer chains. You have 2 choices. If the
molecule IDs for monomers on each chain are set to 1,2,3,4,5,6 then
swaps will conserve chain length. For a particular momoner there will
@ -124,7 +124,7 @@ the "thermo_style"_thermo_style.html command) with ID = {thermo_temp}.
This means you can change the attributes of this fix's temperature
(e.g. its degrees-of-freedom) via the
"compute_modify"_compute_modify.html command or print this temperature
during thermodyanmic output via the "thermo_style
during thermodynamic output via the "thermo_style
custom"_thermo_style.html command using the appropriate compute-ID.
It also means that changing attributes of {thermo_temp} will have no
effect on this fix.
@ -151,8 +151,8 @@ the Boltzmann criterion.
This fix computes two statistical quantities as a global 2-vector of
output, which can be accessed by various "output
commands"_Section_howto.html#howto_15. The first component of the
vector is the cummulative number of swaps performed by all processors.
The second component of the vector is the cummulative number of swaps
vector is the cumulative number of swaps performed by all processors.
The second component of the vector is the cumulative number of swaps
attempted (whether accepted or rejected). Note that a swap "attempt"
only occurs when swap partners meeting the criteria described above
are found on a particular timestep. The vector values calculated by

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@ -103,7 +103,7 @@ far. In all cases, the particle positions at each iteration are
unaffected by the chosen value, except that all particles are
displaced by the same amount, different on each iteration.
NOTE: Appling an external pressure to tilt dimensions {xy}, {xz}, {yz}
NOTE: Applying an external pressure to tilt dimensions {xy}, {xz}, {yz}
can sometimes result in arbitrarily large values of the tilt factors,
i.e. a dramatically deformed simulation box. This typically indicates
that there is something badly wrong with how the simulation was

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@ -59,7 +59,7 @@ always apply to the entire system and there can only be one instance
of the colvars fix at a time. The colvars fix will only communicate
the minimum information necessary and the colvars library supports
multiple, completely independent collective variables, so there is
no restriction to functionaliry by limiting the number of colvars fixes.
no restriction to functionality by limiting the number of colvars fixes.
The {input} keyword allows to specify a state file that would contain
the restart information required in order to continue a calculation from
@ -100,7 +100,7 @@ output"_thermo_style.html.
This fix computes a global scalar which can be accessed by various
"output commands"_Section_howto.html#howto_15. The scalar is the
cummulative energy change due to this fix. The scalar value
cumulative energy change due to this fix. The scalar value
calculated by this fix is "extensive".
[Restrictions:]

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@ -175,7 +175,7 @@ equal-style versus internal-style variable interchangeably.
[Restart, fix_modify, output, run start/stop, minimize info:]
Currenlty, no information about this fix is written to "binary restart
Currently, no information about this fix is written to "binary restart
files"_restart.html. None of the "fix_modify"_fix_modify.html options
are relevant to this fix.

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@ -17,7 +17,7 @@ eos/table = style name of this fix command
style = {linear} = method of interpolation
file = filename containing the tabulated equation of state
N = use N values in {linear} tables
keyword = name of table keyword correponding to table file :ul
keyword = name of table keyword corresponding to table file :ul
[Examples:]

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@ -17,7 +17,7 @@ eos/table/rx = style name of this fix command
style = {linear} = method of interpolation
file1 = filename containing the tabulated equation of state
N = use N values in {linear} tables
keyword = name of table keyword correponding to table file
keyword = name of table keyword corresponding to table file
file2 = filename containing the heats of formation of each species (optional)
deltaHf = heat of formation for a single species in energy units (optional)
energyCorr = energy correction in energy units (optional)

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@ -74,7 +74,7 @@ are relevant to this fix.
This fix computes a global scalar, which can be accessed by various
"output commands"_Section_howto.html#howto_15. The scalar is the
cummulative number of deleted atoms. The scalar value calculated by
cumulative number of deleted atoms. The scalar value calculated by
this fix is "intensive".
No parameter of this fix can be used with the {start/stop} keywords of

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@ -116,7 +116,7 @@ output"_thermo_style.html.
This fix computes a global scalar which can be accessed by various
"output commands"_Section_howto.html#howto_15. The scalar is the
cummulative energy change due to this fix. The scalar value
cumulative energy change due to this fix. The scalar value
calculated by this fix is "extensive".
[Restrictions:]

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@ -307,7 +307,7 @@ setting the {tally} keyword to {yes}.
This fix computes a global scalar which can be accessed by various
"output commands"_Section_howto.html#howto_15. The scalar is the
cummulative energy change due to this fix. The scalar value
cumulative energy change due to this fix. The scalar value
calculated by this fix is "extensive". Note that calculation of this
quantity requires setting the {tally} keyword to {yes}.

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@ -80,7 +80,7 @@ setting the {tally} keyword to {yes}.
This fix computes a global scalar which can be accessed by various
"output commands"_Section_howto.html#howto_15. The scalar is the
cummulative energy change due to this fix. The scalar value
cumulative energy change due to this fix. The scalar value
calculated by this fix is "extensive". Note that calculation of this
quantity requires setting the {tally} keyword to {yes}.

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@ -58,7 +58,7 @@ nve"_fix_nve.html command). It is up to you to decide whether
periodic boundaries are appropriate with the kind of atom motion you
are prescribing with this fix.
NOTE: As dicsussed below, atoms are moved relative to their initial
NOTE: As discussed below, atoms are moved relative to their initial
position at the time the fix is specified. These initial coordinates
are stored by the fix in "unwrapped" form, by using the image flags
associated with each atom. See the "dump custom"_dump.html command

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@ -108,7 +108,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
The MS-CG library uses C++11, which may not be supported by older
compilers. The MS-CG library also has some additional numeric library
dependencies, which are describd in its documentation.
dependencies, which are described in its documentation.
Currently, the MS-CG library is not setup to run in parallel with MPI,
so this fix can only be used in a serial LAMMPS build and run

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@ -25,7 +25,7 @@ Perform updates of position and orientation, but not velocity or
angular momentum for atoms in the group each timestep. In other
words, the force and torque on the atoms is ignored and their velocity
and angular momentum are not updated. The atom velocities and
angularm momenta are used to update their positions and orientation.
angular momenta are used to update their positions and orientation.
This is useful as an implicit time integrator for Fast Lubrication
Dynamics, since the velocity and angular momentum are updated by the

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@ -35,7 +35,7 @@ radial velocity of electrons are also updated and thermostatted.
Likewise the temperature calculated by the fix, using the compute it
creates (as discussed in the "fix nvt, npt, and nph"_fix_nh.html doc
page), is performed with a "compute
temp/deform/eff"_compute_temp_deform_eff.html commmand that includes
temp/deform/eff"_compute_temp_deform_eff.html command that includes
the eFF contribution to the temperature from the electron radial
velocity.

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@ -183,7 +183,7 @@ This fix requires LAMMPS be built with an FFT library. See the
[Default:]
The option defaults are sysdim = the same dimemsion as specified by
The option defaults are sysdim = the same dimension as specified by
the "dimension"_dimension.html command, and nasr = 20.
:line

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@ -175,7 +175,7 @@ some other way.
The {vol} option specifies what volume fraction of the insertion
volume will be filled with particles. For particles with a size
specified by the {diam range} keyword, they are assumed to all be of
maximum diamter {Dhi} for purposes of computing their contribution to
maximum diameter {Dhi} for purposes of computing their contribution to
the volume fraction.
The higher the volume fraction value, the more particles are inserted

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@ -71,7 +71,7 @@ or AMBER, can have a strong effect on energies and forces, and
produces a different model than the published versions.
NOTE: The "fix qeq/comb"_fix_qeq_comb.html command must still be used
to perform charge equliibration with the "COMB
to perform charge equilibration with the "COMB
potential"_pair_comb.html. The "fix qeq/reax"_fix_qeq_reax.html
command can be used to perform charge equilibration with the "ReaxFF
force field"_pair_reax_c.html, although fix qeq/shielded yields the

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@ -33,7 +33,7 @@ typically used in conjunction with the ReaxFF force field model as
implemented in the "pair_style reax/c"_pair_reax_c.html command, but
it can be used with any potential in LAMMPS, so long as it defines and
uses charges on each atom. The "fix qeq/comb"_fix_qeq_comb.html
command should be used to perform charge equliibration with the "COMB
command should be used to perform charge equilibration with the "COMB
potential"_pair_comb.html. For more technical details about the
charge equilibration performed by fix qeq/reax, see the
"(Aktulga)"_#Aktulga paper.

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@ -34,7 +34,7 @@ written to {filename} on timesteps that are multiples of {Nevery},
including timestep 0. For time-averaged chemical species analysis,
please see the "fix reaxc/c/species"_fix_reaxc_species.html command.
The format of the output file should be self-explantory.
The format of the output file should be self-explanatory.
:line

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@ -119,7 +119,7 @@ contribution to the pressure of the system (virial) is also accounted
for.
NOTE: This command works by using the current forces on atoms to
caculate an additional constraint force which when added will leave
calculate an additional constraint force which when added will leave
the atoms in positions that satisfy the SHAKE constraints (e.g. bond
length) after the next time integration step. If you define fixes
(e.g. "fix efield"_fix_efield.html) that add additional force to the
@ -133,7 +133,7 @@ forces (to atoms that fix shake operates on).
The {mol} keyword should be used when other commands, such as "fix
deposit"_fix_deposit.html or "fix pour"_fix_pour.html, add molecules
on-the-fly during a simulation, and you wish to contrain the new
on-the-fly during a simulation, and you wish to constrain the new
molecules via SHAKE. You specify a {template-ID} previously defined
using the "molecule"_molecule.html command, which reads a file that
defines the molecule. You must use the same {template-ID} that the
@ -210,7 +210,7 @@ which can lead to poor energy conservation. You can test for this in
your system by running a constant NVE simulation with a particular set
of SHAKE parameters and monitoring the energy versus time.
SHAKE or RATTLE should not be used to contrain an angle at 180 degrees
SHAKE or RATTLE should not be used to constrain an angle at 180 degrees
(e.g. linear CO2 molecule). This causes numeric difficulties.
[Related commands:] none

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@ -182,7 +182,7 @@ can be used to scale down their effective collision radius by an
amount {rfactor}, so that SRD particle will only collide with one big
particle at a time. For example, in a Lennard-Jones system at a
temperature of 1.0 (in reduced LJ units), the minimum separation
bewteen two big particles is as small as about 0.88 sigma. Thus an
between two big particles is as small as about 0.88 sigma. Thus an
{rfactor} value of 0.85 should prevent dual collisions.
The {bounce} keyword can be used to limit the maximum number of
@ -241,7 +241,7 @@ box shape changes. This re-binning is always done so as to fit an
integer number of bins in the current box dimension, whether it be a
fixed, shrink-wrapped, or periodic boundary, as set by the
"boundary"_boundary.html command. If the box size or shape changes,
then the size of the search bins must be recalculated avery
then the size of the search bins must be recalculated every
reneighboring. Note that changing the SRD bin size may alter the
properties of the SRD fluid, such as its viscosity.
@ -345,15 +345,15 @@ commands"_Section_howto.html#howto_15. The vector values calculated
by this fix are "intensive", meaning they do not scale with the size
of the simulation. Technically, the first 8 do scale with the size of
the simulation, but treating them as intensive means they are not
scaled when printed as part of thermodyanmic output.
scaled when printed as part of thermodynamic output.
These are the 12 quantities. All are values for the current timestep,
except for quantity 5 and the last three, each of which are
cummulative quantities since the beginning of the run.
cumulative quantities since the beginning of the run.
(1) # of SRD/big collision checks performed
(2) # of SRDs which had a collision
(3) # of SRD/big colllisions (including multiple bounces)
(3) # of SRD/big collisions (including multiple bounces)
(4) # of SRD particles inside a big particle
(5) # of SRD particles whose velocity was rescaled to be < Vmax
(6) # of bins for collision searching

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@ -127,7 +127,7 @@ output"_thermo_style.html.
This fix computes a global scalar which can be accessed by various
"output commands"_Section_howto.html#howto_15. The scalar is the
cummulative energy change due to this fix. The scalar value
cumulative energy change due to this fix. The scalar value
calculated by this fix is "extensive".
This fix can ramp its target temperature over multiple runs, using the

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@ -136,7 +136,7 @@ These fixes are not invoked during "energy minimization"_minimize.html.
These fixes compute a global scalar which can be accessed by various
"output commands"_Section_howto.html#howto_15. The scalar is the
cummulative energy change due to the fix. The scalar value
cumulative energy change due to the fix. The scalar value
calculated by this fix is "extensive".
[Restrictions:]

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@ -134,7 +134,7 @@ output"_thermo_style.html.
This fix computes a global scalar which can be accessed by various
"output commands"_Section_howto.html#howto_15. The scalar is the
cummulative energy change due to this fix. The scalar value
cumulative energy change due to this fix. The scalar value
calculated by this fix is "extensive".
This fix can ramp its target temperature over multiple runs, using the

View File

@ -52,7 +52,7 @@ output"_thermo_style.html.
This fix computes a global scalar which can be accessed by various
"output commands"_Section_howto.html#howto_15. The scalar is the
cummulative energy change due to this fix. The scalar value
cumulative energy change due to this fix. The scalar value
calculated by this fix is "extensive".
This fix can ramp its target temperature over multiple runs, using the

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@ -109,10 +109,10 @@ are relevant to this fix.
This fix computes a global scalar which can be accessed by various
"output commands"_Section_howto.html#howto_15. The scalar is the
cummulative kinetic energy transferred between the bottom and middle
cumulative kinetic energy transferred between the bottom and middle
of the simulation box (in the {edim} direction) is stored as a scalar
quantity by this fix. This quantity is zeroed when the fix is defined
and accumlates thereafter, once every N steps. The units of the
and accumulates thereafter, once every N steps. The units of the
quantity are energy; see the "units"_units.html command for details.
The scalar value calculated by this fix is "intensive".
@ -141,7 +141,7 @@ of this idea.
When running a simulation with large, massive particles or molecules
in a background solvent, you may want to only exchange kinetic energy
bewteen solvent particles.
between solvent particles.
[Related commands:]

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@ -116,10 +116,10 @@ are relevant to this fix.
This fix computes a global scalar which can be accessed by various
"output commands"_Section_howto.html#howto_15. The scalar is the
cummulative momentum transferred between the bottom and middle of the
cumulative momentum transferred between the bottom and middle of the
simulation box (in the {pdim} direction) is stored as a scalar
quantity by this fix. This quantity is zeroed when the fix is defined
and accumlates thereafter, once every N steps. The units of the
and accumulates thereafter, once every N steps. The units of the
quantity are momentum = mass*velocity. The scalar value calculated by
this fix is "intensive".
@ -147,7 +147,7 @@ See the "Maginn paper"_#Maginn for an example of using this algorithm
in a computation of alcohol molecule properties.
When running a simulation with large, massive particles or molecules
in a background solvent, you may want to only exchange momenta bewteen
in a background solvent, you may want to only exchange momenta between
solvent particles.
[Related commands:]

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@ -144,7 +144,7 @@ or exclude from a group.
For example, these lines define a variable "eatom" that calculates the
potential energy of each atom and includes it in the group if its
potential energy is above the threshhold value -3.0.
potential energy is above the threshold value -3.0.
compute 1 all pe/atom
compute 2 all reduce sum c_1
@ -165,7 +165,7 @@ group command invokes it. Because the eatom variable computes the
per-atom energy via the pe/atom compute, it will only be current if a
run has been performed which evaluated pairwise energies, and the
pe/atom compute was actually invoked during the run. Printing the
thermodyanmic info for compute 2 insures that this is the case, since
thermodynamic info for compute 2 insures that this is the case, since
it sums the pe/atom compute values (in the reduce compute) to output
them to the screen. See the "Variable Accuracy" section of the
"variable"_variable.html doc page for more details on insuring that

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@ -37,7 +37,7 @@ if "$\{eng\} > $\{eng_previous\}" then "jump file1" else "jump file2" :pre
[Description:]
This command provides an if-then-else capability within an input
script. A Boolean expression is evaluted and the result is TRUE or
script. A Boolean expression is evaluated and the result is TRUE or
FALSE. Note that as in the examples above, the expression can contain
variables, as defined by the "variable"_variable.html command, which
will be evaluated as part of the expression. Thus a user-defined

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@ -36,7 +36,7 @@ j,k, and l.
The "ring" improper style implements the improper potential introduced
by Destree et al., in Equation (9) of "(Destree)"_#Destree. This
potential does not affect small amplitude vibrations but is used in an
ad-hoc way to prevent the onset of accidentially large amplitude
ad-hoc way to prevent the onset of accidentally large amplitude
fluctuations leading to the occurrence of a planar conformation of the
three bonds i-j, j-k and j-l, an intermediate conformation toward the
chiral inversion of a methine carbon. In the "Impropers" section of

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@ -94,7 +94,7 @@ The {time} category prints the accumulated CPU and wall time for the
process that writes output (usually MPI rank 0).
The {configuration} command prints some information about the LAMMPS
version and architection and OS it is run on. Where supported, also
version and architecture and OS it is run on. Where supported, also
information about the memory consumption provided by the OS is
reported.

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@ -98,7 +98,7 @@ Coulombics.
The {overlap} keyword can be used in conjunction with the {minorder}
keyword with the PPPM styles to adjust the amount of communication
that occurs when values on the FFT grid are exchangeed between
that occurs when values on the FFT grid are exchanged between
processors. This communication is distinct from the communication
inherent in the parallel FFTs themselves, and is required because
processors interpolate charge and field values using grid point values
@ -122,7 +122,7 @@ neighbor processors. The {minorder} keyword limits how small the
{order} setting can become. The minimum allowed value for PPPM is 2,
which is the default. If {minorder} is set to the same value as
{order} then no reduction is allowed, and LAMMPS will generate an
error if the grid communcation is non-nearest-neighbor and {overlap}
error if the grid communication is non-nearest-neighbor and {overlap}
is set to {no}. The {minorder} keyword is not currently supported in
MSM.
@ -284,7 +284,7 @@ of pppm/disp. As shown in "(Isele-Holder)"_#Isele-Holder, optimal
performance and accuracy in the results is obtained when these values
are different.
The {disp/auto} option controlls whether the pppm/disp is allowed to
The {disp/auto} option controls whether the pppm/disp is allowed to
generate PPPM parameters automatically. If set to {no}, parameters have
to be specified using the {gewald/disp}, {mesh/disp},
{force/disp/real} or {force/disp/kspace} keywords, or

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@ -131,7 +131,7 @@ reduce force aliasing errors and increase the accuracy of the method
for a given mesh size. Or a coarser mesh can be used for the same
target accuracy, which saves CPU time. However, there is a trade-off
since FFTs on two meshes are now performed which increases the
compuation required. See "(Cerutti)"_#Cerutti, "(Neelov)"_#Neelov,
computation required. See "(Cerutti)"_#Cerutti, "(Neelov)"_#Neelov,
and "(Hockney)"_#Hockney for details of the method.
For high relative accuracy, using staggered PPPM allows the mesh size
@ -174,7 +174,7 @@ using the compiler switch -DFFT_SINGLE for the FFT_INC setting in your
lo-level Makefile. This setting also changes some of the PPPM
operations (e.g. mapping charge to mesh and interpolating electric
fields to particles) to be performed in single precision. This option
can speed-up long-range calulations, particularly in parallel or on
can speed-up long-range calculations, particularly in parallel or on
GPUs. The use of the -DFFT_SINGLE flag is discussed in "this
section"_Section_start.html#start_2_4 of the manual. MSM does not
currently support the -DFFT_SINGLE compiler switch.
@ -233,7 +233,7 @@ simulation cell. One way to handle this issue if you have a long
simulation where the box size changes dramatically, is to break it
into shorter simulations (multiple "run"_run.html commands). This
works because the grid size is re-computed at the beginning of each
run. Another way to ensure the descired accuracy requirement is met
run. Another way to ensure the described accuracy requirement is met
is to run a short simulation at the maximum expected tilt or length,
note the required grid size, and then use the
"kspace_modify"_kspace_modify.html {mesh} command to manually set the
@ -255,7 +255,7 @@ are estimated using equations 33 and 46 of "(Wang)"_#Wang.
See the "kspace_modify"_kspace_modify.html command for additional
options of the K-space solvers that can be set, including a {force}
option for setting an absoulte RMS error in forces, as opposed to a
option for setting an absolute RMS error in forces, as opposed to a
relative RMS error.
:line

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@ -48,7 +48,7 @@ soft"_pair_soft.html potential can be used to un-overlap atoms while
running dynamics.
Note that you can minimize some atoms in the system while holding the
coordiates of other atoms fixed by applying "fix
coordinates of other atoms fixed by applying "fix
setforce"_fix_setforce.html to the other atoms. See a fuller
discussion of using fixes while minimizing below.
@ -58,7 +58,7 @@ which atom coordinates are changed. An inner iteration is then
performed using a line search algorithm. The line search typically
evaluates forces and energies several times to set new coordinates.
Currently, a backtracking algorithm is used which may not be optimal
in terms of the number of force evaulations performed, but appears to
in terms of the number of force evaluations performed, but appears to
be more robust than previous line searches we've tried. The
backtracking method is described in Nocedal and Wright's Numerical
Optimization (Procedure 3.1 on p 41).

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@ -166,7 +166,7 @@ neighbor list building is performed on the CPU. GPU neighbor list
building currently cannot be used with a triclinic box. GPU neighbor
list calculation currently cannot be used with
"hybrid"_pair_hybrid.html pair styles. GPU neighbor lists are not
compatible with comannds that are not GPU-enabled. When a non-GPU
compatible with commands that are not GPU-enabled. When a non-GPU
enabled command requires a neighbor list, it will also be built on the
CPU. In these cases, it will typically be more efficient to only use
CPU neighbor list builds.

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@ -68,7 +68,7 @@ See the "pair_coeff"_pair_coeff.html doc page for alternate ways to
specify the path for the potential file.
As an example, the potentials/AlCu.adp file, included in the
potentials directory of the LAMMPS distrbution, is an extended {setfl}
potentials directory of the LAMMPS distribution, is an extended {setfl}
file which has tabulated ADP values for w elements and their alloy
interactions: Cu and Al. If your LAMMPS simulation has 4 atoms types
and you want the 1st 3 to be Al, and the 4th to be Cu, you would use

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@ -34,7 +34,7 @@ non-linear regression model.
The method implements the recently proposed machine learning access to
atomic forces as discussed extensively in the following publications -
"(Botu1)"_#Botu2015adaptive and "(Botu2)"_#Botu2015learning. The premise
of the method is to map the atomic enviornment numerically into a
of the method is to map the atomic environment numerically into a
fingerprint, and use machine learning methods to create a mapping to the
vectorial atomic forces.

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@ -73,7 +73,7 @@ more instructions on how to use the accelerated styles effectively.
[Mixing, shift, table, tail correction, restart, rRESPA info]:
For atom type pairs I,J and I != J, coeffiecients must be specified.
For atom type pairs I,J and I != J, coefficients must be specified.
No default mixing rules are used.
This pair style does not support the "pair_modify"_pair_modify.html shift

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@ -59,7 +59,7 @@ computed and summed. If the distance is not within the cutoff, no
interactions between the body and point particle are computed.
The interaction between two sub-particles, or a sub-particle and point
particle, or betwee two point particles is computed as a Lennard-Jones
particle, or between two point particles is computed as a Lennard-Jones
interaction, using the standard formula
:c,image(Eqs/pair_lj.jpg)

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@ -78,8 +78,8 @@ levels of the recursive representations for both the sigma and the pi
bond-orders. Bond-order terms can be understood in terms of molecular
orbital hopping paths based upon the Cyrot-Lackmann theorem
("Pettifor_1"_#Pettifor_1). The sigma bond-order with a half-full
valence shell is used to interpolate the bond-order expressiont that
incorporated explicite valance band filling. This pi bond-order
valence shell is used to interpolate the bond-order expression that
incorporated explicit valance band filling. This pi bond-order
expression also contains also contains a three-member ring term that
allows implementation of an asymmetric density of states, which helps
to either stabilize or destabilize close-packed structures. The pi

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@ -127,7 +127,7 @@ summation method, described in "Wolf"_#Wolf, given by:
:c,image(Eqs/pair_coul_wolf.jpg)
where {alpha} is the damping parameter, and erc() and erfc() are
error-fuction and complementary error-function terms. This potential
error-function and complementary error-function terms. This potential
is essentially a short-range, spherically-truncated,
charge-neutralized, shifted, pairwise {1/r} summation. With a
manipulation of adding and substracting a self term (for i = j) to the
@ -135,7 +135,7 @@ first and second term on the right-hand-side, respectively, and a
small enough {alpha} damping parameter, the second term shrinks and
the potential becomes a rapidly-converging real-space summation. With
a long enough cutoff and small enough alpha parameter, the energy and
forces calcluated by the Wolf summation method approach those of the
forces calculated by the Wolf summation method approach those of the
Ewald sum. So it is a means of getting effective long-range
interactions with a short-range potential.

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@ -48,7 +48,7 @@ Examples of the use of this type of Coulomb interaction include implicit
solvent simulations of salt ions
"(Lenart)"_#Lenart and of ionic surfactants "(Jusufi)"_#Jusufi.
Note that this potential is only reasonable for implicit solvent simulations
and in combiantion with coul/cut or coul/long. It is also usually combined
and in combination with coul/cut or coul/long. It is also usually combined
with gauss/cut, see "(Lenart)"_#Lenart or "(Jusufi)"_#Jusufi.
The following coefficients must be defined for each pair of atom

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@ -88,7 +88,7 @@ cutoff is used. Note that sigma is set equal to sqrt(2 T gamma),
where T is the temperature set by the "pair_style"_pair_style.html
command so it does not need to be specified.
For style {dpd/tstat}, the coefficiencts defined for each pair of
For style {dpd/tstat}, the coefficients defined for each pair of
atoms types via the "pair_coeff"_pair_coeff.html command is the same,
except that A is not included.

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@ -273,7 +273,7 @@ style. However the DYNAMO {setfl} file must has two
lines added to it, at the end of the file:
line 1: Comment line (ignored)
line 2: N Coefficient0 Coefficient1 ... CoeffincientN :ul
line 2: N Coefficient0 Coefficient1 ... CoefficientN :ul
The last line begins with the degree {N} of the polynomial function
{h(x)} that modifies the cross interaction between A and B elements.

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@ -107,7 +107,7 @@ This can be used when an {eim} potential is used as part of the
that will be used with other potentials.
The ffield.eim file in the {potentials} directory of the LAMMPS
distribution is formated as follows:
distribution is formatted as follows:
Lines starting with # are comments and are ignored by LAMMPS. Lines
starting with "global:" include three global values. The first value

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@ -107,7 +107,7 @@ hydrogen types to be assigned to the same donor/acceptor type pair.
For other pair_styles, if the pair_coeff command is re-used for the
same I.J type pair, the settings for that type pair are overwritten.
For the hydrogen bond potentials this is not the case; the settings
are cummulative. This means the only way to turn off a previous
are cumulative. This means the only way to turn off a previous
setting, is to re-use the pair_style command and start over.
For the {hbond/dreiding/lj} style the list of coefficients is as

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@ -189,7 +189,7 @@ potentials.
Different force fields (e.g. CHARMM vs AMBER) may have different rules
for applying weightings that change the strength of pairwise
interactions bewteen pairs of atoms that are also 1-2, 1-3, and 1-4
interactions between pairs of atoms that are also 1-2, 1-3, and 1-4
neighbors in the molecular bond topology, as normally set by the
"special_bonds"_special_bonds.html command. Different weights can be
assigned to different pair hybrid sub-styles via the "pair_modify

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@ -46,7 +46,7 @@ model. You should get an error or warning message from either LAMMPS
or KIM if there is an incompatibility.
The argument {printflag} is optional. If it is set to a non-zero
value then a KIM dsecriptor file is printed when KIM is invoked. This
value then a KIM descriptor file is printed when KIM is invoked. This
can be useful for debugging. The default is to not print this file.
Only a single pair_coeff command is used with the {kim} style which

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@ -39,7 +39,7 @@ function of the line segment length and the specified sub-particle
size for that particle type. If a line segment has a length L and is
of type I, then the number of spheres N that represent the segment is
calculated as N = L/sizeI, rounded up to an integer value. Thus if L
is not evenly divisibly by sizeI, N is incremented to include one
is not evenly divisible by sizeI, N is incremented to include one
extra sphere. The centers of the spheres are spaced equally along the
line segment. Imagine N+1 equally-space points, which include the 2
end points of the segment. The sphere centers are halfway between
@ -48,7 +48,7 @@ each pair of points.
The LJ interaction between 2 spheres on different line segments (or a
sphere on a line segment and a point particles) is computed with
sub-particle epsilon, sigma, and cutoff values that are set by the
pair_coeff command, as described below. If the distance bewteen the 2
pair_coeff command, as described below. If the distance between the 2
spheres is greater than the sub-particle cutoff, there is no
interaction. This means that some pairs of sub-particles on 2 line
segments may interact, but others may not.
@ -90,7 +90,7 @@ The {sizeI} and {sizeJ} coefficients are the sub-particle sizes for
line particles of type I and type J. They are used to define the N
sub-particles per segment as described above. These coefficients are
actually stored on a per-type basis. Thus if there are multiple
pair_coeff commmands that involve type I, as either the first or
pair_coeff commands that involve type I, as either the first or
second atom type, you should use consistent values for sizeI or sizeJ
in all of them. If you do not do this, the last value specified for
sizeI will apply to all segments of type I. If typeI or typeJ refers
@ -112,7 +112,7 @@ cutoff is used.
[Mixing, shift, table, tail correction, restart, rRESPA info]:
For atom type pairs I,J and I != J, coeffiecients must be specified.
For atom type pairs I,J and I != J, coefficients must be specified.
No default mixing rules are used.
This pair style does not support the "pair_modify"_pair_modify.html

View File

@ -106,7 +106,7 @@ pair_coeff 1 1 1.0 9.5 :pre
The {lj/cut/soft} style and substyles compute the 12/6 Lennard-Jones
and Coulomb potential modified by a soft core, in order to avoid
singularities during free energy calculations when sites are created
or anihilated "(Beutler)"_#Beutler,
or annihilated "(Beutler)"_#Beutler,
:c,image(Eqs/pair_lj_soft.jpg)
@ -124,7 +124,7 @@ pair potentiel is identical to a Lennard-Jones term or a Coulomb term
or a combination of both. When lambda = 0 the interactions are
deactivated. The transition between these two extrema is smoothed by a
soft repulsive core in order to avoid singularities in potential
energy and forces when sites are created or anihilated and can overlap
energy and forces when sites are created or annihilated and can overlap
"(Beutler)"_#Beutler.
The paratemers n, alpha_LJ and alpha_C are set in the
@ -192,7 +192,7 @@ in several water models).
NOTES: When using the core-softed Coulomb potentials with long-range
solvers ({coul/long/soft}, {lj/cut/coul/long/soft}, etc.) in a free
energy calculation in which sites holding electrostatic charges are
being created or anihilated (using "fix adapt/fep"_fix_adapt_fep.html
being created or annihilated (using "fix adapt/fep"_fix_adapt_fep.html
and "compute fep"_compute_fep.html) it is important to adapt both the
lambda activation parameter (from 0 to 1, or the reverse) and the
value of the charge (from 0 to its final value, or the reverse). This

View File

@ -140,5 +140,5 @@ for more info.
:link(Lenosky)
[(Lenosky)] Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter,
Kress, Modelling Simulation Materials Science Enginerring, 8, 825
Kress, Modelling Simulation Materials Science Engineering, 8, 825
(2000).

View File

@ -57,7 +57,7 @@ cutoff specified in the pair_style command is used.
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
and cutoff distance for all of the mie/cut pair styles can be mixed.
If not explicity defined, both the repulsive and attractive gamma
If not explicitly defined, both the repulsive and attractive gamma
exponents for different atoms will be calculated following the same
mixing rule defined for distances. The default mix value is
{geometric}. See the "pair_modify" command for details.

View File

@ -80,7 +80,7 @@ the {morse} and {morse/smooth/linear} styles.
The {morse/soft} variant is similar to the {lj/cut/soft} pair style
in that it modifies the potential at short range to have a soft core.
This helps to avoid singularities during free energy calculation in
which sites are created or anihilated. The formula differs from that
which sites are created or annihilated. The formula differs from that
of {lj/cut/soft}, and is instead given by:
:c,image(Eqs/pair_morse_soft.jpg)

View File

@ -68,7 +68,7 @@ A12 specifies the energy prefactor which depends on the types of the
two interacting particles.
For ellipsoid/ellipsoid interactions, the interaction is computed by
the formulas in the supplementary docuement referenced above. A12 is
the formulas in the supplementary document referenced above. A12 is
the Hamaker constant as described in "(Everaers)"_#Everaers. In LJ
units:
@ -79,7 +79,7 @@ composing the ellipsoids and epsilon_LJ determines the interaction
strength of the spherical particles.
For ellipsoid/LJ sphere interactions, the interaction is also computed
by the formulas in the supplementary docuement referenced above. A12
by the formulas in the supplementary document referenced above. A12
has a modifed form (see "here"_PDF/pair_resquared_extra.pdf for
details):

View File

@ -36,7 +36,7 @@ atoms. This interactions depend on interatomic distance
The parameters appearing in the upper expressions are set in the
ffield.SMTBQ.Syst file where Syst corresponds to the selected system
(e.g. field.SMTBQ.Al2O3). Exemples for TiO<sub>2</sub>,
(e.g. field.SMTBQ.Al2O3). Examples for TiO<sub>2</sub>,
Al<sub>2</sub>O<sub>3</sub> are provided. A single pair_coeff command
is used with the SMTBQ styles which provides the path to the potential
file with parameters for needed elements. These are mapped to LAMMPS

View File

@ -20,7 +20,7 @@ pair_coeff * * 1.0 2.4 :pre
[Description:]
The sph/heatconduction style computes heat transport between SPH particles.
The transport model is the diffusion euqation for the internal energy.
The transport model is the diffusion equation for the internal energy.
See "this PDF guide"_USER/sph/SPH_LAMMPS_userguide.pdf to using SPH in
LAMMPS.

View File

@ -86,7 +86,7 @@ the beginning of a run. This means you must specify the number of
types in your system accordingly; usually to be one larger than what
would normally be the case, e.g. via the "create_box"_create_box.html
or by changing the header in your "data file"_read_data.html. The
ficitious "bond particles" are inserted at the beginning of the run,
fictitious "bond particles" are inserted at the beginning of the run,
and serve as placeholders that define the position of the bonds. This
allows neighbor lists to be constructed and pairwise interactions to
be computed in almost the same way as is done for actual particles.

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