more changes for correct and consistent spelling in the manual

This commit is contained in:
Axel Kohlmeyer 2018-11-19 11:47:33 -05:00
parent 809bd855b6
commit b6f0fe4c2d
9 changed files with 13 additions and 13 deletions

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@ -19,7 +19,7 @@ barostat attempts to equilibrate the system to the requested T and/or
P. P.
Barostatting in LAMMPS is performed by "fixes"_fix.html. Two Barostatting in LAMMPS is performed by "fixes"_fix.html. Two
barosttating methods are currently available: Nose-Hoover (npt and barostatting methods are currently available: Nose-Hoover (npt and
nph) and Berendsen: nph) and Berendsen:
"fix npt"_fix_nh.html "fix npt"_fix_nh.html

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@ -13,7 +13,7 @@ Kokkos is a templated C++ library that provides abstractions to allow
a single implementation of an application kernel (e.g. a pair style) a single implementation of an application kernel (e.g. a pair style)
to run efficiently on different kinds of hardware, such as GPUs, Intel to run efficiently on different kinds of hardware, such as GPUs, Intel
Xeon Phis, or many-core CPUs. Kokkos maps the C++ kernel onto Xeon Phis, or many-core CPUs. Kokkos maps the C++ kernel onto
different backend languages such as CUDA, OpenMP, or Pthreads. The different back end languages such as CUDA, OpenMP, or Pthreads. The
Kokkos library also provides data abstractions to adjust (at compile Kokkos library also provides data abstractions to adjust (at compile
time) the memory layout of data structures like 2d and 3d arrays to time) the memory layout of data structures like 2d and 3d arrays to
optimize performance on different hardware. For more information on optimize performance on different hardware. For more information on
@ -106,9 +106,9 @@ modification to the input script is needed. Alternatively, one can run
with the KOKKOS package by editing the input script as described with the KOKKOS package by editing the input script as described
below. below.
NOTE: When using a single OpenMP thread, the Kokkos Serial backend (i.e. NOTE: When using a single OpenMP thread, the Kokkos Serial back end (i.e.
Makefile.kokkos_mpi_only) will give better performance than the OpenMP Makefile.kokkos_mpi_only) will give better performance than the OpenMP
backend (i.e. Makefile.kokkos_omp) because some of the overhead to make back end (i.e. Makefile.kokkos_omp) because some of the overhead to make
the code thread-safe is removed. the code thread-safe is removed.
NOTE: The default for the "package kokkos"_package.html command is to NOTE: The default for the "package kokkos"_package.html command is to
@ -139,7 +139,7 @@ be enforced by compiling LAMMPS with the "-DLMP_KOKKOS_USE_ATOMICS"
pre-processor flag. Most but not all Kokkos-enabled pair_styles support pre-processor flag. Most but not all Kokkos-enabled pair_styles support
data duplication. Alternatively, full neighbor lists avoid the need for data duplication. Alternatively, full neighbor lists avoid the need for
duplication or atomic operations but require more compute operations per duplication or atomic operations but require more compute operations per
atom. When using the Kokkos Serial backend or the OpenMP backend with atom. When using the Kokkos Serial back end or the OpenMP back end with
a single thread, no duplication or atomic operations are used. For CUDA a single thread, no duplication or atomic operations are used. For CUDA
and half neighbor lists, the KOKKOS package always uses atomic operations. and half neighbor lists, the KOKKOS package always uses atomic operations.

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@ -309,7 +309,7 @@ compute"_Commands_compute.html doc page are followed by one or more of
"temp/uef"_compute_temp_uef.html - "temp/uef"_compute_temp_uef.html -
"ti"_compute_ti.html - thermodynamic integration free energy values "ti"_compute_ti.html - thermodynamic integration free energy values
"torque/chunk"_compute_torque_chunk.html - torque applied on each chunk "torque/chunk"_compute_torque_chunk.html - torque applied on each chunk
"vacf"_compute_vacf.html - velocity-autocorrelation function of group of atoms "vacf"_compute_vacf.html - velocity auto-correlation function of group of atoms
"vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk "vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk
"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom "voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom
"xrd"_compute_xrd.html - :ul "xrd"_compute_xrd.html - :ul

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@ -82,11 +82,11 @@ first term in the equation for J above.
The heat flux can be output every so many timesteps (e.g. via the The heat flux can be output every so many timesteps (e.g. via the
"thermo_style custom"_thermo_style.html command). Then as a "thermo_style custom"_thermo_style.html command). Then as a
post-processing operation, an autocorrelation can be performed, its post-processing operation, an auto-correlation can be performed, its
integral estimated, and the Green-Kubo formula above evaluated. integral estimated, and the Green-Kubo formula above evaluated.
The "fix ave/correlate"_fix_ave_correlate.html command can calculate The "fix ave/correlate"_fix_ave_correlate.html command can calculate
the autocorrelation. The trap() function in the the auto-correlation. The trap() function in the
"variable"_variable.html command can calculate the integral. "variable"_variable.html command can calculate the integral.
An example LAMMPS input script for solid Ar is appended below. The An example LAMMPS input script for solid Ar is appended below. The

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@ -82,7 +82,7 @@ sense, a restarted simulation should produce the same behavior.
Note however that you should use a different seed each time you Note however that you should use a different seed each time you
restart, otherwise the same sequence of random numbers will be used restart, otherwise the same sequence of random numbers will be used
each time, which might lead to stochastic synchronization and each time, which might lead to stochastic synchronization and
subtle artefacts in the sampling. subtle artifacts in the sampling.
This fix can ramp its target temperature over multiple runs, using the This fix can ramp its target temperature over multiple runs, using the
{start} and {stop} keywords of the "run"_run.html command. See the {start} and {stop} keywords of the "run"_run.html command. See the

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@ -104,7 +104,7 @@ sense, a restarted simulation should produce the same behavior.
Note however that you should use a different seed each time you Note however that you should use a different seed each time you
restart, otherwise the same sequence of random numbers will be used restart, otherwise the same sequence of random numbers will be used
each time, which might lead to stochastic synchronization and each time, which might lead to stochastic synchronization and
subtle artefacts in the sampling. subtle artifacts in the sampling.
This fix can ramp its target temperature over multiple runs, using the This fix can ramp its target temperature over multiple runs, using the
{start} and {stop} keywords of the "run"_run.html command. See the {start} and {stop} keywords of the "run"_run.html command. See the

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@ -255,7 +255,7 @@ bonds, configurational properties generated with dt = 2.5 fs and tdamp
= 100 fs are indistinguishable from dt = 0.5 fs. Because the velocity = 100 fs are indistinguishable from dt = 0.5 fs. Because the velocity
distribution systematically decreases with increasing timestep, the distribution systematically decreases with increasing timestep, the
method should not be used to generate properties that depend on the method should not be used to generate properties that depend on the
velocity distribution, such as the velocity autocorrelation function velocity distribution, such as the velocity auto-correlation function
(VACF). In this example, the velocity distribution at dt = 2.5fs (VACF). In this example, the velocity distribution at dt = 2.5fs
generates an average temperature of 220 K, instead of 300 K. generates an average temperature of 220 K, instead of 300 K.

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@ -362,7 +362,7 @@ The flip operation is described in more detail in the doc page for
"fix deform"_fix_deform.html. Both the barostat dynamics and the atom "fix deform"_fix_deform.html. Both the barostat dynamics and the atom
trajectories are unaffected by this operation. However, if a tilt trajectories are unaffected by this operation. However, if a tilt
factor is incremented by a large amount (1.5 times the box length) on factor is incremented by a large amount (1.5 times the box length) on
a single timestep, LAMMPS can not accomodate this event and will a single timestep, LAMMPS can not accommodate this event and will
terminate the simulation with an error. This error typically indicates terminate the simulation with an error. This error typically indicates
that there is something badly wrong with how the simulation was that there is something badly wrong with how the simulation was
constructed, such as specifying values of {Pstart} that are too far constructed, such as specifying values of {Pstart} that are too far

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@ -127,7 +127,7 @@ which lattice point; the lattice indices start from 0. An auxiliary
code, "latgen"_http://code.google.com/p/latgen, can be employed to code, "latgen"_http://code.google.com/p/latgen, can be employed to
generate the compatible map file for various crystals. generate the compatible map file for various crystals.
In case one simulates an aperiodic system, where the whole simulation In case one simulates a nonperiodic system, where the whole simulation
box is treated as a unit cell, one can set {map_file} as {GAMMA}, so box is treated as a unit cell, one can set {map_file} as {GAMMA}, so
that the mapping info will be generated internally and a file is not that the mapping info will be generated internally and a file is not
needed. In this case, the dynamical matrix at only the gamma-point needed. In this case, the dynamical matrix at only the gamma-point