forked from lijiext/lammps
more changes for correct and consistent spelling in the manual
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@ -19,7 +19,7 @@ barostat attempts to equilibrate the system to the requested T and/or
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P.
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P.
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Barostatting in LAMMPS is performed by "fixes"_fix.html. Two
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Barostatting in LAMMPS is performed by "fixes"_fix.html. Two
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barosttating methods are currently available: Nose-Hoover (npt and
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barostatting methods are currently available: Nose-Hoover (npt and
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nph) and Berendsen:
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nph) and Berendsen:
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"fix npt"_fix_nh.html
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"fix npt"_fix_nh.html
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@ -13,7 +13,7 @@ Kokkos is a templated C++ library that provides abstractions to allow
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a single implementation of an application kernel (e.g. a pair style)
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a single implementation of an application kernel (e.g. a pair style)
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to run efficiently on different kinds of hardware, such as GPUs, Intel
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to run efficiently on different kinds of hardware, such as GPUs, Intel
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Xeon Phis, or many-core CPUs. Kokkos maps the C++ kernel onto
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Xeon Phis, or many-core CPUs. Kokkos maps the C++ kernel onto
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different backend languages such as CUDA, OpenMP, or Pthreads. The
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different back end languages such as CUDA, OpenMP, or Pthreads. The
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Kokkos library also provides data abstractions to adjust (at compile
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Kokkos library also provides data abstractions to adjust (at compile
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time) the memory layout of data structures like 2d and 3d arrays to
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time) the memory layout of data structures like 2d and 3d arrays to
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optimize performance on different hardware. For more information on
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optimize performance on different hardware. For more information on
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@ -106,9 +106,9 @@ modification to the input script is needed. Alternatively, one can run
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with the KOKKOS package by editing the input script as described
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with the KOKKOS package by editing the input script as described
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below.
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below.
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NOTE: When using a single OpenMP thread, the Kokkos Serial backend (i.e.
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NOTE: When using a single OpenMP thread, the Kokkos Serial back end (i.e.
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Makefile.kokkos_mpi_only) will give better performance than the OpenMP
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Makefile.kokkos_mpi_only) will give better performance than the OpenMP
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backend (i.e. Makefile.kokkos_omp) because some of the overhead to make
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back end (i.e. Makefile.kokkos_omp) because some of the overhead to make
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the code thread-safe is removed.
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the code thread-safe is removed.
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NOTE: The default for the "package kokkos"_package.html command is to
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NOTE: The default for the "package kokkos"_package.html command is to
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@ -139,7 +139,7 @@ be enforced by compiling LAMMPS with the "-DLMP_KOKKOS_USE_ATOMICS"
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pre-processor flag. Most but not all Kokkos-enabled pair_styles support
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pre-processor flag. Most but not all Kokkos-enabled pair_styles support
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data duplication. Alternatively, full neighbor lists avoid the need for
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data duplication. Alternatively, full neighbor lists avoid the need for
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duplication or atomic operations but require more compute operations per
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duplication or atomic operations but require more compute operations per
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atom. When using the Kokkos Serial backend or the OpenMP backend with
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atom. When using the Kokkos Serial back end or the OpenMP back end with
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a single thread, no duplication or atomic operations are used. For CUDA
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a single thread, no duplication or atomic operations are used. For CUDA
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and half neighbor lists, the KOKKOS package always uses atomic operations.
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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
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"temp/uef"_compute_temp_uef.html -
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"temp/uef"_compute_temp_uef.html -
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"ti"_compute_ti.html - thermodynamic integration free energy values
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"ti"_compute_ti.html - thermodynamic integration free energy values
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"torque/chunk"_compute_torque_chunk.html - torque applied on each chunk
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"torque/chunk"_compute_torque_chunk.html - torque applied on each chunk
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"vacf"_compute_vacf.html - velocity-autocorrelation function of group of atoms
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"vacf"_compute_vacf.html - velocity auto-correlation function of group of atoms
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"vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk
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"vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk
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"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom
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"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom
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"xrd"_compute_xrd.html - :ul
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"xrd"_compute_xrd.html - :ul
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@ -82,11 +82,11 @@ first term in the equation for J above.
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The heat flux can be output every so many timesteps (e.g. via the
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The heat flux can be output every so many timesteps (e.g. via the
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"thermo_style custom"_thermo_style.html command). Then as a
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"thermo_style custom"_thermo_style.html command). Then as a
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post-processing operation, an autocorrelation can be performed, its
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post-processing operation, an auto-correlation can be performed, its
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integral estimated, and the Green-Kubo formula above evaluated.
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integral estimated, and the Green-Kubo formula above evaluated.
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The "fix ave/correlate"_fix_ave_correlate.html command can calculate
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The "fix ave/correlate"_fix_ave_correlate.html command can calculate
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the autocorrelation. The trap() function in the
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the auto-correlation. The trap() function in the
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"variable"_variable.html command can calculate the integral.
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"variable"_variable.html command can calculate the integral.
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An example LAMMPS input script for solid Ar is appended below. The
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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.
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Note however that you should use a different seed each time you
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Note however that you should use a different seed each time you
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restart, otherwise the same sequence of random numbers will be used
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restart, otherwise the same sequence of random numbers will be used
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each time, which might lead to stochastic synchronization and
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each time, which might lead to stochastic synchronization and
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subtle artefacts in the sampling.
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subtle artifacts in the sampling.
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This fix can ramp its target temperature over multiple runs, using the
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This fix can ramp its target temperature over multiple runs, using the
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{start} and {stop} keywords of the "run"_run.html command. See the
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{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.
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Note however that you should use a different seed each time you
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Note however that you should use a different seed each time you
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restart, otherwise the same sequence of random numbers will be used
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restart, otherwise the same sequence of random numbers will be used
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each time, which might lead to stochastic synchronization and
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each time, which might lead to stochastic synchronization and
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subtle artefacts in the sampling.
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subtle artifacts in the sampling.
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This fix can ramp its target temperature over multiple runs, using the
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This fix can ramp its target temperature over multiple runs, using the
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{start} and {stop} keywords of the "run"_run.html command. See the
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{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
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= 100 fs are indistinguishable from dt = 0.5 fs. Because the velocity
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= 100 fs are indistinguishable from dt = 0.5 fs. Because the velocity
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distribution systematically decreases with increasing timestep, the
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distribution systematically decreases with increasing timestep, the
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method should not be used to generate properties that depend on the
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method should not be used to generate properties that depend on the
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velocity distribution, such as the velocity autocorrelation function
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velocity distribution, such as the velocity auto-correlation function
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(VACF). In this example, the velocity distribution at dt = 2.5fs
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(VACF). In this example, the velocity distribution at dt = 2.5fs
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generates an average temperature of 220 K, instead of 300 K.
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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
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"fix deform"_fix_deform.html. Both the barostat dynamics and the atom
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"fix deform"_fix_deform.html. Both the barostat dynamics and the atom
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trajectories are unaffected by this operation. However, if a tilt
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trajectories are unaffected by this operation. However, if a tilt
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factor is incremented by a large amount (1.5 times the box length) on
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factor is incremented by a large amount (1.5 times the box length) on
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a single timestep, LAMMPS can not accomodate this event and will
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a single timestep, LAMMPS can not accommodate this event and will
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terminate the simulation with an error. This error typically indicates
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terminate the simulation with an error. This error typically indicates
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that there is something badly wrong with how the simulation was
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that there is something badly wrong with how the simulation was
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constructed, such as specifying values of {Pstart} that are too far
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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
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code, "latgen"_http://code.google.com/p/latgen, can be employed to
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code, "latgen"_http://code.google.com/p/latgen, can be employed to
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generate the compatible map file for various crystals.
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generate the compatible map file for various crystals.
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In case one simulates an aperiodic system, where the whole simulation
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In case one simulates a nonperiodic system, where the whole simulation
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box is treated as a unit cell, one can set {map_file} as {GAMMA}, so
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box is treated as a unit cell, one can set {map_file} as {GAMMA}, so
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that the mapping info will be generated internally and a file is not
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that the mapping info will be generated internally and a file is not
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needed. In this case, the dynamical matrix at only the gamma-point
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needed. In this case, the dynamical matrix at only the gamma-point
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