reorder punctuation and quotation characters for clarity

This commit is contained in:
Axel Kohlmeyer
2022-09-12 19:02:46 -04:00
parent 23595aa851
commit cc2b6a3565
83 changed files with 315 additions and 311 deletions

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@ -1373,7 +1373,7 @@ Bibliography
Zhu, Tajkhorshid, and Schulten, Biophys. J. 83, 154 (2002). Zhu, Tajkhorshid, and Schulten, Biophys. J. 83, 154 (2002).
**(Ziegler)** **(Ziegler)**
J.F. Ziegler, J. P. Biersack and U. Littmark, "The Stopping and Range of Ions in Matter," Volume 1, Pergamon, 1985. J.F. Ziegler, J. P. Biersack and U. Littmark, "The Stopping and Range of Ions in Matter", Volume 1, Pergamon, 1985.
**(Zimmerman2004)** **(Zimmerman2004)**
Zimmerman, JA; Webb, EB; Hoyt, JJ;. Jones, RE; Klein, PA; Bammann, DJ, "Calculation of stress in atomistic simulation." Special Issue of Modelling and Simulation in Materials Science and Engineering (2004),12:S319. Zimmerman, JA; Webb, EB; Hoyt, JJ;. Jones, RE; Klein, PA; Bammann, DJ, "Calculation of stress in atomistic simulation." Special Issue of Modelling and Simulation in Materials Science and Engineering (2004),12:S319.

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@ -276,7 +276,7 @@ the barostat as outlined in:
N. J. H. Dunn and W. G. Noid, "Bottom-up coarse-grained models that N. J. H. Dunn and W. G. Noid, "Bottom-up coarse-grained models that
accurately describe the structure, pressure, and compressibility of accurately describe the structure, pressure, and compressibility of
molecular liquids," J. Chem. Phys. 143, 243148 (2015). molecular liquids", J. Chem. Phys. 143, 243148 (2015).
**Authors:** Nicholas J. H. Dunn and Michael R. DeLyser (The **Authors:** Nicholas J. H. Dunn and Michael R. DeLyser (The
Pennsylvania State University) Pennsylvania State University)

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@ -495,7 +495,7 @@ run:
write_dump group-ID dumpstyle dumpfile arg1 arg2 ... write_dump group-ID dumpstyle dumpfile arg1 arg2 ...
Note that the specified restartfile and dumpfile names may contain Note that the specified restartfile and dumpfile names may contain
wild-card characters ("\*","%") as explained on the wild-card characters ("\*" or "%") as explained on the
:doc:`read_restart <read_restart>` and :doc:`write_dump <write_dump>` doc :doc:`read_restart <read_restart>` and :doc:`write_dump <write_dump>` doc
pages. The use of "%" means that a parallel restart file and/or pages. The use of "%" means that a parallel restart file and/or
parallel dump file can be read and/or written. Note that a filename parallel dump file can be read and/or written. Note that a filename

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@ -536,6 +536,6 @@ supported.
References References
"""""""""" """"""""""
* Brown, W.M., Carrillo, J.-M.Y., Mishra, B., Gavhane, N., Thakkar, F.M., De Kraker, A.R., Yamada, M., Ang, J.A., Plimpton, S.J., "Optimizing Classical Molecular Dynamics in LAMMPS," in Intel Xeon Phi Processor High Performance Programming: Knights Landing Edition, J. Jeffers, J. Reinders, A. Sodani, Eds. Morgan Kaufmann. * Brown, W.M., Carrillo, J.-M.Y., Mishra, B., Gavhane, N., Thakkar, F.M., De Kraker, A.R., Yamada, M., Ang, J.A., Plimpton, S.J., "Optimizing Classical Molecular Dynamics in LAMMPS", in Intel Xeon Phi Processor High Performance Programming: Knights Landing Edition, J. Jeffers, J. Reinders, A. Sodani, Eds. Morgan Kaufmann.
* Brown, W. M., Semin, A., Hebenstreit, M., Khvostov, S., Raman, K., Plimpton, S.J. `Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency. <http://dl.acm.org/citation.cfm?id=3014915>`_ 2016 High Performance Computing, Networking, Storage and Analysis, SC16: International Conference (pp. 82-95). * Brown, W. M., Semin, A., Hebenstreit, M., Khvostov, S., Raman, K., Plimpton, S.J. `Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency. <http://dl.acm.org/citation.cfm?id=3014915>`_ 2016 High Performance Computing, Networking, Storage and Analysis, SC16: International Conference (pp. 82-95).
* Brown, W.M., Carrillo, J.-M.Y., Gavhane, N., Thakkar, F.M., Plimpton, S.J. Optimizing Legacy Molecular Dynamics Software with Directive-Based Offload. Computer Physics Communications. 2015. 195: p. 95-101. * Brown, W.M., Carrillo, J.-M.Y., Gavhane, N., Thakkar, F.M., Plimpton, S.J. Optimizing Legacy Molecular Dynamics Software with Directive-Based Offload. Computer Physics Communications. 2015. 195: p. 95-101.

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@ -78,7 +78,7 @@ These values can be accessed by any command that uses global array
values from a compute as input. See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output values from a compute as input. See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
options. options.
The array values are "intensive." The array values will be in The array values are "intensive". The array values will be in
mass-velocity-distance :doc:`units <units>`. mass-velocity-distance :doc:`units <units>`.
Restrictions Restrictions

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@ -182,7 +182,7 @@ by any command that uses global values from a compute as input. See
the :doc:`Howto output <Howto_output>` doc page for an overview of the :doc:`Howto output <Howto_output>` doc page for an overview of
LAMMPS output options. LAMMPS output options.
The array values calculated by this compute are all "extensive." The array values calculated by this compute are all "extensive".
Restrictions Restrictions
"""""""""""" """"""""""""

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@ -49,7 +49,7 @@ accessed by indices 1--3 by any command that uses global vector values
from a compute as input. See the :doc:`Howto output <Howto_output>` doc from a compute as input. See the :doc:`Howto output <Howto_output>` doc
page for an overview of LAMMPS output options. page for an overview of LAMMPS output options.
The vector values are "intensive." The vector values will be in The vector values are "intensive". The vector values will be in
distance :doc:`units <units>`. distance :doc:`units <units>`.
Restrictions Restrictions

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@ -77,7 +77,7 @@ values can be accessed by any command that uses global array values
from a compute as input. See the :doc:`Howto output <Howto_output>` doc from a compute as input. See the :doc:`Howto output <Howto_output>` doc
page for an overview of LAMMPS output options. page for an overview of LAMMPS output options.
The array values are "intensive." The array values will be in The array values are "intensive". The array values will be in
distance :doc:`units <units>`. distance :doc:`units <units>`.
Restrictions Restrictions

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@ -54,7 +54,7 @@ the computed dipole moment and a global vector of length 3 with the
dipole vector. See the :doc:`Howto output <Howto_output>` page for dipole vector. See the :doc:`Howto output <Howto_output>` page for
an overview of LAMMPS output options. an overview of LAMMPS output options.
The computed values are "intensive." The array values will be in The computed values are "intensive". The array values will be in
dipole units (i.e., charge :doc:`units <units>` times distance dipole units (i.e., charge :doc:`units <units>` times distance
:doc:`units <units>`). :doc:`units <units>`).

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@ -86,7 +86,7 @@ chunk. These values can be accessed by any command that uses global
array values from a compute as input. See the :doc:`Howto output array values from a compute as input. See the :doc:`Howto output
<Howto_output>` page for an overview of LAMMPS output options. <Howto_output>` page for an overview of LAMMPS output options.
The array values are "intensive." The array values will be in The array values are "intensive". The array values will be in
dipole units (i.e., charge :doc:`units <units>` times distance dipole units (i.e., charge :doc:`units <units>` times distance
:doc:`units <units>`). :doc:`units <units>`).

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@ -48,7 +48,7 @@ used by any command that uses a global scalar value from a compute as
input. See the :doc:`Howto output <Howto_output>` page for an input. See the :doc:`Howto output <Howto_output>` page for an
overview of LAMMPS output options. overview of LAMMPS output options.
The scalar value calculated by this compute is "extensive." The The scalar value calculated by this compute is "extensive". The
scalar value will be in energy :doc:`units <units>`. scalar value will be in energy :doc:`units <units>`.
Restrictions Restrictions

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@ -48,7 +48,7 @@ of all the rigid bodies). This value can be used by any command that
uses a global scalar value from a compute as input. See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output uses a global scalar value from a compute as input. See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
options. options.
The scalar value calculated by this compute is "extensive." The The scalar value calculated by this compute is "extensive". The
scalar value will be in energy :doc:`units <units>`. scalar value will be in energy :doc:`units <units>`.
Restrictions Restrictions

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@ -44,7 +44,7 @@ used by any command that uses a global scalar value from a compute as
input. See the :doc:`Howto output <Howto_output>` page for an input. See the :doc:`Howto output <Howto_output>` page for an
overview of LAMMPS output options. overview of LAMMPS output options.
The scalar value calculated by this compute is "extensive." The The scalar value calculated by this compute is "extensive". The
scalar value will be in energy :doc:`units <units>`. scalar value will be in energy :doc:`units <units>`.
Restrictions Restrictions

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@ -40,7 +40,7 @@ further than the threshold distance.
If the system is undergoing significant center-of-mass motion, If the system is undergoing significant center-of-mass motion,
due to thermal motion, an external force, or an initial net momentum, due to thermal motion, an external force, or an initial net momentum,
then this compute will not be able to distinguish that motion from then this compute will not be able to distinguish that motion from
local atom displacements and may generate "false positives." local atom displacements and may generate "false positives".
Output info Output info
""""""""""" """""""""""
@ -50,7 +50,7 @@ used by any command that uses a global scalar value from a compute as
input. See the :doc:`Howto output <Howto_output>` page for an input. See the :doc:`Howto output <Howto_output>` page for an
overview of LAMMPS output options. overview of LAMMPS output options.
The scalar value calculated by this compute is "intensive." The The scalar value calculated by this compute is "intensive". The
scalar value will be a 0 or 1 as explained above. scalar value will be a 0 or 1 as explained above.
Restrictions Restrictions

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@ -299,7 +299,7 @@ These output results can be used by any command that uses a global
scalar or vector from a compute as input. See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output scalar or vector from a compute as input. See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
options. For example, the computed values can be averaged using :doc:`fix ave/time <fix_ave_time>`. options. For example, the computed values can be averaged using :doc:`fix ave/time <fix_ave_time>`.
The values calculated by this compute are "extensive." The values calculated by this compute are "extensive".
Restrictions Restrictions
"""""""""""" """"""""""""

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@ -140,7 +140,7 @@ vector values from a compute as input. See the
options. options.
Both the scalar and vector values calculated by this compute are Both the scalar and vector values calculated by this compute are
"extensive." The scalar value will be in energy :doc:`units <units>`. "extensive". The scalar value will be in energy :doc:`units <units>`.
The vector values will be in force :doc:`units <units>`. The vector values will be in force :doc:`units <units>`.
Restrictions Restrictions

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@ -69,7 +69,7 @@ vector values from a compute as input. See the :doc:`Howto output <Howto_output
options. options.
The scalar and vector values calculated by this compute are The scalar and vector values calculated by this compute are
"intensive." The scalar and vector values will be in distance and "intensive". The scalar and vector values will be in distance and
distance\ :math:`^2` :doc:`units <units>`, respectively. distance\ :math:`^2` :doc:`units <units>`, respectively.
Restrictions Restrictions

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@ -78,7 +78,7 @@ vector values from a compute as input. See the
options. options.
The vector values calculated by this compute are The vector values calculated by this compute are
"intensive." The first five vector values will be in "intensive". The first five vector values will be in
distance\ :math:`2` :doc:`units <units>` while the sixth one is dimensionless. distance\ :math:`2` :doc:`units <units>` while the sixth one is dimensionless.
Restrictions Restrictions

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@ -80,7 +80,7 @@ See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
output options. output options.
The array calculated by this compute is The array calculated by this compute is
"intensive." The first five columns will be in "intensive". The first five columns will be in
distance\ :math:`^2` :doc:`units <units>` while the sixth one is dimensionless. distance\ :math:`^2` :doc:`units <units>` while the sixth one is dimensionless.
Restrictions Restrictions

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@ -142,14 +142,14 @@ command that uses global vector values from a compute as input.
See the :doc:`Howto output <Howto_output>` documentation for an overview of See the :doc:`Howto output <Howto_output>` documentation for an overview of
LAMMPS output options. LAMMPS output options.
The vector values calculated by this compute are "extensive," meaning The vector values calculated by this compute are "extensive", meaning
they scale with the number of atoms in the simulation. They can be they scale with the number of atoms in the simulation. They can be
divided by the appropriate volume to get a flux, which would then be divided by the appropriate volume to get a flux, which would then be an
an "intensive" value, meaning independent of the number of atoms in "intensive" value, meaning independent of the number of atoms in the
the simulation. Note that if the compute is "all," then the simulation. Note that if the compute group is "all", then the
appropriate volume to divide by is the simulation box volume. appropriate volume to divide by is the simulation box volume. However,
However, if a sub-group is used, it should be the volume containing if a group with a subset of atoms is used, it should be the volume
those atoms. containing those atoms.
The vector values will be in energy\*velocity :doc:`units <units>`. Once The vector values will be in energy\*velocity :doc:`units <units>`. Once
divided by a volume the units will be that of flux, namely divided by a volume the units will be that of flux, namely

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@ -172,7 +172,7 @@ requested as arguments to the command (the potential energy, pressure and/or hea
capacity). The elements of the vector can be accessed by indices 1--n by any capacity). The elements of the vector can be accessed by indices 1--n by any
command that uses global vector values as input. See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output options. command that uses global vector values as input. See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output options.
The vector values calculated by this compute are "extensive." The The vector values calculated by this compute are "extensive". The
scalar value will be in energy :doc:`units <units>`. scalar value will be in energy :doc:`units <units>`.
Restrictions Restrictions

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@ -84,7 +84,7 @@ by any command that uses global array values from a compute as input. See the
:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
options. options.
The array values are "intensive." The array values will be in The array values are "intensive". The array values will be in
mass\*distance\ :math:`^2` :doc:`units <units>`. mass\*distance\ :math:`^2` :doc:`units <units>`.
Restrictions Restrictions

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@ -52,7 +52,7 @@ can be used by any command that uses a global scalar value from a
compute as input. See the :doc:`Howto output <Howto_output>` doc page compute as input. See the :doc:`Howto output <Howto_output>` doc page
for an overview of LAMMPS output options. for an overview of LAMMPS output options.
The scalar value calculated by this compute is "extensive." The The scalar value calculated by this compute is "extensive". The
scalar value will be in energy :doc:`units <units>`. scalar value will be in energy :doc:`units <units>`.
Restrictions Restrictions

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@ -48,7 +48,7 @@ global scalar value from a compute as input. See the
:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
options. options.
The scalar value calculated by this compute is "extensive." The The scalar value calculated by this compute is "extensive". The
scalar value will be in energy :doc:`units <units>`. scalar value will be in energy :doc:`units <units>`.
Restrictions Restrictions

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@ -37,7 +37,7 @@ length 3. This value can be used by any command that uses a global
vector value from a compute as input. See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output vector value from a compute as input. See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
options. options.
The vector value calculated by this compute is "extensive." The vector The vector value calculated by this compute is "extensive". The vector
value will be in mass\*velocity :doc:`units <units>`. value will be in mass\*velocity :doc:`units <units>`.
Restrictions Restrictions

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@ -105,7 +105,7 @@ accessed by indices 1--4 by any command that uses global vector values
from a compute as input. See the :doc:`Howto output <Howto_output>` doc from a compute as input. See the :doc:`Howto output <Howto_output>` doc
page for an overview of LAMMPS output options. page for an overview of LAMMPS output options.
The vector values are "intensive." The vector values will be in The vector values are "intensive". The vector values will be in
distance\ :math:`^2` :doc:`units <units>`. distance\ :math:`^2` :doc:`units <units>`.
Restrictions Restrictions

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@ -121,7 +121,7 @@ These values can be accessed by any command that uses global array values from
a compute as input. See the :doc:`Howto output <Howto_output>` page for an a compute as input. See the :doc:`Howto output <Howto_output>` page for an
overview of LAMMPS output options. overview of LAMMPS output options.
The array values are "intensive." The array values will be in The array values are "intensive". The array values will be in
distance\ :math:`^2` :doc:`units <units>`. distance\ :math:`^2` :doc:`units <units>`.
Restrictions Restrictions

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@ -67,7 +67,7 @@ accessed by indices 1--3 by any command that uses global vector values
from a compute as input. See the :doc:`Howto output <Howto_output>` doc from a compute as input. See the :doc:`Howto output <Howto_output>` doc
page for an overview of LAMMPS output options. page for an overview of LAMMPS output options.
The vector values are "intensive." The first vector value will be in The vector values are "intensive". The first vector value will be in
distance\ :math:`^2` :doc:`units <units>`, the second is in distance\ :math:`^2` :doc:`units <units>`, the second is in
distance\ :math:`^4` units, and the third is dimensionless. distance\ :math:`^4` units, and the third is dimensionless.

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@ -84,7 +84,7 @@ These values can be accessed by any command that uses global array
values from a compute as input. See the :doc:`Howto output <Howto_output>` values from a compute as input. See the :doc:`Howto output <Howto_output>`
page for an overview of LAMMPS output options. page for an overview of LAMMPS output options.
The array values are "intensive." The array values will be in The array values are "intensive". The array values will be in
velocity/distance :doc:`units <units>`. velocity/distance :doc:`units <units>`.
Restrictions Restrictions

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@ -27,7 +27,7 @@ Description
""""""""""" """""""""""
Define a computation that calculates the potential energy of the Define a computation that calculates the potential energy of the
entire system of atoms. The specified group must be "all." See the entire system of atoms. The specified group must be "all". See the
:doc:`compute pe/atom <compute_pe_atom>` command if you want per-atom :doc:`compute pe/atom <compute_pe_atom>` command if you want per-atom
energies. These per-atom values could be summed for a group of atoms energies. These per-atom values could be summed for a group of atoms
via the :doc:`compute reduce <compute_reduce>` command. via the :doc:`compute reduce <compute_reduce>` command.
@ -73,7 +73,7 @@ value can be used by any command that uses a global scalar value from
a compute as input. See the :doc:`Howto output <Howto_output>` doc page a compute as input. See the :doc:`Howto output <Howto_output>` doc page
for an overview of LAMMPS output options. for an overview of LAMMPS output options.
The scalar value calculated by this compute is "extensive." The The scalar value calculated by this compute is "extensive". The
scalar value will be in energy :doc:`units <units>`. scalar value will be in energy :doc:`units <units>`.
Restrictions Restrictions

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@ -73,5 +73,5 @@ none
.. _Mitchell: .. _Mitchell:
**(Mitchell)** Mitchell, "A non-local, ordinary-state-based **(Mitchell)** Mitchell, "A non-local, ordinary-state-based
viscoelasticity model for peridynamics," Sandia National Lab Report, viscoelasticity model for peridynamics", Sandia National Lab Report,
8064:1-28 (2011). 8064:1-28 (2011).

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@ -29,7 +29,7 @@ Description
""""""""""" """""""""""
Define a computation that calculates the pressure of the entire system Define a computation that calculates the pressure of the entire system
of atoms. The specified group must be "all." See the of atoms. The specified group must be "all". See the
:doc:`compute stress/atom <compute_stress_atom>` command if you want per-atom :doc:`compute stress/atom <compute_stress_atom>` command if you want per-atom
pressure (stress). These per-atom values could be summed for a group pressure (stress). These per-atom values could be summed for a group
of atoms via the :doc:`compute reduce <compute_reduce>` command. of atoms via the :doc:`compute reduce <compute_reduce>` command.
@ -115,7 +115,7 @@ LAMMPS starts up, as if this command were in the input script:
compute thermo_press all pressure thermo_temp compute thermo_press all pressure thermo_temp
where thermo_temp is the ID of a similarly defined compute of style where thermo_temp is the ID of a similarly defined compute of style
"temp." See the :doc:`thermo_style <thermo_style>` command for more details. "temp". See the :doc:`thermo_style <thermo_style>` command for more details.
---------- ----------
@ -137,7 +137,7 @@ The ordering of values in the symmetric pressure tensor is as follows:
:math:`p_{xz},` :math:`p_{yz}.` :math:`p_{xz},` :math:`p_{yz}.`
The scalar and vector values calculated by this compute are The scalar and vector values calculated by this compute are
"intensive." The scalar and vector values will be in pressure "intensive". The scalar and vector values will be in pressure
:doc:`units <units>`. :doc:`units <units>`.
Restrictions Restrictions

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@ -110,7 +110,7 @@ accessed by any command that uses global values from a compute as
input. See the :doc:`Howto output <Howto_output>` page for an input. See the :doc:`Howto output <Howto_output>` page for an
overview of LAMMPS output options. overview of LAMMPS output options.
The vector or array values are "intensive." The values will be The vector or array values are "intensive". The values will be
unitless or in the units discussed above. unitless or in the units discussed above.
Restrictions Restrictions

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@ -164,7 +164,7 @@ the type of the bond, from 1 to Nbtypes = # of bond types. The number
of bond types is defined in the data file read by the of bond types is defined in the data file read by the
:doc:`read_data <read_data>` command. :doc:`read_data <read_data>` command.
The attributes that start with "a," "d," and "i" refer to similar values The attributes that start with "a", "d", and "i" refer to similar values
for :doc:`angles <angle_style>`, :doc:`dihedrals <dihedral_style>`, and for :doc:`angles <angle_style>`, :doc:`dihedrals <dihedral_style>`, and
:doc:`impropers <improper_style>`. :doc:`impropers <improper_style>`.

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@ -166,7 +166,7 @@ by any command that uses a global values from a compute as input. See
the :doc:`Howto output <Howto_output>` page for an overview of the :doc:`Howto output <Howto_output>` page for an overview of
LAMMPS output options. LAMMPS output options.
The array values calculated by this compute are all "intensive." The array values calculated by this compute are all "intensive".
The first column of array values will be in distance The first column of array values will be in distance
:doc:`units <units>`. The :math:`g(r)` columns of array values are normalized :doc:`units <units>`. The :math:`g(r)` columns of array values are normalized

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@ -128,7 +128,7 @@ inputs to this fix by using the
:doc:`compute property/atom <compute_property_atom>` command and then specifying :doc:`compute property/atom <compute_property_atom>` command and then specifying
an input value from that compute. an input value from that compute.
If a value begins with "c\_," a compute ID must follow which has been If a value begins with "c\_", a compute ID must follow which has been
previously defined in the input script. Computes can generate previously defined in the input script. Computes can generate
per-atom or local quantities. See the individual per-atom or local quantities. See the individual
:doc:`compute <compute>` page for details. If no bracketed integer :doc:`compute <compute>` page for details. If no bracketed integer
@ -139,7 +139,7 @@ compute styles and :doc:`add them to LAMMPS <Modify>`. See the
discussion above for how :math:`I` can be specified with a wildcard asterisk discussion above for how :math:`I` can be specified with a wildcard asterisk
to effectively specify multiple values. to effectively specify multiple values.
If a value begins with "f\_," a fix ID must follow which has been If a value begins with "f\_", a fix ID must follow which has been
previously defined in the input script. Fixes can generate per-atom previously defined in the input script. Fixes can generate per-atom
or local quantities. See the individual :doc:`fix <fix>` page for or local quantities. See the individual :doc:`fix <fix>` page for
details. Note that some fixes only produce their values on certain details. Note that some fixes only produce their values on certain
@ -152,7 +152,7 @@ is used. Users can also write code for their own fix style and
:math:`I` can be specified with a wildcard asterisk to effectively specify :math:`I` can be specified with a wildcard asterisk to effectively specify
multiple values. multiple values.
If a value begins with "v\_," a variable name must follow which has If a value begins with "v\_", a variable name must follow which has
been previously defined in the input script. It must be an been previously defined in the input script. It must be an
:doc:`atom-style variable <variable>`. Atom-style variables can :doc:`atom-style variable <variable>`. Atom-style variables can
reference thermodynamic keywords and various per-atom attributes, or reference thermodynamic keywords and various per-atom attributes, or
@ -197,7 +197,7 @@ global vector of values, the length of which is equal to the number of
inputs specified. inputs specified.
As discussed below, for the *sum*, *sumabs*, and *sumsq* modes, the value(s) As discussed below, for the *sum*, *sumabs*, and *sumsq* modes, the value(s)
produced by this compute are all "extensive," meaning their value produced by this compute are all "extensive", meaning their value
scales linearly with the number of atoms involved. If normalized scales linearly with the number of atoms involved. If normalized
values are desired, this compute can be accessed by the values are desired, this compute can be accessed by the
:doc:`thermo_style custom <thermo_style>` command with :doc:`thermo_style custom <thermo_style>` command with
@ -218,9 +218,9 @@ compute as input. See the :doc:`Howto output <Howto_output>` doc page
for an overview of LAMMPS output options. for an overview of LAMMPS output options.
All the scalar or vector values calculated by this compute are All the scalar or vector values calculated by this compute are
"intensive," except when the *sum*, *sumabs*, or *sumsq* modes are used on "intensive", except when the *sum*, *sumabs*, or *sumsq* modes are used on
per-atom or local vectors, in which case the calculated values are per-atom or local vectors, in which case the calculated values are
"extensive." "extensive".
The scalar or vector values will be in whatever :doc:`units <units>` the The scalar or vector values will be in whatever :doc:`units <units>` the
quantities being reduced are in. quantities being reduced are in.

View File

@ -102,7 +102,7 @@ The commands below can be added to the examples/in.micelle script.
Imagine a collection of polymer chains or small molecules with Imagine a collection of polymer chains or small molecules with
hydrophobic end groups. All the hydrophobic (HP) atoms are assigned hydrophobic end groups. All the hydrophobic (HP) atoms are assigned
to a group called "phobic." to a group called "phobic".
These commands will assign a unique cluster ID to all HP atoms within These commands will assign a unique cluster ID to all HP atoms within
a specified distance of each other. A cluster will contain all HP a specified distance of each other. A cluster will contain all HP

View File

@ -114,7 +114,7 @@ This array can be output with :doc:`fix ave/time <fix_ave_time>`,
compute p all stress/cartesian x 0.1 compute p all stress/cartesian x 0.1
fix 2 all ave/time 100 1 100 c_p[*] file dump_p.out mode vector fix 2 all ave/time 100 1 100 c_p[*] file dump_p.out mode vector
The values calculated by this compute are "intensive." The stress The values calculated by this compute are "intensive". The stress
values will be in pressure :doc:`units <units>`. The number density values will be in pressure :doc:`units <units>`. The number density
values are in inverse volume :doc:`units <units>`. values are in inverse volume :doc:`units <units>`.

View File

@ -182,7 +182,7 @@ Output info
from individual atoms in both groups). from individual atoms in both groups).
Both the scalar and vector values calculated by this compute are Both the scalar and vector values calculated by this compute are
"extensive." "extensive".
Restrictions Restrictions
"""""""""""" """"""""""""

View File

@ -91,7 +91,7 @@ vector values from a compute as input. See the
:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
options. options.
The scalar value calculated by this compute is "intensive." The The scalar value calculated by this compute is "intensive". The
vector values are "extensive". vector values are "extensive".
The scalar value will be in temperature :doc:`units <units>`. The The scalar value will be in temperature :doc:`units <units>`. The

View File

@ -134,8 +134,8 @@ vector values from a compute as input.
See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
output options. output options.
The scalar value calculated by this compute is "intensive." The The scalar value calculated by this compute is "intensive". The
vector values are "extensive." vector values are "extensive".
The scalar value will be in temperature :doc:`units <units>`. The The scalar value will be in temperature :doc:`units <units>`. The
vector values will be in energy :doc:`units <units>`. vector values will be in energy :doc:`units <units>`.

View File

@ -117,8 +117,8 @@ vector values from a compute as input.
See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
output options. output options.
The scalar value calculated by this compute is "intensive." The The scalar value calculated by this compute is "intensive". The
vector values are "extensive." vector values are "extensive".
The scalar value will be in temperature :doc:`units <units>`. The scalar value will be in temperature :doc:`units <units>`.
The vector values will be in energy :doc:`units <units>`. The vector values will be in energy :doc:`units <units>`.

View File

@ -242,8 +242,8 @@ can be accessed by any command that uses global array values from a
compute as input. Again, see the :doc:`Howto output <Howto_output>` doc compute as input. Again, see the :doc:`Howto output <Howto_output>` doc
page for an overview of LAMMPS output options. page for an overview of LAMMPS output options.
The scalar value calculated by this compute is "intensive." The The scalar value calculated by this compute is "intensive". The
vector values are "extensive." The array values are "intensive." vector values are "extensive". The array values are "intensive".
The scalar value will be in temperature :doc:`units <units>`. The The scalar value will be in temperature :doc:`units <units>`. The
vector values will be in energy :doc:`units <units>`. The array values vector values will be in energy :doc:`units <units>`. The array values

View File

@ -87,8 +87,8 @@ vector values from a compute as input. See the
:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
options. options.
The scalar value calculated by this compute is "intensive." The The scalar value calculated by this compute is "intensive". The
vector values are "extensive." vector values are "extensive".
The scalar value will be in temperature :doc:`units <units>`. The scalar value will be in temperature :doc:`units <units>`.
The vector values will be in energy :doc:`units <units>`. The vector values will be in energy :doc:`units <units>`.

View File

@ -101,8 +101,8 @@ vector of length 6 (KE tensor), which can be accessed by indices 1--6.
These values can be used by any command that uses global scalar or These values can be used by any command that uses global scalar or
vector values from a compute as input. vector values from a compute as input.
The scalar value calculated by this compute is "intensive." The The scalar value calculated by this compute is "intensive". The
vector values are "extensive." vector values are "extensive".
The scalar value will be in temperature :doc:`units <units>`. The The scalar value will be in temperature :doc:`units <units>`. The
vector values will be in energy :doc:`units <units>`. vector values will be in energy :doc:`units <units>`.

View File

@ -134,7 +134,7 @@ vector values from a compute as input. See the
:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
options. options.
The scalar value calculated by this compute is "intensive." The The scalar value calculated by this compute is "intensive". The
vector values are "extensive". vector values are "extensive".
The scalar value will be in temperature :doc:`units <units>`. The scalar value will be in temperature :doc:`units <units>`.

View File

@ -53,8 +53,8 @@ vector values from a compute as input. See the
:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
options. options.
The scalar value calculated by this compute is "intensive." The The scalar value calculated by this compute is "intensive". The
vector values are "extensive." vector values are "extensive".
The scalar value will be in temperature :doc:`units <units>`. The The scalar value will be in temperature :doc:`units <units>`. The
vector values will be in energy :doc:`units <units>`. vector values will be in energy :doc:`units <units>`.

View File

@ -67,8 +67,8 @@ vector values from a compute as input. See the
options. options.
Both the scalar value and the first two values of the vector Both the scalar value and the first two values of the vector
calculated by this compute are "intensive." The other four vector values calculated by this compute are "intensive". The other four vector values
are "extensive." are "extensive".
Restrictions Restrictions
"""""""""""" """"""""""""

View File

@ -88,9 +88,9 @@ thermostatting.
Output info Output info
""""""""""" """""""""""
The scalar value calculated by this compute is "intensive," meaning it The scalar value calculated by this compute is "intensive", meaning it
is independent of the number of atoms in the simulation. The vector is independent of the number of atoms in the simulation. The vector
values are "extensive," meaning they scale with the number of atoms in values are "extensive", meaning they scale with the number of atoms in
the simulation. the simulation.
Restrictions Restrictions

View File

@ -94,8 +94,8 @@ vector values from a compute as input.
See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
output options. output options.
The scalar value calculated by this compute is "intensive." The The scalar value calculated by this compute is "intensive". The
vector values are "extensive." vector values are "extensive".
The scalar value will be in temperature :doc:`units <units>`. The The scalar value will be in temperature :doc:`units <units>`. The
vector values will be in energy :doc:`units <units>`. vector values will be in energy :doc:`units <units>`.

View File

@ -183,8 +183,8 @@ vector or array values from a compute as input. See the
:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
options. options.
The scalar value calculated by this compute is "intensive." The The scalar value calculated by this compute is "intensive". The
vector values are "extensive." The array values are "intensive." vector values are "extensive". The array values are "intensive".
The scalar value will be in temperature :doc:`units <units>`. The The scalar value will be in temperature :doc:`units <units>`. The
vector values will be in energy :doc:`units <units>`. The first column vector values will be in energy :doc:`units <units>`. The first column

View File

@ -106,8 +106,8 @@ vector values from a compute as input. See the
:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
options. options.
The scalar value calculated by this compute is "intensive." The The scalar value calculated by this compute is "intensive". The
vector values are "extensive." vector values are "extensive".
The scalar value will be in temperature :doc:`units <units>`. The The scalar value will be in temperature :doc:`units <units>`. The
vector values will be in energy :doc:`units <units>`. vector values will be in energy :doc:`units <units>`.

View File

@ -99,8 +99,8 @@ vector values from a compute as input. See the
:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
options. options.
The scalar value calculated by this compute is "intensive." The The scalar value calculated by this compute is "intensive". The
vector values are "extensive." vector values are "extensive".
The scalar value will be in temperature :doc:`units <units>`. The scalar value will be in temperature :doc:`units <units>`.
The vector values will be in energy :doc:`units <units>`. The vector values will be in energy :doc:`units <units>`.

View File

@ -46,8 +46,8 @@ vector values from a compute as input. See the
:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
options. options.
The scalar value calculated by this compute is "intensive." The The scalar value calculated by this compute is "intensive". The
vector values are "extensive." vector values are "extensive".
The scalar value will be in temperature :doc:`units <units>`. The The scalar value will be in temperature :doc:`units <units>`. The
vector values will be in energy :doc:`units <units>`. vector values will be in energy :doc:`units <units>`.

View File

@ -86,8 +86,8 @@ vector values from a compute as input. See the
:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
options. options.
The scalar value calculated by this compute is "intensive." The The scalar value calculated by this compute is "intensive". The
vector values are "extensive." vector values are "extensive".
The scalar value will be in temperature :doc:`units <units>`. The The scalar value will be in temperature :doc:`units <units>`. The
vector values will be in energy :doc:`units <units>`. vector values will be in energy :doc:`units <units>`.

View File

@ -122,8 +122,8 @@ vector values from a compute as input.
See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
output options. output options.
The scalar value calculated by this compute is "intensive." The The scalar value calculated by this compute is "intensive". The
vector values are "extensive." vector values are "extensive".
The scalar value will be in temperature :doc:`units <units>`. The The scalar value will be in temperature :doc:`units <units>`. The
vector values will be in energy :doc:`units <units>`. vector values will be in energy :doc:`units <units>`.

View File

@ -125,7 +125,7 @@ value can be used by any command that uses a global scalar value from
a compute as input. See the :doc:`Howto output <Howto_output>` doc page a compute as input. See the :doc:`Howto output <Howto_output>` doc page
for an overview of LAMMPS output options. for an overview of LAMMPS output options.
The scalar value calculated by this compute is "extensive." The scalar value calculated by this compute is "extensive".
The scalar value will be in energy :doc:`units <units>`. The scalar value will be in energy :doc:`units <units>`.

View File

@ -83,7 +83,7 @@ array values from a compute as input.
See the :doc:`Howto output <Howto_output>` doc page See the :doc:`Howto output <Howto_output>` doc page
for an overview of LAMMPS output options. for an overview of LAMMPS output options.
The array values are "intensive." The array values will be in The array values are "intensive". The array values will be in
force-distance :doc:`units <units>`. force-distance :doc:`units <units>`.
Restrictions Restrictions

View File

@ -66,7 +66,7 @@ accessed by indices 1--4 by any command that uses global vector values
from a compute as input. See the :doc:`Howto output <Howto_output>` doc from a compute as input. See the :doc:`Howto output <Howto_output>` doc
page for an overview of LAMMPS output options. page for an overview of LAMMPS output options.
The vector values are "intensive." The vector values will be in The vector values are "intensive". The vector values will be in
velocity\ :math:`^2` :doc:`units <units>`. velocity\ :math:`^2` :doc:`units <units>`.
Restrictions Restrictions

View File

@ -69,7 +69,7 @@ each chunk. These values can be accessed by any command that uses global array
values from a compute as input. See the :doc:`Howto output <Howto_output>` values from a compute as input. See the :doc:`Howto output <Howto_output>`
page for an overview of LAMMPS output options. page for an overview of LAMMPS output options.
The array values are "intensive." The array values will be in The array values are "intensive". The array values will be in
velocity :doc:`units <units>`. velocity :doc:`units <units>`.
Restrictions Restrictions

View File

@ -134,9 +134,9 @@ These values can be used by any command that uses global scalar or
vector values from a compute as input. vector values from a compute as input.
See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output options. See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output options.
The scalar value calculated by this compute is "intensive." The The scalar value calculated by this compute is "intensive". The
first six elements of vector values are "extensive," first six elements of vector values are "extensive",
and the seventh element of vector values is "intensive." and the seventh element of vector values is "intensive".
The scalar value will be in temperature :doc:`units <units>`. The scalar value will be in temperature :doc:`units <units>`.
The first six elements of vector values will be in energy :doc:`units <units>`. The first six elements of vector values will be in energy :doc:`units <units>`.

View File

@ -198,7 +198,7 @@ Voronoi volume, the second is the neighbor count, as described above
(read above for the output data in case the *occupation* keyword is (read above for the output data in case the *occupation* keyword is
specified). These values can be accessed by any command that uses specified). These values can be accessed by any command that uses
per-atom values from a compute as input. See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output per-atom values from a compute as input. See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
options. If the *peratom* keyword is set to "no," the per-atom array options. If the *peratom* keyword is set to "no", the per-atom array
is still created, but it is not accessible. is still created, but it is not accessible.
If the *edge_histo* keyword is used, then this compute generates a If the *edge_histo* keyword is used, then this compute generates a

View File

@ -219,7 +219,7 @@ The array can be accessed by any command that uses global values from
a compute as input. See the :doc:`Howto output <Howto_output>` doc page a compute as input. See the :doc:`Howto output <Howto_output>` doc page
for an overview of LAMMPS output options. for an overview of LAMMPS output options.
All array values calculated by this compute are "intensive." All array values calculated by this compute are "intensive".
Restrictions Restrictions
"""""""""""" """"""""""""

View File

@ -95,7 +95,7 @@ typically created via the :doc:`create_box <create_box>` command.
Before using this command, a lattice must also be defined using the Before using this command, a lattice must also be defined using the
:doc:`lattice <lattice>` command, unless you specify the *single* style :doc:`lattice <lattice>` command, unless you specify the *single* style
with units = box or the *random* style. For the remainder of this doc with units = box or the *random* style. For the remainder of this doc
page, a created atom or molecule is referred to as a "particle." page, a created atom or molecule is referred to as a "particle".
If created particles are individual atoms, they are assigned the If created particles are individual atoms, they are assigned the
specified atom *type*, though this can be altered via the *basis* specified atom *type*, though this can be altered via the *basis*
@ -352,7 +352,7 @@ As an example, these commands can be used in a 2d simulation, to
create a sinusoidal surface. Note that the surface is "rough" due to create a sinusoidal surface. Note that the surface is "rough" due to
individual lattice points being "above" or "below" the mathematical individual lattice points being "above" or "below" the mathematical
expression for the sinusoidal curve. If a finer lattice were used, expression for the sinusoidal curve. If a finer lattice were used,
the sinusoid would appear to be "smoother." Also note the use of the the sinusoid would appear to be "smoother". Also note the use of the
"xlat" and "ylat" :doc:`thermo_style <thermo_style>` keywords, which "xlat" and "ylat" :doc:`thermo_style <thermo_style>` keywords, which
converts lattice spacings to distance. converts lattice spacings to distance.

View File

@ -224,30 +224,29 @@ page for details.
The *atom/gz*, *cfg/gz*, *custom/gz*, *local/gz*, and *xyz/gz* styles The *atom/gz*, *cfg/gz*, *custom/gz*, *local/gz*, and *xyz/gz* styles
are identical in command syntax to the corresponding styles without are identical in command syntax to the corresponding styles without
"gz," however, they generate compressed files using the zlib "gz", however, they generate compressed files using the zlib
library. Thus the filename suffix ".gz" is mandatory. This is an library. Thus the filename suffix ".gz" is mandatory. This is an
alternative approach to writing compressed files via a pipe, as done alternative approach to writing compressed files via a pipe, as done by
by the regular dump styles, which may be required on clusters where the regular dump styles, which may be required on clusters where the
the interface to the high-speed network disallows using the fork() interface to the high-speed network disallows using the fork() library
library call (which is needed for a pipe). For the remainder of this call (which is needed for a pipe). For the remainder of this page, you
page, you should thus consider the *atom* and *atom/gz* styles should thus consider the *atom* and *atom/gz* styles (etc.) to be
(etc.) to be inter-changeable, with the exception of the required inter-changeable, with the exception of the required filename suffix.
filename suffix.
Similarly, the *atom/zstd*, *cfg/zstd*, *custom/zstd*, *local/zstd*, Similarly, the *atom/zstd*, *cfg/zstd*, *custom/zstd*, *local/zstd*, and
and *xyz/zstd* styles are identical to the gz styles, but use the Zstd *xyz/zstd* styles are identical to the gz styles, but use the Zstd
compression library instead and require the ".zst" suffix. See the compression library instead and require the ".zst" suffix. See the
:doc:`dump_modify <dump_modify>` page for details on how to control :doc:`dump_modify <dump_modify>` page for details on how to control the
the compression level in both variants. compression level in both variants.
As explained below, the *atom/mpiio*, *cfg/mpiio*, *custom/mpiio*, and As explained below, the *atom/mpiio*, *cfg/mpiio*, *custom/mpiio*, and
*xyz/mpiio* styles are identical in command syntax and in the format *xyz/mpiio* styles are identical in command syntax and in the format of
of the dump files they create, to the corresponding styles without the dump files they create, to the corresponding styles without "mpiio",
"mpiio," except the single dump file they produce is written in except the single dump file they produce is written in parallel via the
parallel via the MPI-IO library. For the remainder of this page, MPI-IO library. For the remainder of this page, you should thus
you should thus consider the *atom* and *atom/mpiio* styles (etc.) to consider the *atom* and *atom/mpiio* styles (etc.) to be
be inter-changeable. The one exception is how the filename is inter-changeable. The one exception is how the filename is specified
specified for the MPI-IO styles, as explained below. for the MPI-IO styles, as explained below.
.. warning:: .. warning::
@ -434,7 +433,7 @@ Below is an example for a YAML format dump created by the following commands.
dump out all yaml 100 dump.yaml id type x y z vx vy vz ix iy iz dump out all yaml 100 dump.yaml id type x y z vx vy vz ix iy iz
dump_modify out time yes units yes thermo yes format 1 %5d format "% 10.6e" dump_modify out time yes units yes thermo yes format 1 %5d format "% 10.6e"
The tags "time," "units," and "thermo" are optional and enabled by the The tags "time", "units", and "thermo" are optional and enabled by the
dump_modify command. The list under the "box" tag has three lines for dump_modify command. The list under the "box" tag has three lines for
orthogonal boxes and four lines for triclinic boxes, where the first three are orthogonal boxes and four lines for triclinic boxes, where the first three are
the box boundaries and the fourth the three tilt factors (:math:`xy`, the box boundaries and the fourth the three tilt factors (:math:`xy`,
@ -553,15 +552,14 @@ package installed, viz.,
make yes-mpiio # installs the MPIIO package make yes-mpiio # installs the MPIIO package
make mpi # build LAMMPS for your platform make mpi # build LAMMPS for your platform
Second, use a dump filename which contains ".mpiio." Note that it Second, use a dump filename which contains ".mpiio". Note that it does
does not have to end in ".mpiio," just contain those characters. not have to end in ".mpiio", just contain those characters. Unlike
Unlike MPI-IO restart files, which must be both written and read using MPI-IO restart files, which must be both written and read using MPI-IO,
MPI-IO, the dump files produced by these MPI-IO styles are identical the dump files produced by these MPI-IO styles are identical in format
in format to the files produced by their non-MPI-IO style to the files produced by their non-MPI-IO style counterparts. This
counterparts. This means you can write a dump file using MPI-IO and means you can write a dump file using MPI-IO and use the :doc:`read_dump
use the :doc:`read_dump <read_dump>` command or perform other <read_dump>` command or perform other post-processing, just as if the
post-processing, just as if the dump file was not written using dump file was not written using MPI-IO.
MPI-IO.
.. warning:: .. warning::
@ -570,37 +568,40 @@ MPI-IO.
Note that MPI-IO dump files are one large file which all processors Note that MPI-IO dump files are one large file which all processors
write to. You thus cannot use the "%" wildcard character described write to. You thus cannot use the "%" wildcard character described
above in the filename since that specifies generation of multiple above in the filename since that specifies generation of multiple files.
files. You can use the ".bin" or ".lammpsbin" suffix described below in an You can use the ".bin" or ".lammpsbin" suffix described below in an
MPI-IO dump file; again this file will be written in parallel and have the MPI-IO dump file; again this file will be written in parallel and have
same binary format as if it were written without MPI-IO. the same binary format as if it were written without MPI-IO.
If the filename ends with ".bin" or ".lammpsbin," the dump file (or files, if If the filename ends with ".bin" or ".lammpsbin", the dump file (or
"\*" or "%" is also used) is written in binary format. A binary dump file files, if "\*" or "%" is also used) is written in binary format. A
will be about the same size as a text version, but will typically binary dump file will be about the same size as a text version, but will
write out much faster. Of course, when post-processing, you will need typically write out much faster. Of course, when post-processing, you
to convert it back to text format (see the :ref:`binary2txt tool <binary>`) or will need to convert it back to text format (see the :ref:`binary2txt
write your own code to read the binary file. The format of the binary file can tool <binary>`) or write your own code to read the binary file. The
be understood by looking at the :file:`tools/binary2txt.cpp` file. This option format of the binary file can be understood by looking at the
is only available for the *atom* and *custom* styles. :file:`tools/binary2txt.cpp` file. This option is only available for
the *atom* and *custom* styles.
If the filename ends with ".gz," the dump file (or files, if "\*" or "%" If the filename ends with ".gz", the dump file (or files, if "\*" or "%"
is also used) is written in gzipped format. A gzipped dump file will be about is also used) is written in gzipped format. A gzipped dump file will be
:math:`3\times` smaller than the text version, but will also take longer about :math:`3\times` smaller than the text version, but will also take
to write. This option is not available for the *dcd* and *xtc* styles. longer to write. This option is not available for the *dcd* and *xtc*
styles.
---------- ----------
Note that in the discussion which follows, for styles which can Note that in the discussion which follows, for styles which can
reference values from a compute or fix or custom atom property, like reference values from a compute or fix or custom atom property, like the
the *custom*\ , *cfg*\ , or *local* styles, the bracketed index :math:`i` can *custom*\ , *cfg*\ , or *local* styles, the bracketed index :math:`i`
be specified using a wildcard asterisk with the index to effectively can be specified using a wildcard asterisk with the index to effectively
specify multiple values. This takes the form "\*" or "\*n" or "m\*" specify multiple values. This takes the form "\*" or "\*n" or "m\*" or
or "m\*n." If :math:`N` is the number of columns in the array, then an "m\*n". If :math:`N` is the number of columns in the array, then an
asterisk with no numeric values means all column indices from 1 to :math:`N`. asterisk with no numeric values means all column indices from 1 to
A leading asterisk means all indices from 1 to n (inclusive). A :math:`N`. A leading asterisk means all indices from 1 to n
trailing asterisk means all indices from m to :math:`N` (inclusive). A middle (inclusive). A trailing asterisk means all indices from m to :math:`N`
asterisk means all indices from m to n (inclusive). (inclusive). A middle asterisk means all indices from m to n
(inclusive).
Using a wildcard is the same as if the individual columns of the array Using a wildcard is the same as if the individual columns of the array
had been listed one by one. For example, these two dump commands are had been listed one by one. For example, these two dump commands are
@ -679,37 +680,38 @@ The *id*, *mol*, *proc*, *procp1*, *type*, *element*, *mass*, *vx*,
*Id* is the atom ID. *Mol* is the molecule ID, included in the data *Id* is the atom ID. *Mol* is the molecule ID, included in the data
file for molecular systems. *Proc* is the ID of the processor (0 to file for molecular systems. *Proc* is the ID of the processor (0 to
:math:`N_\text{procs}-1`) that currently owns the atom. :math:`N_\text{procs}-1`) that currently owns the atom. *Procp1* is the
*Procp1* is the proc ID+1, which can be convenient in place of a *type* proc ID+1, which can be convenient in place of a *type* attribute (1 to
attribute (1 to :math:`N_\text{types}`) for coloring atoms in a visualization :math:`N_\text{types}`) for coloring atoms in a visualization program.
program. *Type* is the atom type (1 to :math:`N_\text{types}`). *Element* is *Type* is the atom type (1 to :math:`N_\text{types}`). *Element* is
typically the chemical name of an element, which you must assign to each type typically the chemical name of an element, which you must assign to each
via the :doc:`dump_modify element <dump_modify>` command. More generally, it type via the :doc:`dump_modify element <dump_modify>` command. More
can be any string you wish to associated with an atom type. *Mass* is the atom generally, it can be any string you wish to associated with an atom
mass. The quantities *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, and *q* are components type. *Mass* is the atom mass. The quantities *vx*, *vy*, *vz*, *fx*,
of atom velocity and force and atomic charge. *fy*, *fz*, and *q* are components of atom velocity and force and atomic
charge.
There are several options for outputting atom coordinates. The *x*, There are several options for outputting atom coordinates. The *x*,
*y*, and *z* attributes write atom coordinates "unscaled," in the *y*, and *z* attributes write atom coordinates "unscaled", in the
appropriate distance :doc:`units <units>` (:math:`\mathrm{\mathring A}`, appropriate distance :doc:`units <units>` (:math:`\mathrm{\mathring A}`,
:math:`\sigma`, etc.). Use *xs*, *ys*, and *zs* if you want the coordinates :math:`\sigma`, etc.). Use *xs*, *ys*, and *zs* if you want the
"scaled" to the box size so that each value is 0.0 to 1.0. If the simulation coordinates "scaled" to the box size so that each value is 0.0 to 1.0.
box is triclinic (tilted), then all atom coords will still be between 0.0 and If the simulation box is triclinic (tilted), then all atom coords will
1.0. The actual unscaled :math:`(x,y,z)` coordinate is still be between 0.0 and 1.0. The actual unscaled :math:`(x,y,z)`
:math:`x_s a + y_s b + z_s c`, where :math:`(a,b,c)` are the non-orthogonal coordinate is :math:`x_s a + y_s b + z_s c`, where :math:`(a,b,c)` are
vectors of the simulation box edges, as discussed on the the non-orthogonal vectors of the simulation box edges, as discussed on
:doc:`Howto triclinic <Howto_triclinic>` page. the :doc:`Howto triclinic <Howto_triclinic>` page.
Use *xu*, *yu*, and *zu* if you want the coordinates "unwrapped" by the Use *xu*, *yu*, and *zu* if you want the coordinates "unwrapped" by the
image flags for each atom. Unwrapped means that if the atom has image flags for each atom. Unwrapped means that if the atom has passed
passed through a periodic boundary one or more times, the value is through a periodic boundary one or more times, the value is printed for
printed for what the coordinate would be if it had not been wrapped what the coordinate would be if it had not been wrapped back into the
back into the periodic box. Note that using *xu*, *yu*, and *zu* means periodic box. Note that using *xu*, *yu*, and *zu* means that the
that the coordinate values may be far outside the box bounds printed coordinate values may be far outside the box bounds printed with the
with the snapshot. Using *xsu*, *ysu*, and *zsu* is similar to using snapshot. Using *xsu*, *ysu*, and *zsu* is similar to using *xu*, *yu*,
*xu*, *yu*, and *zu*, except that the unwrapped coordinates are scaled by and *zu*, except that the unwrapped coordinates are scaled by the box
the box size. Atoms that have passed through a periodic boundary will size. Atoms that have passed through a periodic boundary will have the
have the corresponding coordinate increased or decreased by 1.0. corresponding coordinate increased or decreased by 1.0.
The image flags can be printed directly using the *ix*, *iy*, and *iz* The image flags can be printed directly using the *ix*, *iy*, and *iz*
attributes. For periodic dimensions, they specify which image of the attributes. For periodic dimensions, they specify which image of the
@ -721,8 +723,8 @@ periodic boundaries during the simulation.
The *mux*, *muy*, and *muz* attributes are specific to dipolar systems The *mux*, *muy*, and *muz* attributes are specific to dipolar systems
defined with an atom style of *dipole*\ . They give the orientation of defined with an atom style of *dipole*\ . They give the orientation of
the atom's point dipole moment. The *mu* attribute gives the the atom's point dipole moment. The *mu* attribute gives the magnitude
magnitude of the atom's dipole moment. of the atom's dipole moment.
The *radius* and *diameter* attributes are specific to spherical The *radius* and *diameter* attributes are specific to spherical
particles that have a finite size, such as those defined with an atom particles that have a finite size, such as those defined with an atom
@ -736,17 +738,17 @@ The *angmomx*, *angmomy*, and *angmomz* attributes are specific to
finite-size aspherical particles that have an angular momentum. Only finite-size aspherical particles that have an angular momentum. Only
the *ellipsoid* atom style defines this quantity. the *ellipsoid* atom style defines this quantity.
The *tqx*, *tqy*, and *tqz* attributes are for finite-size particles that The *tqx*, *tqy*, and *tqz* attributes are for finite-size particles
can sustain a rotational torque due to interactions with other that can sustain a rotational torque due to interactions with other
particles. particles.
The *c_ID* and *c_ID[I]* attributes allow per-atom vectors or arrays The *c_ID* and *c_ID[I]* attributes allow per-atom vectors or arrays
calculated by a :doc:`compute <compute>` to be output. The ID in the calculated by a :doc:`compute <compute>` to be output. The ID in the
attribute should be replaced by the actual ID of the compute that has attribute should be replaced by the actual ID of the compute that has
been defined previously in the input script. See the been defined previously in the input script. See the :doc:`compute
:doc:`compute <compute>` command for details. There are computes for <compute>` command for details. There are computes for calculating the
calculating the per-atom energy, stress, centro-symmetry parameter, per-atom energy, stress, centro-symmetry parameter, and coordination
and coordination number of individual atoms. number of individual atoms.
Note that computes which calculate global or local quantities, as Note that computes which calculate global or local quantities, as
opposed to per-atom quantities, cannot be output in a dump custom opposed to per-atom quantities, cannot be output in a dump custom
@ -754,39 +756,39 @@ command. Instead, global quantities can be output by the
:doc:`thermo_style custom <thermo_style>` command, and local quantities :doc:`thermo_style custom <thermo_style>` command, and local quantities
can be output by the dump local command. can be output by the dump local command.
If *c_ID* is used as a attribute, then the per-atom vector calculated If *c_ID* is used as a attribute, then the per-atom vector calculated by
by the compute is printed. If *c_ID[i]* is used, then :math:`i` must be in the compute is printed. If *c_ID[i]* is used, then :math:`i` must be in
the range from 1 to :math:`M`, which will print the :math:`i`\ th column of the the range from 1 to :math:`M`, which will print the :math:`i`\ th column
per-atom array with :math:`M` columns calculated by the compute. See the of the per-atom array with :math:`M` columns calculated by the compute.
discussion above for how :math:`i` can be specified with a wildcard asterisk to See the discussion above for how :math:`i` can be specified with a
effectively specify multiple values. wildcard asterisk to effectively specify multiple values.
The *f_ID* and *f_ID[I]* attributes allow vector or array per-atom The *f_ID* and *f_ID[I]* attributes allow vector or array per-atom
quantities calculated by a :doc:`fix <fix>` to be output. The ID in quantities calculated by a :doc:`fix <fix>` to be output. The ID in the
the attribute should be replaced by the actual ID of the fix that has attribute should be replaced by the actual ID of the fix that has been
been defined previously in the input script. The :doc:`fix ave/atom defined previously in the input script. The :doc:`fix ave/atom
<fix_ave_atom>` command is one that calculates per-atom quantities. <fix_ave_atom>` command is one that calculates per-atom quantities.
Since it can time-average per-atom quantities produced by any Since it can time-average per-atom quantities produced by any
:doc:`compute <compute>`, :doc:`fix <fix>`, or atom-style :doc:`compute <compute>`, :doc:`fix <fix>`, or atom-style :doc:`variable
:doc:`variable <variable>`, this allows those time-averaged results to <variable>`, this allows those time-averaged results to be written to a
be written to a dump file. dump file.
If *f_ID* is used as a attribute, then the per-atom vector calculated If *f_ID* is used as a attribute, then the per-atom vector calculated by
by the fix is printed. If *f_ID[i]* is used, then :math:`i` must be in the the fix is printed. If *f_ID[i]* is used, then :math:`i` must be in the
range from 1 to :math:`M`, which will print the :math:`i`\ th column of the range from 1 to :math:`M`, which will print the :math:`i`\ th column of
per-atom array with :math:`M` columns calculated by the fix. See the the per-atom array with :math:`M` columns calculated by the fix. See
discussion above for how :math:`i` can be specified with a wildcard asterisk the discussion above for how :math:`i` can be specified with a wildcard
to effectively specify multiple values. asterisk to effectively specify multiple values.
The *v_name* attribute allows per-atom vectors calculated by a The *v_name* attribute allows per-atom vectors calculated by a
:doc:`variable <variable>` to be output. The name in the attribute :doc:`variable <variable>` to be output. The name in the attribute
should be replaced by the actual name of the variable that has been should be replaced by the actual name of the variable that has been
defined previously in the input script. Only an atom-style variable defined previously in the input script. Only an atom-style variable can
can be referenced, since it is the only style that generates per-atom be referenced, since it is the only style that generates per-atom
values. Variables of style *atom* can reference individual atom values. Variables of style *atom* can reference individual atom
attributes, per-atom attributes, thermodynamic keywords, or invoke attributes, per-atom attributes, thermodynamic keywords, or invoke other
other computes, fixes, or variables when they are evaluated, so this computes, fixes, or variables when they are evaluated, so this is a very
is a very general means of creating quantities to output to a dump file. general means of creating quantities to output to a dump file.
The *i_name*, *d_name*, *i2_name*, *d2_name* attributes refer to The *i_name*, *d_name*, *i2_name*, *d2_name* attributes refer to
per-atom integer and floating-point vectors or arrays that have been per-atom integer and floating-point vectors or arrays that have been
@ -794,10 +796,11 @@ added via the :doc:`fix property/atom <fix_property_atom>` command.
When that command is used specific names are given to each attribute When that command is used specific names are given to each attribute
which are the "name" portion of these keywords. For arrays *i2_name* which are the "name" portion of these keywords. For arrays *i2_name*
and *d2_name*, the column of the array must also be included following and *d2_name*, the column of the array must also be included following
the name in brackets (e.g., d2_xyz[i], i2_mySpin[i], where :math:`i` is in the the name in brackets (e.g., d2_xyz[i], i2_mySpin[i], where :math:`i` is
range from 1 to :math:`M`, where :math:`M` is the number of columns in the in the range from 1 to :math:`M`, where :math:`M` is the number of
custom array). See the discussion above for how :math:`i` can be specified with columns in the custom array). See the discussion above for how :math:`i`
a wildcard asterisk to effectively specify multiple values. can be specified with a wildcard asterisk to effectively specify
multiple values.
See the :doc:`Modify <Modify>` page for information on how to add See the :doc:`Modify <Modify>` page for information on how to add
new compute and fix styles to LAMMPS to calculate per-atom quantities new compute and fix styles to LAMMPS to calculate per-atom quantities

View File

@ -196,8 +196,8 @@ Only atoms in the specified group are rendered in the image. The
alter what atoms are included in the image. alter what atoms are included in the image.
The filename suffix determines whether a JPEG, PNG, or PPM file is The filename suffix determines whether a JPEG, PNG, or PPM file is
created with the *image* dump style. If the suffix is ".jpg" or created with the *image* dump style. If the suffix is ".jpg" or
".jpeg," then a `JPEG format <jpeg_format_>`_ file is created, if the ".jpeg", then a `JPEG format <jpeg_format_>`_ file is created, if the
suffix is ".png," then a `PNG format <png_format_>`_ is created, else suffix is ".png", then a `PNG format <png_format_>`_ is created, else
a `PPM (aka NETPBM) format <ppm_format_>`_ file is created. a `PPM (aka NETPBM) format <ppm_format_>`_ file is created.
The JPEG and PNG files are binary; PPM has a text mode header followed The JPEG and PNG files are binary; PPM has a text mode header followed
by binary data. JPEG images have lossy compression, PNG has lossless by binary data. JPEG images have lossy compression, PNG has lossless
@ -261,7 +261,7 @@ atoms rendered in the image. They can be any atom attribute defined
for the :doc:`dump custom <dump>` command, including *type* and for the :doc:`dump custom <dump>` command, including *type* and
*element*\ . This includes per-atom quantities calculated by a *element*\ . This includes per-atom quantities calculated by a
:doc:`compute <compute>`, :doc:`fix <fix>`, or :doc:`variable <variable>`, :doc:`compute <compute>`, :doc:`fix <fix>`, or :doc:`variable <variable>`,
which are prefixed by "c\_," "f\_," or "v\_," respectively. Note that the which are prefixed by "c\_", "f\_", or "v\_", respectively. Note that the
*diameter* setting can be overridden with a numeric value applied to *diameter* setting can be overridden with a numeric value applied to
all atoms by the optional *adiam* keyword. all atoms by the optional *adiam* keyword.
@ -297,18 +297,18 @@ and sizes used by the `AtomEye <atomeye_>`_ visualization package.
If other atom attributes are used for the *color* or *diameter* If other atom attributes are used for the *color* or *diameter*
settings, they are interpreted in the following way. settings, they are interpreted in the following way.
If "vx," for example, is used as the *color* setting, then the color If "vx", for example, is used as the *color* setting, then the color
of the atom will depend on the x-component of its velocity. The of the atom will depend on the x-component of its velocity. The
association of a per-atom value with a specific color is determined by association of a per-atom value with a specific color is determined by
a "color map," which can be specified via the dump_modify command, as a "color map", which can be specified via the dump_modify command, as
described below. The basic idea is that the atom-attribute will be described below. The basic idea is that the atom-attribute will be
within a range of values, and every value within the range is mapped within a range of values, and every value within the range is mapped
to a specific color. Depending on how the color map is defined, that to a specific color. Depending on how the color map is defined, that
mapping can take place via interpolation so that a value of -3.2 is mapping can take place via interpolation so that a value of -3.2 is
halfway between "red" and "blue," or discretely so that the value of halfway between "red" and "blue", or discretely so that the value of
-3.2 is "orange". -3.2 is "orange".
If "vx," for example, is used as the *diameter* setting, then the atom If "vx", for example, is used as the *diameter* setting, then the atom
will be rendered using the x-component of its velocity as the will be rendered using the x-component of its velocity as the
diameter. If the per-atom value <= 0.0, them the atom will not be diameter. If the per-atom value <= 0.0, them the atom will not be
drawn. Note that finite-size spherical particles, as defined by drawn. Note that finite-size spherical particles, as defined by
@ -792,14 +792,14 @@ increasing values. Note that numeric values can be specified either
as absolute numbers or as fractions (0.0 to 1.0) of the range, as absolute numbers or as fractions (0.0 to 1.0) of the range,
depending on the "a" or "f" in the style setting for the color map. depending on the "a" or "f" in the style setting for the color map.
Here is how the entries are used to determine the color of an Here is how the entries are used to determine the color of an individual
individual atom, given the value :math:`X` of its atom attribute. atom, given the value :math:`X` of its atom attribute. :math:`X` will
:math:`X` will fall between 2 of the entry values. The color of the atom is fall between 2 of the entry values. The color of the atom is linearly
linearly interpolated (in each of the RGB values) between the 2 colors interpolated (in each of the RGB values) between the 2 colors associated
associated with those entries. For example, if :math:`X = -5.0` and the two with those entries. For example, if :math:`X = -5.0` and the two
surrounding entries are "red" at :math:`-10.0` and "blue" at :math:`0.0`, surrounding entries are "red" at :math:`-10.0` and "blue" at
then the atom's color will be halfway between "red" and "blue," which happens :math:`0.0`, then the atom's color will be halfway between "red" and
to be "purple." "blue", which happens to be "purple".
For discrete color maps, each entry has a *lo* and *hi* value and a For discrete color maps, each entry has a *lo* and *hi* value and a
*color*\ . The *lo* and *hi* settings are either numbers within the *color*\ . The *lo* and *hi* settings are either numbers within the
@ -807,19 +807,18 @@ range of values or *lo* can be *min* or *hi* can be *max*\ . The *lo*
and *hi* settings of the last entry must be *min* and *max*\ . Other and *hi* settings of the last entry must be *min* and *max*\ . Other
entries can have any *lo* and *hi* values and the sub-ranges of entries can have any *lo* and *hi* values and the sub-ranges of
different values can overlap. Note that numeric *lo* and *hi* values different values can overlap. Note that numeric *lo* and *hi* values
can be specified either as absolute numbers or as fractions (0.0 to can be specified either as absolute numbers or as fractions (0.0 to 1.0)
1.0) of the range, depending on the "a" or "f" in the style setting of the range, depending on the "a" or "f" in the style setting for the
for the color map. color map.
Here is how the entries are used to determine the color of an Here is how the entries are used to determine the color of an individual
individual atom, given the value X of its atom attribute. The entries atom, given the value X of its atom attribute. The entries are scanned
are scanned from first to last. The first time that *lo* <= X <= from first to last. The first time that *lo* <= X <= *hi*, X is
*hi*, X is assigned the color associated with that entry. You can assigned the color associated with that entry. You can think of the
think of the last entry as assigning a default color (since it will last entry as assigning a default color (since it will always be matched
always be matched by X), and the earlier entries as colors that by X), and the earlier entries as colors that override the default.
override the default. Also note that no interpolation of a color RGB Also note that no interpolation of a color RGB is done. All atoms will
is done. All atoms will be drawn with one of the colors in the list be drawn with one of the colors in the list of entries.
of entries.
For sequential color maps, each entry has only a *color*\ . Here is how For sequential color maps, each entry has only a *color*\ . Here is how
the entries are used to determine the color of an individual atom, the entries are used to determine the color of an individual atom,
@ -867,7 +866,7 @@ that bonds of each type will be drawn in the image.
The specified *type* should be an integer from 1 to :math:`N`, where :math:`N` The specified *type* should be an integer from 1 to :math:`N`, where :math:`N`
is the number of bond types. A wildcard asterisk can be used in place of or is the number of bond types. A wildcard asterisk can be used in place of or
in conjunction with the *type* argument to specify a range of bond in conjunction with the *type* argument to specify a range of bond
types. This takes the form "\*" or "\*n" or "m\*" or "m\*n." If :math:`N` types. This takes the form "\*" or "\*n" or "m\*" or "m\*n". If :math:`N`
is the number of bond types, then an asterisk with no numerical values is the number of bond types, then an asterisk with no numerical values
means all types from 1 to :math:`N`. A leading asterisk means all types from means all types from 1 to :math:`N`. A leading asterisk means all types from
1 to n (inclusive). A trailing asterisk means all types from m to :math:`N` 1 to n (inclusive). A trailing asterisk means all types from m to :math:`N`

View File

@ -122,7 +122,7 @@ The *pstyle* argument is the name of the pair style. If
sub-styles using the same pair style, then *pstyle* should be specified sub-styles using the same pair style, then *pstyle* should be specified
as "style:N", where :math:`N` is which instance of the pair style you wish to as "style:N", where :math:`N` is which instance of the pair style you wish to
adapt (e.g., the first or second). For example, *pstyle* could be adapt (e.g., the first or second). For example, *pstyle* could be
specified as "soft" or "lubricate" or "lj/cut:1" or "lj/cut:2." The specified as "soft" or "lubricate" or "lj/cut:1" or "lj/cut:2". The
*pparam* argument is the name of the parameter to change. This is the *pparam* argument is the name of the parameter to change. This is the
current list of pair styles and parameters that can be varied by this current list of pair styles and parameters that can be varied by this
fix. See the doc pages for individual pair styles and their energy fix. See the doc pages for individual pair styles and their energy
@ -245,7 +245,7 @@ the coefficients for the symmetric :math:`J,I` interaction to the same values.
A wild-card asterisk can be used in place of or in conjunction with A wild-card asterisk can be used in place of or in conjunction with
the :math:`I,J` arguments to set the coefficients for multiple pairs of atom the :math:`I,J` arguments to set the coefficients for multiple pairs of atom
types. This takes the form "\*" or "\*n" or "m\*" or "m\*n." If :math:`N` types. This takes the form "\*" or "\*n" or "m\*" or "m\*n". If :math:`N`
is the number of atom types, then an asterisk with no numeric values is the number of atom types, then an asterisk with no numeric values
means all types from 1 to :math:`N`. A leading asterisk means all types from means all types from 1 to :math:`N`. A leading asterisk means all types from
1 to n (inclusive). A trailing asterisk means all types from m to :math:`N` 1 to n (inclusive). A trailing asterisk means all types from m to :math:`N`
@ -260,17 +260,17 @@ values defined (via the :doc:`pair_coeff <pair_coeff>` command) for
that sub-style. that sub-style.
The *v_name* argument for keyword *pair* is the name of an The *v_name* argument for keyword *pair* is the name of an
:doc:`equal-style variable <variable>` which will be evaluated each :doc:`equal-style variable <variable>` which will be evaluated each time
time this fix is invoked to set the parameter to a new value. It this fix is invoked to set the parameter to a new value. It should be
should be specified as v_name, where name is the variable name. specified as v_name, where name is the variable name. Equal-style
Equal-style variables can specify formulas with various mathematical variables can specify formulas with various mathematical functions, and
functions, and include :doc:`thermo_style <thermo_style>` command include :doc:`thermo_style <thermo_style>` command keywords for the
keywords for the simulation box parameters and timestep and elapsed simulation box parameters and timestep and elapsed time. Thus it is
time. Thus it is easy to specify parameters that change as a function easy to specify parameters that change as a function of time or span
of time or span consecutive runs in a continuous fashion. For the consecutive runs in a continuous fashion. For the latter, see the
latter, see the *start* and *stop* keywords of the :doc:`run <run>` *start* and *stop* keywords of the :doc:`run <run>` command and the
command and the *elaplong* keyword of :doc:`thermo_style custom *elaplong* keyword of :doc:`thermo_style custom <thermo_style>` for
<thermo_style>` for details. details.
For example, these commands would change the prefactor coefficient of For example, these commands would change the prefactor coefficient of
the :doc:`pair_style soft <pair_soft>` potential from 10.0 to 30.0 in a the :doc:`pair_style soft <pair_soft>` potential from 10.0 to 30.0 in a
@ -288,13 +288,14 @@ a bond coefficient over time, very similar to how the *pair* keyword
operates. The only difference is that now a bond coefficient for a operates. The only difference is that now a bond coefficient for a
given bond type is adapted. given bond type is adapted.
A wild-card asterisk can be used in place of or in conjunction with A wild-card asterisk can be used in place of or in conjunction with the
the bond type argument to set the coefficients for multiple bond bond type argument to set the coefficients for multiple bond types.
types. This takes the form "\*" or "\*n" or "m\*" or "m\*n." If :math:`N` This takes the form "\*" or "\*n" or "m\*" or "m\*n". If :math:`N` is
is the number of bond types, then an asterisk with no numeric values the number of bond types, then an asterisk with no numeric values means
means all types from 1 to :math:`N`. A leading asterisk means all types from all types from 1 to :math:`N`. A leading asterisk means all types from
1 to n (inclusive). A trailing asterisk means all types from m to :math:`N` 1 to n (inclusive). A trailing asterisk means all types from m to
(inclusive). A middle asterisk means all types from m to n (inclusive). :math:`N` (inclusive). A middle asterisk means all types from m to n
(inclusive).
Currently *bond* does not support bond_style hybrid nor bond_style Currently *bond* does not support bond_style hybrid nor bond_style
hybrid/overlay as bond styles. The bond styles that currently work hybrid/overlay as bond styles. The bond styles that currently work
@ -323,13 +324,14 @@ an angle coefficient over time, very similar to how the *pair* keyword
operates. The only difference is that now an angle coefficient for a operates. The only difference is that now an angle coefficient for a
given angle type is adapted. given angle type is adapted.
A wild-card asterisk can be used in place of or in conjunction with A wild-card asterisk can be used in place of or in conjunction with the
the angle type argument to set the coefficients for multiple angle angle type argument to set the coefficients for multiple angle types.
types. This takes the form "\*" or "\*n" or "m\*" or "m\*n." If :math:`N` This takes the form "\*" or "\*n" or "m\*" or "m\*n". If :math:`N` is
is the number of angle types, then an asterisk with no numeric values the number of angle types, then an asterisk with no numeric values means
means all types from 1 to :math:`N`. A leading asterisk means all types from all types from 1 to :math:`N`. A leading asterisk means all types from
1 to n (inclusive). A trailing asterisk means all types from m to :math:`N` 1 to n (inclusive). A trailing asterisk means all types from m to
(inclusive). A middle asterisk means all types from m to n (inclusive). :math:`N` (inclusive). A middle asterisk means all types from m to n
(inclusive).
Currently *angle* does not support angle_style hybrid nor angle_style Currently *angle* does not support angle_style hybrid nor angle_style
hybrid/overlay as angle styles. The angle styles that currently work hybrid/overlay as angle styles. The angle styles that currently work

View File

@ -115,7 +115,7 @@ overrides the parameters.
The *pstyle* argument is the name of the pair style. If :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is used, *pstyle* should be The *pstyle* argument is the name of the pair style. If :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is used, *pstyle* should be
a sub-style name. For example, *pstyle* could be specified as "soft" a sub-style name. For example, *pstyle* could be specified as "soft"
or "lubricate." The *pparam* argument is the name of the parameter to or "lubricate". The *pparam* argument is the name of the parameter to
change. This is the current list of pair styles and parameters that change. This is the current list of pair styles and parameters that
can be varied by this fix. See the doc pages for individual pair can be varied by this fix. See the doc pages for individual pair
styles and their energy formulas for the meaning of these parameters: styles and their energy formulas for the meaning of these parameters:
@ -209,7 +209,7 @@ the coefficients for the symmetric J,I interaction to the same values.
A wild-card asterisk can be used in place of or in conjunction with A wild-card asterisk can be used in place of or in conjunction with
the :math:`I,J` arguments to set the coefficients for multiple pairs of atom the :math:`I,J` arguments to set the coefficients for multiple pairs of atom
types. This takes the form "\*" or "\*n" or "m\*" or "m\*n." If :math:`N` is types. This takes the form "\*" or "\*n" or "m\*" or "m\*n". If :math:`N` is
the number of atom types, then an asterisk with no numeric values means the number of atom types, then an asterisk with no numeric values means
all types from 1 to :math:`N`. A leading asterisk means all types from 1 to n all types from 1 to :math:`N`. A leading asterisk means all types from 1 to n
(inclusive). A trailing asterisk means all types from m to :math:`N` (inclusive). A trailing asterisk means all types from m to :math:`N`

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@ -153,7 +153,7 @@ which can be accessed by various :doc:`output commands
<Howto_output>`. The scalar is the potential energy discussed above. <Howto_output>`. The scalar is the potential energy discussed above.
The vector is the total force on the group of atoms before the forces The vector is the total force on the group of atoms before the forces
on individual atoms are changed by the fix. The scalar and vector on individual atoms are changed by the fix. The scalar and vector
values calculated by this fix are "extensive." values calculated by this fix are "extensive".
No parameter of this fix can be used with the *start/stop* keywords of No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. the :doc:`run <run>` command.

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@ -75,7 +75,7 @@ accessed by various :doc:`output commands <Howto_output>`. The scalar
is the potential energy discussed above. The vector is the total is the potential energy discussed above. The vector is the total
torque on the group of atoms before the forces on individual atoms are torque on the group of atoms before the forces on individual atoms are
changed by the fix. The scalar and vector values calculated by this changed by the fix. The scalar and vector values calculated by this
fix are "extensive." fix are "extensive".
No parameter of this fix can be used with the *start/stop* keywords of No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. the :doc:`run <run>` command.

View File

@ -124,7 +124,7 @@ setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
This fix computes a global scalar which can be accessed by various This fix computes a global scalar which can be accessed by various
:doc:`output commands <Howto_output>`. The scalar is the potential :doc:`output commands <Howto_output>`. The scalar is the potential
energy discussed above. The scalar value calculated by this fix is energy discussed above. The scalar value calculated by this fix is
"extensive." "extensive".
No parameter of this fix can be used with the *start/stop* keywords of No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. the :doc:`run <run>` command.

View File

@ -138,7 +138,7 @@ setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
This fix computes a global scalar which can be accessed by various This fix computes a global scalar which can be accessed by various
:doc:`output commands <Howto_output>`. The scalar is the potential :doc:`output commands <Howto_output>`. The scalar is the potential
energy discussed above. The scalar value calculated by this fix is energy discussed above. The scalar value calculated by this fix is
"extensive." "extensive".
No parameter of this fix can be used with the *start/stop* keywords of No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. the :doc:`run <run>` command.

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@ -135,7 +135,7 @@ fix are listed below.
This fix computes a global scalar which can be accessed by various This fix computes a global scalar which can be accessed by various
:doc:`output commands <Howto_output>`. The scalar is the energy :doc:`output commands <Howto_output>`. The scalar is the energy
discussed in the previous paragraph. The scalar value is "extensive." discussed in the previous paragraph. The scalar value is "extensive".
No parameter of this fix can be used with the No parameter of this fix can be used with the
*start/stop* keywords of the :doc:`run <run>` command. This fix is not *start/stop* keywords of the :doc:`run <run>` command. This fix is not

View File

@ -167,7 +167,7 @@ the following global cumulative quantities:
* 1 = swap attempts * 1 = swap attempts
* 2 = swap accepts * 2 = swap accepts
The vector values calculated by this fix are "extensive." The vector values calculated by this fix are "extensive".
No parameter of this fix can be used with the *start/stop* keywords of No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. This fix is not invoked during the :doc:`run <run>` command. This fix is not invoked during

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@ -70,7 +70,7 @@ per-atom vectors.
Note that for values from a compute or fix, the bracketed index I can Note that for values from a compute or fix, the bracketed index I can
be specified using a wildcard asterisk with the index to effectively be specified using a wildcard asterisk with the index to effectively
specify multiple values. This takes the form "\*" or "\*n" or "m\*" or specify multiple values. This takes the form "\*" or "\*n" or "m\*" or
"m\*n." If :math:`N` is the size of the vector (for *mode* = scalar) or the "m\*n". If :math:`N` is the size of the vector (for *mode* = scalar) or the
number of columns in the array (for *mode* = vector), then an asterisk number of columns in the array (for *mode* = vector), then an asterisk
with no numeric values means all indices from 1 to :math:`N`. A leading with no numeric values means all indices from 1 to :math:`N`. A leading
asterisk means all indices from 1 to n (inclusive). A trailing asterisk means all indices from 1 to n (inclusive). A trailing
@ -127,7 +127,7 @@ specifying an input value from that compute.
:doc:`compute property/atom <compute_property_atom>` :doc:`compute property/atom <compute_property_atom>`
command via its *xu*, *yu*, and *zu* attributes. command via its *xu*, *yu*, and *zu* attributes.
If a value begins with "c\_," a compute ID must follow which has been If a value begins with "c\_", a compute ID must follow which has been
previously defined in the input script. If no bracketed term is previously defined in the input script. If no bracketed term is
appended, the per-atom vector calculated by the compute is used. If a appended, the per-atom vector calculated by the compute is used. If a
bracketed term containing an index :math:`I` is appended, the bracketed term containing an index :math:`I` is appended, the
@ -137,7 +137,7 @@ used. Users can also write code for their own compute styles and
:math:`I` can be specified with a wildcard asterisk to effectively specify :math:`I` can be specified with a wildcard asterisk to effectively specify
multiple values. multiple values.
If a value begins with "f\_," a fix ID must follow which has been previously If a value begins with "f\_", a fix ID must follow which has been previously
defined in the input script. If no bracketed term is appended, the per-atom defined in the input script. If no bracketed term is appended, the per-atom
vector calculated by the fix is used. If a bracketed term containing an index vector calculated by the fix is used. If a bracketed term containing an index
:math:`I` is appended, the :math:`I^\text{th}` column of the per-atom array :math:`I` is appended, the :math:`I^\text{th}` column of the per-atom array
@ -148,7 +148,7 @@ and :doc:`add them to LAMMPS <Modify>`. See the discussion above for how
:math:`I` can be specified with a wildcard asterisk to effectively specify :math:`I` can be specified with a wildcard asterisk to effectively specify
multiple values. multiple values.
If a value begins with "v\_," a variable name must follow which has If a value begins with "v\_", a variable name must follow which has
been previously defined in the input script as an been previously defined in the input script as an
:doc:`atom-style variable <variable>`. Variables of style *atom* can reference :doc:`atom-style variable <variable>`. Variables of style *atom* can reference
thermodynamic keywords or invoke other computes, fixes, or variables thermodynamic keywords or invoke other computes, fixes, or variables

View File

@ -288,7 +288,7 @@ together as one set of atoms to calculate their temperature. The
compute allows the center-of-mass velocity of each chunk to be compute allows the center-of-mass velocity of each chunk to be
subtracted before calculating the temperature; this fix does not. subtracted before calculating the temperature; this fix does not.
If a value begins with "c\_," a compute ID must follow which has been If a value begins with "c\_", a compute ID must follow which has been
previously defined in the input script. If no bracketed integer is previously defined in the input script. If no bracketed integer is
appended, the per-atom vector calculated by the compute is used. If a appended, the per-atom vector calculated by the compute is used. If a
bracketed integer is appended, the Ith column of the per-atom array bracketed integer is appended, the Ith column of the per-atom array
@ -297,7 +297,7 @@ their own compute styles and :doc:`add them to LAMMPS <Modify>`.
See the discussion above for how I can be specified with a wildcard See the discussion above for how I can be specified with a wildcard
asterisk to effectively specify multiple values. asterisk to effectively specify multiple values.
If a value begins with "f\_," a fix ID must follow which has been If a value begins with "f\_", a fix ID must follow which has been
previously defined in the input script. If no bracketed integer is previously defined in the input script. If no bracketed integer is
appended, the per-atom vector calculated by the fix is used. If a appended, the per-atom vector calculated by the fix is used. If a
bracketed integer is appended, the Ith column of the per-atom array bracketed integer is appended, the Ith column of the per-atom array
@ -308,7 +308,7 @@ their own fix styles and :doc:`add them to LAMMPS <Modify>`. See the
discussion above for how I can be specified with a wildcard asterisk discussion above for how I can be specified with a wildcard asterisk
to effectively specify multiple values. to effectively specify multiple values.
If a value begins with "v\_," a variable name must follow which has If a value begins with "v\_", a variable name must follow which has
been previously defined in the input script. Variables of style been previously defined in the input script. Variables of style
*atom* can reference thermodynamic keywords and various per-atom *atom* can reference thermodynamic keywords and various per-atom
attributes, or invoke other computes, fixes, or variables when they attributes, or invoke other computes, fixes, or variables when they
@ -348,7 +348,7 @@ at each sampling step.
If the *norm* setting is *none*, a similar computation as for the If the *norm* setting is *none*, a similar computation as for the
*sample* setting is done, except the individual "average sample *sample* setting is done, except the individual "average sample
values" are "summed sample values." A summed sample value is simply values" are "summed sample values". A summed sample value is simply
the chunk value summed over atoms in the sample, without dividing by the chunk value summed over atoms in the sample, without dividing by
the number of atoms in the sample. The output value for the chunk on the number of atoms in the sample. The output value for the chunk on
the :math:`N_\text{freq}` timesteps is the average of the the :math:`N_\text{freq}` timesteps is the average of the
@ -494,21 +494,21 @@ relevant to this fix.
This fix computes a global array of values which can be accessed by This fix computes a global array of values which can be accessed by
various :doc:`output commands <Howto_output>`. The values can only be various :doc:`output commands <Howto_output>`. The values can only be
accessed on timesteps that are multiples of :math:`N_\text{freq}`, since that accessed on timesteps that are multiples of :math:`N_\text{freq}`, since
is when averaging is performed. The global array has # of rows = the number that is when averaging is performed. The global array has # of rows =
of chunks :math:`N_\text{chunk}`, as calculated by the specified the number of chunks :math:`N_\text{chunk}`, as calculated by the
:doc:`compute chunk/atom <compute_chunk_atom>` command. The # of columns is specified :doc:`compute chunk/atom <compute_chunk_atom>` command. The #
:math:`M+1+N_\text{values}`, where :math:`M \in \{1,\dotsc,4\}`, of columns is :math:`M+1+N_\text{values}`, where :math:`M \in
depending on whether the optional \{1,\dotsc,4\}`, depending on whether the optional columns for OrigID
columns for OrigID and CoordN are used, as explained above. Following and CoordN are used, as explained above. Following the optional
the optional columns, the next column contains the count of atoms in columns, the next column contains the count of atoms in the chunk, and
the chunk, and the remaining columns are the Nvalue quantities. When the remaining columns are the Nvalue quantities. When the array is
the array is accessed with a row :math:`I` that exceeds the current number of accessed with a row :math:`I` that exceeds the current number of chunks,
chunks, than a 0.0 is returned by the fix instead of an error, since than a 0.0 is returned by the fix instead of an error, since the number
the number of chunks can vary as a simulation runs depending on how of chunks can vary as a simulation runs depending on how that value is
that value is computed by the compute chunk/atom command. computed by the compute chunk/atom command.
The array values calculated by this fix are treated as "intensive," The array values calculated by this fix are treated as "intensive",
since they are typically already normalized by the count of atoms in since they are typically already normalized by the count of atoms in
each chunk. each chunk.

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@ -189,7 +189,7 @@ Also, if the *ave* keyword is set to *one* which is the default, then
---------- ----------
If a value begins with "c\_," a compute ID must follow which has been If a value begins with "c\_", a compute ID must follow which has been
previously defined in the input script. If no bracketed term is previously defined in the input script. If no bracketed term is
appended, the global scalar calculated by the compute is used. If a appended, the global scalar calculated by the compute is used. If a
bracketed term is appended, the :math:`I^\text{th}` element of the global bracketed term is appended, the :math:`I^\text{th}` element of the global
@ -206,7 +206,7 @@ or :doc:`fix temp/rescale <fix_temp_rescale>`. See the doc pages for
these commands which give the IDs of these computes. Users can also these commands which give the IDs of these computes. Users can also
write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`. write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
If a value begins with "f\_," a fix ID must follow which has been If a value begins with "f\_", a fix ID must follow which has been
previously defined in the input script. If no bracketed term is previously defined in the input script. If no bracketed term is
appended, the global scalar calculated by the fix is used. If a appended, the global scalar calculated by the fix is used. If a
bracketed term is appended, the :math:`I^\text{th}` element of the global bracketed term is appended, the :math:`I^\text{th}` element of the global
@ -219,7 +219,7 @@ which must be compatible with :math:`N_\text{every}`, else an error will
result. Users can also write code for their own fix styles and result. Users can also write code for their own fix styles and
:doc:`add them to LAMMPS <Modify>`. :doc:`add them to LAMMPS <Modify>`.
If a value begins with "v\_," a variable name must follow which has been If a value begins with "v\_", a variable name must follow which has been
previously defined in the input script. Only equal-style or vector-style previously defined in the input script. Only equal-style or vector-style
variables can be referenced; the latter requires a bracketed term to specify variables can be referenced; the latter requires a bracketed term to specify
the :math:`I^\text{th}` element of the vector calculated by the variable. the :math:`I^\text{th}` element of the vector calculated by the variable.

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@ -193,7 +193,7 @@ inputs to this fix by using the
:doc:`compute property/atom <compute_property_atom>` command and then :doc:`compute property/atom <compute_property_atom>` command and then
specifying an input value from that compute. specifying an input value from that compute.
If a value begins with "c\_," a compute ID must follow which has been If a value begins with "c\_", a compute ID must follow which has been
previously defined in the input script. If *mode* = scalar, then if previously defined in the input script. If *mode* = scalar, then if
no bracketed term is appended, the global scalar calculated by the no bracketed term is appended, the global scalar calculated by the
compute is used. If a bracketed term is appended, the Ith element of compute is used. If a bracketed term is appended, the Ith element of
@ -215,7 +215,7 @@ these commands which give the IDs of these computes. Users can also
write code for their own compute styles and write code for their own compute styles and
:doc:`add them to LAMMPS <Modify>`. :doc:`add them to LAMMPS <Modify>`.
If a value begins with "f\_," a fix ID must follow which has been If a value begins with "f\_", a fix ID must follow which has been
previously defined in the input script. If *mode* = scalar, then if previously defined in the input script. If *mode* = scalar, then if
no bracketed term is appended, the global scalar calculated by the fix no bracketed term is appended, the global scalar calculated by the fix
is used. If a bracketed term is appended, the Ith element of the is used. If a bracketed term is appended, the Ith element of the
@ -232,7 +232,7 @@ which must be compatible with :math:`N_\text{every}`, else an error will
result. Users can also write code for their own fix styles and result. Users can also write code for their own fix styles and
:doc:`add them to LAMMPS <Modify>`. :doc:`add them to LAMMPS <Modify>`.
If a value begins with "v\_," a variable name must follow which has If a value begins with "v\_", a variable name must follow which has
been previously defined in the input script. If *mode* = scalar, then been previously defined in the input script. If *mode* = scalar, then
only equal-style or vector-style variables can be used, which both only equal-style or vector-style variables can be used, which both
produce global values. In this mode, a vector-style variable requires produce global values. In this mode, a vector-style variable requires

View File

@ -358,11 +358,11 @@ of rows = length of the input vectors and # of columns = number of
inputs. inputs.
If the fix produces a scalar or vector, then the scalar and each If the fix produces a scalar or vector, then the scalar and each
element of the vector can be either "intensive" or "extensive," element of the vector can be either "intensive" or "extensive",
depending on whether the values contributing to the scalar or vector depending on whether the values contributing to the scalar or vector
element are "intensive" or "extensive." If the fix produces an array, element are "intensive" or "extensive". If the fix produces an array,
then all elements in the array must be the same, either "intensive" or then all elements in the array must be the same, either "intensive" or
"extensive." If a compute or fix provides the value being time "extensive". If a compute or fix provides the value being time
averaged, then the compute or fix determines whether the value is averaged, then the compute or fix determines whether the value is
intensive or extensive; see the page for that compute or fix for intensive or extensive; see the page for that compute or fix for
further info. Values produced by a variable are treated as intensive. further info. Values produced by a variable are treated as intensive.

View File

@ -361,7 +361,7 @@ The "SQUARES" section lists the node IDs of the four vertices in a
rectangle for each processor (1 to 4). rectangle for each processor (1 to 4).
For a 3d problem, the syntax is similar but with eight vertices listed for For a 3d problem, the syntax is similar but with eight vertices listed for
each processor instead of four, and "SQUARES" replaced by "CUBES." each processor instead of four, and "SQUARES" replaced by "CUBES".
---------- ----------
@ -387,7 +387,7 @@ number of particles (or total weight) per processor.
These quantities can be accessed by various These quantities can be accessed by various
:doc:`output commands <Howto_output>`. The scalar and vector values calculated :doc:`output commands <Howto_output>`. The scalar and vector values calculated
by this fix are "intensive." by this fix are "intensive".
No parameter of this fix can be used with the *start/stop* keywords of No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. This fix is not invoked during the :doc:`run <run>` command. This fix is not invoked during

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@ -318,7 +318,7 @@ Restrictions
"""""""""""" """"""""""""
There can be no more than 32 groups defined at one time, including There can be no more than 32 groups defined at one time, including
"all." "all".
The parent group of a dynamic group cannot itself be a dynamic group. The parent group of a dynamic group cannot itself be a dynamic group.

View File

@ -981,7 +981,7 @@ In the last example, "new-property.edn" and
"/home/mary/marys-kim-properties/dissociation-energy.edn" are the names of files "/home/mary/marys-kim-properties/dissociation-energy.edn" are the names of files
that contain user-defined (local) property definitions. that contain user-defined (local) property definitions.
A KIM property instance takes the form of a "map," i.e. a set of key-value A KIM property instance takes the form of a "map", i.e. a set of key-value
pairs akin to Perl's hash, Python's dictionary, or Java's Hashtable. It pairs akin to Perl's hash, Python's dictionary, or Java's Hashtable. It
consists of a set of property key names, each of which is referred to here by consists of a set of property key names, each of which is referred to here by
the *key_name* argument, that are defined as part of the relevant KIM Property the *key_name* argument, that are defined as part of the relevant KIM Property

View File

@ -140,4 +140,4 @@ none
.. _Ziegler: .. _Ziegler:
**(Ziegler)** J.F. Ziegler, J. P. Biersack and U. Littmark, "The **(Ziegler)** J.F. Ziegler, J. P. Biersack and U. Littmark, "The
Stopping and Range of Ions in Matter," Volume 1, Pergamon, 1985. Stopping and Range of Ions in Matter", Volume 1, Pergamon, 1985.