Merge pull request #202 from akohlmey/doc-formatting-fixes

collected documentation updates and corrections from LAMMPS-ICMS
This commit is contained in:
sjplimp
2016-10-06 15:49:44 -06:00
committed by GitHub
73 changed files with 230 additions and 227 deletions

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@ -37,7 +37,7 @@ pitfalls or alternatives.
Please see some of the closed issues for examples of how to Please see some of the closed issues for examples of how to
suggest code enhancements, submit proposed changes, or report suggest code enhancements, submit proposed changes, or report
elated issues and how they are resoved. possible bugs and how they are resoved.
As an alternative to using GitHub, you may e-mail the As an alternative to using GitHub, you may e-mail the
"core developers"_http://lammps.sandia.gov/authors.html or send "core developers"_http://lammps.sandia.gov/authors.html or send

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@ -135,7 +135,7 @@ and angular momentum of a particle. If the {vel} option is set to
{yes}, then ghost atoms store these quantities; if {no} then they do {yes}, then ghost atoms store these quantities; if {no} then they do
not. The {yes} setting is needed by some pair styles which require not. The {yes} setting is needed by some pair styles which require
the velocity state of both the I and J particles to compute a pairwise the velocity state of both the I and J particles to compute a pairwise
I,J interaction. I,J interaction, as well as by some compute and fix commands.
Note that if the "fix deform"_fix_deform.html command is being used Note that if the "fix deform"_fix_deform.html command is being used
with its "remap v" option enabled, then the velocities for ghost atoms with its "remap v" option enabled, then the velocities for ghost atoms

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@ -52,7 +52,7 @@ The KSpace contribution is calculated using the method in
"(Heyes)"_#Heyes for the Ewald method and a related method for PPPM, "(Heyes)"_#Heyes for the Ewald method and a related method for PPPM,
as specified by the "kspace_style pppm"_kspace_style.html command. as specified by the "kspace_style pppm"_kspace_style.html command.
For PPPM, the calcluation requires 1 extra FFT each timestep that For PPPM, the calcluation requires 1 extra FFT each timestep that
per-atom energy is calculated. Thie "document"_PDF/kspace.pdf per-atom energy is calculated. This "document"_PDF/kspace.pdf
describes how the long-range per-atom energy calculation is performed. describes how the long-range per-atom energy calculation is performed.
Various fixes can contribute to the per-atom potential energy of the Various fixes can contribute to the per-atom potential energy of the

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@ -129,8 +129,6 @@ The attributes that start with "a", "d", "i", refer to similar values
for "angles"_angle_style.html, "dihedrals"_dihedral_style.html, and for "angles"_angle_style.html, "dihedrals"_dihedral_style.html, and
"impropers"_improper_style.html. "impropers"_improper_style.html.
The optional {cutoff} keyword
[Output info:] [Output info:]
This compute calculates a local vector or local array depending on the This compute calculates a local vector or local array depending on the

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doc/src/compute_temp_asphere.txt Executable file → Normal file
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doc/src/compute_temp_body.txt Executable file → Normal file
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doc/src/compute_temp_sphere.txt Executable file → Normal file
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doc/src/fix_bond_break.txt Executable file → Normal file
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doc/src/fix_bond_create.txt Executable file → Normal file
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doc/src/fix_lb_fluid.txt Executable file → Normal file
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doc/src/fix_lb_momentum.txt Executable file → Normal file
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doc/src/fix_lb_pc.txt Executable file → Normal file
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doc/src/fix_lb_rigid_pc_sphere.txt Executable file → Normal file
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doc/src/fix_lb_viscous.txt Executable file → Normal file
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doc/src/fix_nph_asphere.txt Executable file → Normal file
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doc/src/fix_nph_body.txt Executable file → Normal file
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doc/src/fix_nph_sphere.txt Executable file → Normal file
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doc/src/fix_npt_asphere.txt Executable file → Normal file
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doc/src/fix_npt_body.txt Executable file → Normal file
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doc/src/fix_npt_sphere.txt Executable file → Normal file
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doc/src/fix_nve_asphere.txt Executable file → Normal file
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doc/src/fix_nve_asphere_noforce.txt Executable file → Normal file
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doc/src/fix_nve_body.txt Executable file → Normal file
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doc/src/fix_nve_sphere.txt Executable file → Normal file
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doc/src/fix_nve_tri.txt Executable file → Normal file
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doc/src/fix_nvt_asphere.txt Executable file → Normal file
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doc/src/fix_nvt_body.txt Executable file → Normal file
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doc/src/fix_nvt_sphere.txt Executable file → Normal file
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doc/src/fix_ti_spring.txt Executable file → Normal file
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doc/src/min_style.txt Executable file → Normal file
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doc/src/pair_dipole.txt Executable file → Normal file
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doc/src/pair_gayberne.txt Executable file → Normal file
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@ -41,7 +41,9 @@ supplemental information of the following paper: "(Chenoweth et al.,
2008)"_#Chenoweth_2008. The version integrated into LAMMPS matches 2008)"_#Chenoweth_2008. The version integrated into LAMMPS matches
the most up-to-date version of ReaxFF as of summer 2010. For more the most up-to-date version of ReaxFF as of summer 2010. For more
technical details about the pair reax/c implementation of ReaxFF, see technical details about the pair reax/c implementation of ReaxFF, see
the "(Aktulga)"_#Aktulga paper. the "(Aktulga)"_#Aktulga paper. The {reax/c} style was initially
implemented as a stand-alone C code and is now integrated into LAMMPS
as a package.
The {reax/c/kk} style is a Kokkos version of the ReaxFF potential that is The {reax/c/kk} style is a Kokkos version of the ReaxFF potential that is
derived from the {reax/c} style. The Kokkos version can run on GPUs and derived from the {reax/c} style. The Kokkos version can run on GPUs and
@ -167,7 +169,7 @@ variable eb equal c_reax\[1\]
variable ea equal c_reax\[2\] variable ea equal c_reax\[2\]
\[...\] \[...\]
variable eqeq equal c_reax\[14\] variable eqeq equal c_reax\[14\]
thermo_style custom step temp epair v_eb v_ea ... v_eqeq :pre thermo_style custom step temp epair v_eb v_ea \[...\] v_eqeq :pre
Only a single pair_coeff command is used with the {reax/c} style which Only a single pair_coeff command is used with the {reax/c} style which
specifies a ReaxFF potential file with parameters for all needed specifies a ReaxFF potential file with parameters for all needed
@ -237,7 +239,7 @@ nbrhood_cutoff: Denotes the near neighbors cutoff (in Angstroms)
regarding the bonded interactions. (default value = 5.0) regarding the bonded interactions. (default value = 5.0)
hbond_cutoff: Denotes the cutoff distance (in Angstroms) for hydrogen hbond_cutoff: Denotes the cutoff distance (in Angstroms) for hydrogen
bond interactions.(default value = 7.5. Value of 0.0 turns off bond interactions.(default value = 7.5. A value of 0.0 turns off
hydrogen bonds) hydrogen bonds)
bond_graph_cutoff: is the threshold used in determining what is a bond_graph_cutoff: is the threshold used in determining what is a

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doc/src/pair_resquared.txt Executable file → Normal file
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doc/src/pair_smtbq.txt Executable file → Normal file
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@ -74,11 +74,14 @@ larger version of your molecule as a pre-processing step and input a
new data file to LAMMPS. new data file to LAMMPS.
If the current simulation was read in from a restart file (before a If the current simulation was read in from a restart file (before a
run is performed), there can have been no fix information stored in run is performed), there must not be any fix information stored in
the file for individual atoms. Similarly, no fixes can be defined at the file for individual atoms. Similarly, no fixes can be defined at
the time the replicate command is used that require vectors of atom the time the replicate command is used that require vectors of atom
information to be stored. This is because the replicate command does information to be stored. This is because the replicate command does
not know how to replicate that information for new atoms it creates. not know how to replicate that information for new atoms it creates.
To work around this restriction, restart files may be converted into
data files and fixes may be undefined via the "unfix"_unfix.html
command before and redefined after the replicate command.
[Related commands:] none [Related commands:] none