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Commit ff75cf51 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
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correct link targets

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...@@ -1010,7 +1010,7 @@ system. Fix nvt/sllod uses "compute ...@@ -1010,7 +1010,7 @@ system. Fix nvt/sllod uses "compute
temp/deform"_compute_temp_deform.html to compute a thermal temperature temp/deform"_compute_temp_deform.html to compute a thermal temperature
by subtracting out the streaming velocity of the shearing atoms. The by subtracting out the streaming velocity of the shearing atoms. The
velocity profile or other properties of the fluid can be monitored via velocity profile or other properties of the fluid can be monitored via
the "fix ave/spatial"_fix_ave_spatial.html command. the "fix ave/chunk"_fix_ave_chunk.html command.
As discussed in the previous section on non-orthogonal simulation As discussed in the previous section on non-orthogonal simulation
boxes, the amount of tilt or skew that can be applied is limited by boxes, the amount of tilt or skew that can be applied is limited by
...@@ -1970,7 +1970,7 @@ on each of two regions to add/subtract specified amounts of energy to ...@@ -1970,7 +1970,7 @@ on each of two regions to add/subtract specified amounts of energy to
both regions. In both cases, the resulting temperatures of the two both regions. In both cases, the resulting temperatures of the two
regions can be monitored with the "compute temp/region" command and regions can be monitored with the "compute temp/region" command and
the temperature profile of the intermediate region can be monitored the temperature profile of the intermediate region can be monitored
with the "fix ave/spatial"_fix_ave_spatial.html and "compute with the "fix ave/chunk"_fix_ave_chunk.html and "compute
ke/atom"_compute_ke_atom.html commands. ke/atom"_compute_ke_atom.html commands.
The third method is to perform a reverse non-equilibrium MD simulation The third method is to perform a reverse non-equilibrium MD simulation
...@@ -1979,7 +1979,7 @@ command which implements the rNEMD algorithm of Muller-Plathe. ...@@ -1979,7 +1979,7 @@ command which implements the rNEMD algorithm of Muller-Plathe.
Kinetic energy is swapped between atoms in two different layers of the Kinetic energy is swapped between atoms in two different layers of the
simulation box. This induces a temperature gradient between the two simulation box. This induces a temperature gradient between the two
layers which can be monitored with the "fix layers which can be monitored with the "fix
ave/spatial"_fix_ave_spatial.html and "compute ave/chunk"_fix_ave_chunk.html and "compute
ke/atom"_compute_ke_atom.html commands. The fix tallies the ke/atom"_compute_ke_atom.html commands. The fix tallies the
cumulative energy transfer that it performs. See the "fix cumulative energy transfer that it performs. See the "fix
thermal/conductivity"_fix_thermal_conductivity.html command for thermal/conductivity"_fix_thermal_conductivity.html command for
...@@ -2036,7 +2036,7 @@ velocity to prevent the fluid from heating up. ...@@ -2036,7 +2036,7 @@ velocity to prevent the fluid from heating up.
In both cases, the velocity profile setup in the fluid by this In both cases, the velocity profile setup in the fluid by this
procedure can be monitored by the "fix procedure can be monitored by the "fix
ave/spatial"_fix_ave_spatial.html command, which determines ave/chunk"_fix_ave_chunk.html command, which determines
grad(Vstream) in the equation above. E.g. the derivative in the grad(Vstream) in the equation above. E.g. the derivative in the
y-direction of the Vx component of fluid motion or grad(Vstream) = y-direction of the Vx component of fluid motion or grad(Vstream) =
dVx/dy. The Pxy off-diagonal component of the pressure or stress dVx/dy. The Pxy off-diagonal component of the pressure or stress
...@@ -2050,7 +2050,7 @@ using the "fix viscosity"_fix_viscosity.html command which implements ...@@ -2050,7 +2050,7 @@ using the "fix viscosity"_fix_viscosity.html command which implements
the rNEMD algorithm of Muller-Plathe. Momentum in one dimension is the rNEMD algorithm of Muller-Plathe. Momentum in one dimension is
swapped between atoms in two different layers of the simulation box in swapped between atoms in two different layers of the simulation box in
a different dimension. This induces a velocity gradient which can be a different dimension. This induces a velocity gradient which can be
monitored with the "fix ave/spatial"_fix_ave_spatial.html command. monitored with the "fix ave/chunk"_fix_ave_chunk.html command.
The fix tallies the cummulative momentum transfer that it performs. The fix tallies the cummulative momentum transfer that it performs.
See the "fix viscosity"_fix_viscosity.html command for details. See the "fix viscosity"_fix_viscosity.html command for details.
......
...@@ -260,7 +260,7 @@ calculate "virtual diffraction patterns"_compute_xrd.html ...@@ -260,7 +260,7 @@ calculate "virtual diffraction patterns"_compute_xrd.html
coupled rigid body integration via the "POEMS"_fix_poems.html library coupled rigid body integration via the "POEMS"_fix_poems.html library
"QM/MM coupling"_fix_qmmm.html "QM/MM coupling"_fix_qmmm.html
"path-integral molecular dynamics (PIMD)"_fix_ipi.html and "this as well"_fix_pimd.html "path-integral molecular dynamics (PIMD)"_fix_ipi.html and "this as well"_fix_pimd.html
Monte Carlo via "GCMC"_fix_gcmc.html and "tfMC"_fix_tfmc.html and "atom swapping"_fix_swap.html Monte Carlo via "GCMC"_fix_gcmc.html and "tfMC"_fix_tfmc.html "atom swapping"_fix_atom_swap.html and "bond swapping"_fix_bond_swap.html
"Direct Simulation Monte Carlo"_pair_dsmc.html for low-density fluids "Direct Simulation Monte Carlo"_pair_dsmc.html for low-density fluids
"Peridynamics mesoscale modeling"_pair_peri.html "Peridynamics mesoscale modeling"_pair_peri.html
"Lattice Boltzmann fluid"_fix_lb_fluid.html "Lattice Boltzmann fluid"_fix_lb_fluid.html
......
...@@ -795,7 +795,7 @@ Supporting info: ...@@ -795,7 +795,7 @@ Supporting info:
"doc/PDF/PDLammps_overview.pdf"_PDF/PDLammps_overview.pdf, "doc/PDF/PDLammps_overview.pdf"_PDF/PDLammps_overview.pdf,
"doc/PDF/PDLammps_EPS.pdf"_PDF/PDLammps_EPS.pdf, "doc/PDF/PDLammps_EPS.pdf"_PDF/PDLammps_EPS.pdf,
"doc/PDF/PDLammps_VES.pdf"_PDF/PDLammps_VES.pdf, "atom_style "doc/PDF/PDLammps_VES.pdf"_PDF/PDLammps_VES.pdf, "atom_style
peri"_atom_style.html, "compute damage"_compute_damage.html, peri"_atom_style.html, "compute damage/atom"_compute_damage_atom.html,
"pair_style peri/pmb"_pair_peri.html, examples/peri "pair_style peri/pmb"_pair_peri.html, examples/peri
:line :line
...@@ -846,9 +846,8 @@ PYTHON package :link(PYTHON),h5 ...@@ -846,9 +846,8 @@ PYTHON package :link(PYTHON),h5
Contents: A "python"_python.html command which allow you to execute Contents: A "python"_python.html command which allow you to execute
Python code from a LAMMPS input script. The code can be in a separate Python code from a LAMMPS input script. The code can be in a separate
file or embedded in the input script itself. See "Section python file or embedded in the input script itself. See "Section python
11.2"_Section_python.html#py_2" for an overview of using Python from 11.2"_Section_python.html" for an overview of using Python from
LAMMPS and "Section python"_Section_python.html" for other ways to use LAMMPS and for other ways to use LAMMPS and Python together.
LAMMPS and Python together.
Building with the PYTHON package assumes you have a Python shared Building with the PYTHON package assumes you have a Python shared
library available on your system, which needs to be a Python 2 library available on your system, which needs to be a Python 2
...@@ -1003,7 +1002,7 @@ make machine :pre ...@@ -1003,7 +1002,7 @@ make machine :pre
Make.py -p ^rigid -a machine :pre Make.py -p ^rigid -a machine :pre
Supporting info: "compute erotate/rigid"_compute_erotate_rigid.html, Supporting info: "compute erotate/rigid"_compute_erotate_rigid.html,
"fix shake"_fix_shake.html, "fix rattle"_fix_rattle.html, "fix "fix shake"_fix_shake.html, "fix rattle"_fix_shake.html, "fix
rigid/*"_fix_rigid.html, examples/ASPHERE, examples/rigid rigid/*"_fix_rigid.html, examples/ASPHERE, examples/rigid
:line :line
...@@ -1055,8 +1054,8 @@ make machine :pre ...@@ -1055,8 +1054,8 @@ make machine :pre
Make.py -p ^snap -a machine :pre Make.py -p ^snap -a machine :pre
Supporting info: "pair snap"_pair_snap.html, "compute Supporting info: "pair snap"_pair_snap.html, "compute
sna/atom"_compute_sna_atom.html, "compute snad/atom"_compute_sna.html, sna/atom"_compute_sna_atom.html, "compute snad/atom"_compute_sna_atom.html,
"compute snav/atom"_compute_sna.html, examples/snap "compute snav/atom"_compute_sna_atom.html, examples/snap
:line :line
...@@ -1164,8 +1163,8 @@ Package, Description, Author(s), Doc page, Example, Pic/movie, Library ...@@ -1164,8 +1163,8 @@ Package, Description, Author(s), Doc page, Example, Pic/movie, Library
"USER-SMD"_#USER-SMD, smoothed Mach dynamics, Georg Ganzenmuller (EMI), "userguide.pdf"_PDF/SMD_LAMMPS_userguide.pdf, USER/smd, -, - "USER-SMD"_#USER-SMD, smoothed Mach dynamics, Georg Ganzenmuller (EMI), "userguide.pdf"_PDF/SMD_LAMMPS_userguide.pdf, USER/smd, -, -
"USER-SMTBQ"_#USER-SMTBQ, Second Moment Tight Binding - QEq potential, Salles & Maras & Politano & Tetot (4), "pair_style smtbq"_pair_smtbq.html, USER/smtbq, -, - "USER-SMTBQ"_#USER-SMTBQ, Second Moment Tight Binding - QEq potential, Salles & Maras & Politano & Tetot (4), "pair_style smtbq"_pair_smtbq.html, USER/smtbq, -, -
"USER-SPH"_#USER-SPH, smoothed particle hydrodynamics, Georg Ganzenmuller (EMI), "userguide.pdf"_PDF/SPH_LAMMPS_userguide.pdf, USER/sph, "sph"_sph, - "USER-SPH"_#USER-SPH, smoothed particle hydrodynamics, Georg Ganzenmuller (EMI), "userguide.pdf"_PDF/SPH_LAMMPS_userguide.pdf, USER/sph, "sph"_sph, -
"USER-TALLY"_#USER-TALLY, Pairwise tallied computes, Axel Kohlmeyer (Temple U), "compute <...>/tally"_compute_tally.html, USER/tally, -, - "USER-TALLY"_#USER-TALLY, Pairwise tallied computes, Axel Kohlmeyer (Temple U), "compute XXX/tally"_compute_tally.html, USER/tally, -, -
"USER-VTK"_#USER-VTK, VTK-style dumps, Berger and Queteschiner (6), "compute custom/vtk"_compute_custom_vtk.html, -, -, lib/vtk "USER-VTK"_#USER-VTK, VTK-style dumps, Berger and Queteschiner (6), "compute custom/vtk"_dump_custom_vtk.html, -, -, lib/vtk
:tb(ea=c) :tb(ea=c)
:link(atc,http://lammps.sandia.gov/pictures.html#atc) :link(atc,http://lammps.sandia.gov/pictures.html#atc)
...@@ -1260,7 +1259,7 @@ calculation. See src/USER-AWPMD/README for more details. ...@@ -1260,7 +1259,7 @@ calculation. See src/USER-AWPMD/README for more details.
To build LAMMPS with this package ... To build LAMMPS with this package ...
Supporting info: src/USER-AWPMD/README, "fix Supporting info: src/USER-AWPMD/README, "fix
awpmd/cut"_pair_awpmd_cut.html, examples/USER/awpmd awpmd/cut"_pair_awpmd.html, examples/USER/awpmd
Author: Ilya Valuev at the JIHT in Russia (valuev at Author: Ilya Valuev at the JIHT in Russia (valuev at
physik.hu-berlin.de). Contact him directly if you have questions. physik.hu-berlin.de). Contact him directly if you have questions.
...@@ -1315,7 +1314,7 @@ kinematic diffraction theory. See src/USER-DIFFRACTION/README for ...@@ -1315,7 +1314,7 @@ kinematic diffraction theory. See src/USER-DIFFRACTION/README for
more details. more details.
Supporting info: "compute saed"_compute_saed.html, "compute Supporting info: "compute saed"_compute_saed.html, "compute
xrd"_compute_xrd.html, "fix saed.vtk"_fix_saed_vtk.html, xrd"_compute_xrd.html, "fix saed/vtk"_fix_saed_vtk.html,
examples/USER/diffraction examples/USER/diffraction
Author: Shawn P. Coleman (shawn.p.coleman8.ctr at mail.mil) while at Author: Shawn P. Coleman (shawn.p.coleman8.ctr at mail.mil) while at
...@@ -1337,10 +1336,11 @@ splitting algorithm. See src/USER-DPD/README for more details. ...@@ -1337,10 +1336,11 @@ splitting algorithm. See src/USER-DPD/README for more details.
Supporting info: /src/USER-DPD/README, "compute dpd"_compute_dpd.html Supporting info: /src/USER-DPD/README, "compute dpd"_compute_dpd.html
"compute dpd/atom"_compute_dpd_atom.html "compute dpd/atom"_compute_dpd_atom.html
"fix eos/cv"_fix_eos_table.html "fix eos/table"_fix_eos_table.html "fix eos/cv"_fix_eos_table.html "fix eos/table"_fix_eos_table.html
"fix shardlow"_fix_shardlow.html "fix eos/table/rx"_fix_eos_table_rx.html "fix shardlow"_fix_shardlow.html
"pair_dpd/conservative"_pair_dpd_conservative.html "fix rx"_fix_rx.html "pair table/rx"_pair_table_rx.html
"pair_dpd/fdt"_pair_dpd_fdt.html "pair dpd/fdt"_pair_dpd_fdt.html "pair dpd/fdt/energy"_pair_dpd_fdt.html
"pair_dpd/fdt/energy"_pair_dpd_fdt.html, examples/USER/dpd "pair exp6/rx"_pair_exp6_rx.html "pair multi/lucy"_pair_multi_lucy.html
"pair multi/lucy/rx"_pair_multi_lucy_rx.html, examples/USER/dpd
Authors: James Larentzos (ARL) (james.p.larentzos.civ at mail.mil), Authors: James Larentzos (ARL) (james.p.larentzos.civ at mail.mil),
Timothy Mattox (Engility Corp) (Timothy.Mattox at engilitycorp.com) Timothy Mattox (Engility Corp) (Timothy.Mattox at engilitycorp.com)
...@@ -1440,7 +1440,7 @@ Phi-enabled styles. ...@@ -1440,7 +1440,7 @@ Phi-enabled styles.
Supporting info: examples/accelerate, src/USER-INTEL/TEST Supporting info: examples/accelerate, src/USER-INTEL/TEST
"Section_accelerate"_Section_accelerate.html#acc_9 "Section_accelerate"_Section_accelerate.html#acc_3
Author: Mike Brown at Intel (michael.w.brown at intel.com). Contact Author: Mike Brown at Intel (michael.w.brown at intel.com). Contact
him directly if you have questions. him directly if you have questions.
...@@ -1592,7 +1592,7 @@ application itself. ...@@ -1592,7 +1592,7 @@ application itself.
See this doc page to get started: See this doc page to get started:
"dump molfile"_dump_molfile.html#acc_5 "dump molfile"_dump_molfile.html
The person who created this package is Axel Kohlmeyer at Temple U The person who created this package is Axel Kohlmeyer at Temple U
(akohlmey at gmail.com). Contact him directly if you have questions. (akohlmey at gmail.com). Contact him directly if you have questions.
...@@ -1609,7 +1609,7 @@ styles, and fix styles. ...@@ -1609,7 +1609,7 @@ styles, and fix styles.
See this section of the manual to get started: See this section of the manual to get started:
"Section_accelerate"_Section_accelerate.html#acc_5 "Section_accelerate"_Section_accelerate.html#acc_3
The person who created this package is Axel Kohlmeyer at Temple U The person who created this package is Axel Kohlmeyer at Temple U
(akohlmey at gmail.com). Contact him directly if you have questions. (akohlmey at gmail.com). Contact him directly if you have questions.
......
...@@ -1353,7 +1353,7 @@ Note that the keywords do not use a leading minus sign. I.e. the ...@@ -1353,7 +1353,7 @@ Note that the keywords do not use a leading minus sign. I.e. the
keyword is "t", not "-t". Also note that each of the keywords has a keyword is "t", not "-t". Also note that each of the keywords has a
default setting. Example of when to use these options and what default setting. Example of when to use these options and what
settings to use on different platforms is given in "Section settings to use on different platforms is given in "Section
5.8"_Section_accelerate.html#acc_8. 5.8"_Section_accelerate.html#acc_3.
d or device d or device
g or gpus g or gpus
......
...@@ -246,7 +246,7 @@ used if running with KOKKOS_DEVICES=Pthreads for pthreads. It is not ...@@ -246,7 +246,7 @@ used if running with KOKKOS_DEVICES=Pthreads for pthreads. It is not
necessary for KOKKOS_DEVICES=OpenMP for OpenMP, because OpenMP necessary for KOKKOS_DEVICES=OpenMP for OpenMP, because OpenMP
provides alternative methods via environment variables for binding provides alternative methods via environment variables for binding
threads to hardware cores. More info on binding threads to cores is threads to hardware cores. More info on binding threads to cores is
given in "this section"_Section_accelerate.html#acc_8. given in "this section"_Section_accelerate.html#acc_3.
KOKKOS_ARCH=KNC enables compiler switches needed when compling for an KOKKOS_ARCH=KNC enables compiler switches needed when compling for an
Intel Phi processor. Intel Phi processor.
......
...@@ -57,7 +57,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. ...@@ -57,7 +57,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
[Related commands:] [Related commands:]
"compute dilatation"_compute_dilatation.html, "compute "compute dilatation/atom"_compute_dilatation_atom.html,
plasticity"_compute_plasticity.html "compute plasticity/atom"_compute_plasticity_atom.html
[Default:] none [Default:] none
...@@ -60,7 +60,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. ...@@ -60,7 +60,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
[Related commands:] [Related commands:]
"compute damage"_compute_damage.html, "compute "compute damage/atom"_compute_damage_atom.html,
plasticity"_compute_plasticity.html "compute plasticity/atom"_compute_plasticity_atom.html
[Default:] none [Default:] none
...@@ -56,6 +56,6 @@ LAMMPS"_Section_start.html#start_3 section for more info. ...@@ -56,6 +56,6 @@ LAMMPS"_Section_start.html#start_3 section for more info.
[Related commands:] [Related commands:]
"compute ke/rigid"_compute_erotate_ke_rigid.html "compute ke/rigid"_compute_ke_rigid.html
[Default:] none [Default:] none
...@@ -54,8 +54,8 @@ LAMMPS"_Section_start.html#start_3 section for more info. ...@@ -54,8 +54,8 @@ LAMMPS"_Section_start.html#start_3 section for more info.
[Related commands:] [Related commands:]
"compute damage"_compute_damage.html, "compute "compute damage/atom"_compute_damage_atom.html,
dilatation"_compute_dilatation.html "compute dilatation/atom"_compute_dilatation_atom.html
[Default:] none [Default:] none
......
...@@ -93,7 +93,7 @@ means all indices from m to n (inclusive). ...@@ -93,7 +93,7 @@ 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. E.g. these 2 compute reduce commands are had been listed one by one. E.g. these 2 compute reduce commands are
equivalent, since the "compute stress/atom"_compute_stress/atom.html equivalent, since the "compute stress/atom"_compute_stress_atom.html
command creates a per-atom array with 6 columns: command creates a per-atom array with 6 columns:
compute myPress all stress/atom NULL compute myPress all stress/atom NULL
......
...@@ -26,12 +26,12 @@ nuclei and electrons in the "electron force field"_pair_eff.html ...@@ -26,12 +26,12 @@ nuclei and electrons in the "electron force field"_pair_eff.html
model, after subtracting out a streaming velocity induced by the model, after subtracting out a streaming velocity induced by the
simulation box changing size and/or shape, for example in a simulation box changing size and/or shape, for example in a
non-equilibrium MD (NEMD) simulation. The size/shape change is non-equilibrium MD (NEMD) simulation. The size/shape change is
induced by use of the "fix deform/eff"_fix_deform_eff.html command. A induced by use of the "fix deform"_fix_deform.html command. A
compute of this style is created by the "fix compute of this style is created by the "fix
nvt/sllod/eff"_fix_nvt_sllod_eff.html command to compute the thermal nvt/sllod/eff"_fix_nvt_sllod_eff.html command to compute the thermal
temperature of atoms for thermostatting purposes. A compute of this temperature of atoms for thermostatting purposes. A compute of this
style can also be used by any command that computes a temperature, style can also be used by any command that computes a temperature,
e.g. "thermo_modify"_thermo_modify.html, "fix npt/eff"_fix_nh.html, e.g. "thermo_modify"_thermo_modify.html, "fix npt/eff"_fix_nh_eff.html,
etc. etc.
The calculation performed by this compute is exactly like that The calculation performed by this compute is exactly like that
...@@ -66,8 +66,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. ...@@ -66,8 +66,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
[Related commands:] [Related commands:]
"compute temp/ramp"_compute_temp_ramp.html, "fix "compute temp/ramp"_compute_temp_ramp.html, "fix deform"_fix_deform.html,
deform/eff"_fix_deform_eff.html, "fix "fix nvt/sllod/eff"_fix_nvt_sllod_eff.html
nvt/sllod/eff"_fix_nvt_sllod_eff.html
[Default:] none [Default:] none
...@@ -26,7 +26,7 @@ Define a computation that calculates the temperature of a group of ...@@ -26,7 +26,7 @@ Define a computation that calculates the temperature of a group of
nuclei and electrons in the "electron force field"_pair_eff.html nuclei and electrons in the "electron force field"_pair_eff.html
model. A compute of this style can be used by commands that compute a model. A compute of this style can be used by commands that compute a
temperature, e.g. "thermo_modify"_thermo_modify.html, "fix temperature, e.g. "thermo_modify"_thermo_modify.html, "fix
npt/eff"_fix_npt_eff.html, etc. npt/eff"_fix_nh_eff.html, etc.
The temperature is calculated by the formula KE = dim/2 N k T, where The temperature is calculated by the formula KE = dim/2 N k T, where
KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2 for KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2 for
......
...@@ -195,7 +195,7 @@ more instructions on how to use the accelerated styles effectively. ...@@ -195,7 +195,7 @@ more instructions on how to use the accelerated styles effectively.
[Restrictions:] [Restrictions:]
This dihedral style can only be used if LAMMPS was built with the This dihedral style can only be used if LAMMPS was built with the
USER-MISC package. See the "Making LAMMPS"_Section_start.html#2_3 USER-MISC package. See the "Making LAMMPS"_Section_start.html#start_3
section for more info on packages. section for more info on packages.
[Related commands:] [Related commands:]
......
...@@ -441,7 +441,7 @@ from m to n (inclusive). ...@@ -441,7 +441,7 @@ 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. E.g. these 2 dump commands are had been listed one by one. E.g. these 2 dump commands are
equivalent, since the "compute stress/atom"_compute_stress/atom.html equivalent, since the "compute stress/atom"_compute_stress_atom.html
command creates a per-atom array with 6 columns: command creates a per-atom array with 6 columns:
compute myPress all stress/atom NULL compute myPress all stress/atom NULL
......
...@@ -34,7 +34,7 @@ args = list of arguments for a particular style :l ...@@ -34,7 +34,7 @@ args = list of arguments for a particular style :l
proc = ID of processor that owns atom proc = ID of processor that owns atom
procp1 = ID+1 of processor that owns atom procp1 = ID+1 of processor that owns atom
type = atom type type = atom type
element = name of atom element, as defined by "dump_modify"_dump_modify_vtk.html command element = name of atom element, as defined by "dump_modify"_dump_modify.html command
mass = atom mass mass = atom mass
x,y,z = unscaled atom coordinates x,y,z = unscaled atom coordinates
xs,ys,zs = scaled atom coordinates xs,ys,zs = scaled atom coordinates
...@@ -71,7 +71,7 @@ for the XML format; see the "VTK ...@@ -71,7 +71,7 @@ for the XML format; see the "VTK
homepage"_http://www.vtk.org/VTK/img/file-formats.pdf for a detailed homepage"_http://www.vtk.org/VTK/img/file-formats.pdf for a detailed
description of these formats. Since this naming convention conflicts description of these formats. Since this naming convention conflicts
with the way binary output is usually specified (see below), with the way binary output is usually specified (see below),
"dump_modify binary"_dump_modify_vtk.html allows to set the binary "dump_modify binary"_dump_modify.html allows to set the binary
flag for this dump style explicitly. flag for this dump style explicitly.
[Description:] [Description:]
...@@ -81,10 +81,10 @@ timesteps in a format readable by the "VTK visualization ...@@ -81,10 +81,10 @@ timesteps in a format readable by the "VTK visualization
toolkit"_http://www.vtk.org or other visualization tools that use it, toolkit"_http://www.vtk.org or other visualization tools that use it,
e.g. "ParaView"_http://www.paraview.org. The timesteps on which dump e.g. "ParaView"_http://www.paraview.org. The timesteps on which dump
output is written can also be controlled by a variable; see the output is written can also be controlled by a variable; see the
"dump_modify every"_dump_modify_vtk.html command for details. "dump_modify every"_dump_modify.html command for details.
Only information for atoms in the specified group is dumped. The Only information for atoms in the specified group is dumped. The
"dump_modify thresh and region"_dump_modify_vtk.html commands can also "dump_modify thresh and region"_dump_modify.html commands can also
alter what atoms are included; see details below. alter what atoms are included; see details below.
As described below, special characters ("*", "%") in the filename As described below, special characters ("*", "%") in the filename
...@@ -95,7 +95,7 @@ on timesteps when neighbor lists are rebuilt, the coordinates of an ...@@ -95,7 +95,7 @@ on timesteps when neighbor lists are rebuilt, the coordinates of an
atom written to a dump file may be slightly outside the simulation atom written to a dump file may be slightly outside the simulation
box. box.
IMPORTANT NOTE: Unless the "dump_modify sort"_dump_modify_vtk.html IMPORTANT NOTE: Unless the "dump_modify sort"_dump_modify.html
option is invoked, the lines of atom information written to dump files option is invoked, the lines of atom information written to dump files
will be in an indeterminate order for each snapshot. This is even will be in an indeterminate order for each snapshot. This is even
true when running on a single processor, if the "atom_modify true when running on a single processor, if the "atom_modify
...@@ -106,7 +106,7 @@ data for a single snapshot is collected from multiple processors, each ...@@ -106,7 +106,7 @@ data for a single snapshot is collected from multiple processors, each
of which owns a subset of the atoms. of which owns a subset of the atoms.
For the {custom/vtk} style, sorting is off by default. See the For the {custom/vtk} style, sorting is off by default. See the
"dump_modify"_dump_modify_vtk.html doc page for details. "dump_modify"_dump_modify.html doc page for details.
:line :line
...@@ -148,21 +148,21 @@ timestep 0) and on the last timestep of a minimization if the ...@@ -148,21 +148,21 @@ timestep 0) and on the last timestep of a minimization if the
minimization converges. Note that this means a dump will not be minimization converges. Note that this means a dump will not be
performed on the initial timestep after the dump command is invoked, performed on the initial timestep after the dump command is invoked,
if the current timestep is not a multiple of N. This behavior can be if the current timestep is not a multiple of N. This behavior can be
changed via the "dump_modify first"_dump_modify_vtk.html command, which changed via the "dump_modify first"_dump_modify.html command, which
can also be useful if the dump command is invoked after a minimization can also be useful if the dump command is invoked after a minimization
ended on an arbitrary timestep. N can be changed between runs by ended on an arbitrary timestep. N can be changed between runs by
using the "dump_modify every"_dump_modify_vtk.html command. using the "dump_modify every"_dump_modify.html command.
The "dump_modify every"_dump_modify_vtk.html command The "dump_modify every"_dump_modify.html command
also allows a variable to be used to determine the sequence of also allows a variable to be used to determine the sequence of
timesteps on which dump files are written. In this mode a dump on the timesteps on which dump files are written. In this mode a dump on the
first timestep of a run will also not be written unless the first timestep of a run will also not be written unless the
"dump_modify first"_dump_modify_vtk.html command is used. "dump_modify first"_dump_modify.html command is used.
Dump filenames can contain two wildcard characters. If a "*" Dump filenames can contain two wildcard characters. If a "*"
character appears in the filename, then one file per snapshot is character appears in the filename, then one file per snapshot is
written and the "*" character is replaced with the timestep value. written and the "*" character is replaced with the timestep value.
For example, tmp.dump*.vtk becomes tmp.dump0.vtk, tmp.dump10000.vtk, For example, tmp.dump*.vtk becomes tmp.dump0.vtk, tmp.dump10000.vtk,
tmp.dump20000.vtk, etc. Note that the "dump_modify pad"_dump_modify_vtk.html tmp.dump20000.vtk, etc. Note that the "dump_modify pad"_dump_modify.html
command can be used to insure all timestep numbers are the same length command can be used to insure all timestep numbers are the same length
(e.g. 00010), which can make it easier to read a series of dump files (e.g. 00010), which can make it easier to read a series of dump files
in order with some post-processing tools. in order with some post-processing tools.
...@@ -176,7 +176,7 @@ mode of output on parallel machines that support parallel I/O for output. ...@@ -176,7 +176,7 @@ mode of output on parallel machines that support parallel I/O for output.
By default, P = the number of processors meaning one file per By default, P = the number of processors meaning one file per
processor, but P can be set to a smaller value via the {nfile} or processor, but P can be set to a smaller value via the {nfile} or
{fileper} keywords of the "dump_modify"_dump_modify_vtk.html command. {fileper} keywords of the "dump_modify"_dump_modify.html command.
These options can be the most efficient way of writing out dump files These options can be the most efficient way of writing out dump files
when running on large numbers of processors. when running on large numbers of processors.
...@@ -202,7 +202,7 @@ The {id}, {mol}, {proc}, {procp1}, {type}, {element}, {mass}, {vx}, ...@@ -202,7 +202,7 @@ 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. {type} is the atom type. {element} is file for molecular systems. {type} is the atom type. {element} is
typically the chemical name of an element, which you must assign to typically the chemical name of an element, which you must assign to
each type via the "dump_modify element"_dump_modify_vtk.html command. each type via the "dump_modify element"_dump_modify.html command.
More generally, it can be any string you wish to associate with an More generally, it can be any string you wish to associate with an
atom type. {mass} is the atom mass. {vx}, {vy}, {vz}, {fx}, {fy}, atom type. {mass} is the atom mass. {vx}, {vy}, {vz}, {fx}, {fy},
{fz}, and {q} are components of atom velocity and force and atomic {fz}, and {q} are components of atom velocity and force and atomic
......
...@@ -141,7 +141,7 @@ means all indices from m to n (inclusive). ...@@ -141,7 +141,7 @@ 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. E.g. these 2 fix ave/chunk commands are had been listed one by one. E.g. these 2 fix ave/chunk commands are
equivalent, since the "compute equivalent, since the "compute
property/atom"_compute_property/atom.html command creates, in this property/atom"_compute_property_atom.html command creates, in this
case, a per-atom array with 3 columns: case, a per-atom array with 3 columns:
compute myAng all property/atom angmomx angmomy angmomz compute myAng all property/atom angmomx angmomy angmomz
...@@ -150,7 +150,7 @@ fix 2 all ave/chunk 100 1 100 cc1 c_myAng\[1\] c_myAng\[2\] c_myAng\[3\] file tm ...@@ -150,7 +150,7 @@ fix 2 all ave/chunk 100 1 100 cc1 c_myAng\[1\] c_myAng\[2\] c_myAng\[3\] file tm
NOTE: This fix works by creating an array of size {Nchunk} by Nvalues NOTE: This fix works by creating an array of size {Nchunk} by Nvalues
on each processor. {Nchunk} is the number of chunks which is defined on each processor. {Nchunk} is the number of chunks which is defined
by the "compute chunk/atom"_doc/compute_chunk_atom.html command. by the "compute chunk/atom"_compute_chunk_atom.html command.
Nvalues is the number of input values specified. Each processor loops Nvalues is the number of input values specified. Each processor loops
over its atoms, tallying its values to the appropriate chunk. Then over its atoms, tallying its values to the appropriate chunk. Then
the entire array is summed across all processors. This means that the entire array is summed across all processors. This means that
......
...@@ -122,7 +122,7 @@ become one moleclue due to the created bond, all atoms in the new ...@@ -122,7 +122,7 @@ become one moleclue due to the created bond, all atoms in the new
moleclue retain their original molecule IDs. moleclue retain their original molecule IDs.
If the {atype} keyword is used and if an angle potential is defined If the {atype} keyword is used and if an angle potential is defined
via the "angle_style"_angle.html command, then any new 3-body via the "angle_style"_angle_style.html command, then any new 3-body
interactions inferred by the creation of a bond will create new angles interactions inferred by the creation of a bond will create new angles
of type {angletype}, with parameters assigned by the corresponding of type {angletype}, with parameters assigned by the corresponding
"angle_coeff"_angle_coeff.html command. Likewise, the {dtype} and "angle_coeff"_angle_coeff.html command. Likewise, the {dtype} and
......
...@@ -487,7 +487,7 @@ NOTE: For non-equilibrium MD (NEMD) simulations using "remap v" it is ...@@ -487,7 +487,7 @@ NOTE: For non-equilibrium MD (NEMD) simulations using "remap v" it is
usually desirable that the fluid (or flowing material, e.g. granular usually desirable that the fluid (or flowing material, e.g. granular
particles) stream with a velocity profile consistent with the particles) stream with a velocity profile consistent with the
deforming box. As mentioned above, using a thermostat such as "fix deforming box. As mentioned above, using a thermostat such as "fix
nvt/sllod"_fix_nvt_sllod.html or "fix lavgevin"_doc/fix_langevin.html nvt/sllod"_fix_nvt_sllod.html or "fix lavgevin"_fix_langevin.html
(with a bias provided by "compute (with a bias provided by "compute
temp/deform"_compute_temp_deform.html), will typically accomplish temp/deform"_compute_temp_deform.html), will typically accomplish
that. If you do not use a thermostat, then there is no driving force that. If you do not use a thermostat, then there is no driving force
......
...@@ -147,7 +147,7 @@ the list of relative probabilities. The N values must sum to 1.0. ...@@ -147,7 +147,7 @@ the list of relative probabilities. The N values must sum to 1.0.
If you wish to insert molecules via the {mol} keyword, that will be If you wish to insert molecules via the {mol} keyword, that will be
treated as rigid bodies, use the {rigid} keyword, specifying as its treated as rigid bodies, use the {rigid} keyword, specifying as its
value the ID of a separate "fix rigid/small"_fix_rigid_small.html value the ID of a separate "fix rigid/small"_fix_rigid.html
command which also appears in your input script. command which also appears in your input script.
If you wish to insert molecules via the {mol} keyword, that will have If you wish to insert molecules via the {mol} keyword, that will have
......
...@@ -111,7 +111,7 @@ the keyword {hex} is specified. ...@@ -111,7 +111,7 @@ the keyword {hex} is specified.
[Compatibility with SHAKE and RATTLE (rigid molecules)]: [Compatibility with SHAKE and RATTLE (rigid molecules)]:
This fix is compatible with "fix shake"_fix_shake.html and "fix This fix is compatible with "fix shake"_fix_shake.html and "fix
rattle"_fix_rattle.html. If either of these constraining algorithms is rattle"_fix_shake.html. If either of these constraining algorithms is
specified in the input script and the keyword {constrain} is set, the specified in the input script and the keyword {constrain} is set, the
bond distances will be corrected a second time at the end of the bond distances will be corrected a second time at the end of the
integration step. It is recommended to specify the keyword {com} in integration step. It is recommended to specify the keyword {com} in
...@@ -124,7 +124,7 @@ rescaling takes place if the centre of mass lies outside the region. ...@@ -124,7 +124,7 @@ rescaling takes place if the centre of mass lies outside the region.
NOTE: You can only use the keyword {com} along with {constrain}. NOTE: You can only use the keyword {com} along with {constrain}.
To achieve the highest accuracy it is recommended to use "fix To achieve the highest accuracy it is recommended to use "fix
rattle"_fix_rattle.html with the keywords {constrain} and {com} as rattle"_fix_shake.html with the keywords {constrain} and {com} as
shown in the second example. Only if RATTLE is employed, the velocity shown in the second example. Only if RATTLE is employed, the velocity
constraints will be satisfied. constraints will be satisfied.
......
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