diff --git a/doc/Section_example.html b/doc/Section_example.html
index 8514afb5d0..6e5843434c 100644
--- a/doc/Section_example.html
+++ b/doc/Section_example.html
@@ -45,6 +45,7 @@ Site.
| shear | sideways shear applied to 2d solid, with and without a void
diff --git a/doc/Section_example.txt b/doc/Section_example.txt
index ae472e0ad7..60a61f6061 100644
--- a/doc/Section_example.txt
+++ b/doc/Section_example.txt
@@ -41,6 +41,7 @@ min: energy minimization of 2d LJ melt
nemd: non-equilibrium MD of 2d sheared system
obstacle: flow around two voids in a 2d channel
peptide: dynamics of a small solvated peptide chain (5-mer)
+peri: Peridynamics example of cylinder hit by projectile
pour: pouring of granular particles into a 3d box, then chute flow
rigid: rigid bodies modeled as independent or coupled
shear: sideways shear applied to 2d solid, with and without a void :tb(s=:)
diff --git a/doc/Section_history.html b/doc/Section_history.html
index 5272e34c21..fb75631d1b 100644
--- a/doc/Section_history.html
+++ b/doc/Section_history.html
@@ -32,7 +32,6 @@ are being worked on; some haven't been implemented because of lack of
time or interest; others are just a lot of work!
Force fields:
@@ -123,7 +138,8 @@ commands)
- pairwise potentials: Lennard-Jones, Buckingham, Morse, Yukawa, soft, class 2 (COMPASS), tabulated
- charged pairwise potentials: Coulombic, point-dipole
- manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), Stillinger-Weber, Tersoff, AI-REBO
-
- coarse-grain potentials: granular, DPD, GayBerne, REsquared, colloidal
+
- coarse-grain potentials: DPD, GayBerne, REsquared, colloidal
+
- mesoscopic potentials: granular, Peridynamics
- bond potentials: harmonic, FENE, Morse, nonlinear, class 2, quartic (breakable)
- angle potentials: harmonic, CHARMM, cosine, cosine/squared, class 2 (COMPASS)
- dihedral potentials: harmonic, CHARMM, multi-harmonic, helix, class 2 (COMPASS), OPLS
@@ -160,6 +176,7 @@ commands)
- harmonic (umbrella) constraint forces
- independent or coupled rigid body integration
- SHAKE bond and angle constraints
+
- bond breaking, formation, swapping
- walls of various kinds
- targeted molecular dynamics (TMD) and steered molecule dynamics (SMD) constraints
- non-equilibrium molecular dynamics (NEMD)
@@ -171,10 +188,9 @@ commands)
- velocity-Verlet integrator
- Brownian dynamics
-
- energy minimization via conjugate gradient relaxation
+
- energy minimization via conjugate gradient or steepest descent relaxation
- rRESPA hierarchical timestepping
-
- parallel tempering (replica exchange)
-
- run multiple independent simulations simultaneously
+
- parallel tempering (replica exchange)
Output:
@@ -455,6 +471,8 @@ the list.
+| Tersoff/ZBL potential | Dave Farrell (Northwestern U) |
+| peridynamics | Mike Parks (Sandia) |
| fix smd for steered MD | Axel Kohlmeyer (U Penn) |
| GROMACS pair potentials | Mark Stevens (Sandia) |
| lmp2vmd tool | Axel Kohlmeyer (U Penn) |
diff --git a/doc/Section_intro.txt b/doc/Section_intro.txt
index 5ff97a316e..982399b30c 100644
--- a/doc/Section_intro.txt
+++ b/doc/Section_intro.txt
@@ -95,6 +95,21 @@ favorite interatomic potential, boundary condition, or atom type, see
"this section"_Section_modify.html, which describes how you can add it to
LAMMPS.
+General features: h4
+
+ runs on a single processor or in parallel
+ distributed-memory message-passing parallelism (MPI)
+ spatial-decomposition of simulation domain for parallelism
+ open-source distribution
+ highly portable C++
+ optional libraries needed: MPI and single-processor FFT
+ easy to extend with new features and functionality
+ in parallel, run one or multiple simulations simultaneously
+ runs from an input script
+ syntax for defining and using variables and formulas
+ syntax for looping over runs and breaking out of loops
+ run a series of simluations from one script :ul
+
Kinds of systems LAMMPS can simulate: :h4
("atom style"_atom_style.html command)
@@ -107,7 +122,7 @@ Kinds of systems LAMMPS can simulate: :h4
coarse-grained mesoscale models
ellipsoidal particles
point dipolar particles
- hybrid systems :ul
+ hybrid combinations of these :ul
Force fields: :h4
("pair style"_pair_style.html, "bond style"_bond_style.html,
@@ -120,7 +135,8 @@ commands)
charged pairwise potentials: Coulombic, point-dipole
manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), \
Stillinger-Weber, Tersoff, AI-REBO
- coarse-grain potentials: granular, DPD, GayBerne, REsquared, colloidal
+ coarse-grain potentials: DPD, GayBerne, REsquared, colloidal
+ mesoscopic potentials: granular, Peridynamics
bond potentials: harmonic, FENE, Morse, nonlinear, class 2, \
quartic (breakable)
angle potentials: harmonic, CHARMM, cosine, cosine/squared, \
@@ -160,6 +176,7 @@ Ensembles, constraints, and boundary conditions: :h4
harmonic (umbrella) constraint forces
independent or coupled rigid body integration
SHAKE bond and angle constraints
+ bond breaking, formation, swapping
walls of various kinds
targeted molecular dynamics (TMD) and steered molecule dynamics (SMD) constraints
non-equilibrium molecular dynamics (NEMD)
@@ -170,10 +187,9 @@ Integrators: :h4
velocity-Verlet integrator
Brownian dynamics
- energy minimization via conjugate gradient relaxation
+ energy minimization via conjugate gradient or steepest descent relaxation
rRESPA hierarchical timestepping
- parallel tempering (replica exchange)
- run multiple independent simulations simultaneously :ul
+ parallel tempering (replica exchange) :ul
Output: :h4
("dump"_dump.html, "restart"_restart.html commands)
@@ -441,6 +457,8 @@ the list.
:link(sjp,http://www.cs.sandia.gov/~sjplimp)
+Tersoff/ZBL potential : Dave Farrell (Northwestern U)
+peridynamics : Mike Parks (Sandia)
fix smd for steered MD : Axel Kohlmeyer (U Penn)
GROMACS pair potentials : Mark Stevens (Sandia)
lmp2vmd tool : Axel Kohlmeyer (U Penn)
diff --git a/doc/Section_start.html b/doc/Section_start.html
index 89c9cecf3f..a3fbb214ca 100644
--- a/doc/Section_start.html
+++ b/doc/Section_start.html
@@ -297,6 +297,7 @@ typing "make package".
| meam | modified embedded atom method (MEAM) potential |
| molecule | force fields for molecular systems |
| opt | optimized versions of a few pair potentials |
+| peri | Peridynamics model and potential |
| poems | coupled rigid body motion |
| xtc | dump atom snapshots in XTC format
|
diff --git a/doc/Section_start.txt b/doc/Section_start.txt
index c037f44283..72c3ad65b8 100644
--- a/doc/Section_start.txt
+++ b/doc/Section_start.txt
@@ -291,6 +291,7 @@ manybody : metal, 3-body, bond-order potentials
meam : modified embedded atom method (MEAM) potential
molecule : force fields for molecular systems
opt : optimized versions of a few pair potentials
+peri : Peridynamics model and potential
poems : coupled rigid body motion
xtc : dump atom snapshots in XTC format :tb(s=:)
diff --git a/doc/compute.html b/doc/compute.html
index a5e7195fa8..f094b1ca90 100644
--- a/doc/compute.html
+++ b/doc/compute.html
@@ -127,7 +127,6 @@ available in LAMMPS:
- temp/asphere - temperature of aspherical particles
- temp/com - temperature after subtracting center-of-mass velocity
- temp/deform - temperature excluding box deformation velocity
-
- temp/dipole - temperature of point dipolar particles
- temp/partial - temperature excluding one or more dimensions of velocity
- temp/ramp - temperature excluding ramped velocity component
- temp/region - temperature of a region of atoms
diff --git a/doc/compute.txt b/doc/compute.txt
index 38e842bbec..9d5eba5bfd 100644
--- a/doc/compute.txt
+++ b/doc/compute.txt
@@ -124,7 +124,6 @@ available in LAMMPS:
"temp/asphere"_compute_temp_asphere.html - temperature of aspherical particles
"temp/com"_compute_temp_com.html - temperature after subtracting center-of-mass velocity
"temp/deform"_compute_temp_deform.html - temperature excluding box deformation velocity
-"temp/dipole"_compute_temp_dipole.html - temperature of point dipolar particles
"temp/partial"_compute_temp_partial.html - temperature excluding one or more dimensions of velocity
"temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component
"temp/region"_compute_temp_region.html - temperature of a region of atoms
diff --git a/doc/fix_wall_gran.html b/doc/fix_wall_gran.html
index 3fbaac3a74..df492c9ec0 100644
--- a/doc/fix_wall_gran.html
+++ b/doc/fix_wall_gran.html
@@ -35,11 +35,12 @@
- args = list of arguments for a particular style
-
- xplane or yplane or zplane args = lo hi
+
xplane or yplane or zplane args = lo hi
lo,hi = position of lower and upper plane (distance units), either can be NULL)
zcylinder args = radius
- radius = cylinder radius (distance units)
-zero or more keyword/value pairs may be appended to args
+ radius = cylinder radius (distance units)
+
+ - zero or more keyword/value pairs may be appended to args
- keyword = wiggle or shear
diff --git a/doc/fix_wall_gran.txt b/doc/fix_wall_gran.txt
index 488eea0af9..08e515452b 100644
--- a/doc/fix_wall_gran.txt
+++ b/doc/fix_wall_gran.txt
@@ -25,7 +25,7 @@ args = list of arguments for a particular style :l
{xplane} or {yplane} or {zplane} args = lo hi
lo,hi = position of lower and upper plane (distance units), either can be NULL)
{zcylinder} args = radius
- radius = cylinder radius (distance units)
+ radius = cylinder radius (distance units) :pre
zero or more keyword/value pairs may be appended to args :l
keyword = {wiggle} or {shear} :l
{wiggle} values = dim amplitude period
diff --git a/doc/pair_coeff.html b/doc/pair_coeff.html
index 5b7c071ef4..ea9092ca61 100644
--- a/doc/pair_coeff.html
+++ b/doc/pair_coeff.html
@@ -105,9 +105,9 @@ the pair_style command, and coefficients specified by the associated
- pair_style eam/fs - Finnis-Sinclair EAM
- pair_style eam/fs/opt - optimized version of Finnis-Sinclair EAM
- pair_style gayberne - Gay-Berne ellipsoidal potential
-
- pair_style gran/hertzian - granular potential with Hertzian interactions
-
- pair_style gran/history - granular potential with history effects
-
- pair_style gran/no_history - granular potential without history effects
+
- pair_style gran/hertz/history - granular potential with Hertzian interactions
+
- pair_style gran/hooke - granular potential with history effects
+
- pair_style gran/hooke/history - granular potential without history effects
- pair_style lj/charmm/coul/charmm - CHARMM potential with cutoff Coulomb
- pair_style lj/charmm/coul/charmm/implicit - CHARMM for implicit solvent
- pair_style lj/charmm/coul/long - CHARMM with long-range Coulomb
diff --git a/doc/pair_coeff.txt b/doc/pair_coeff.txt
index 60913fed19..af62d62d44 100644
--- a/doc/pair_coeff.txt
+++ b/doc/pair_coeff.txt
@@ -101,9 +101,9 @@ the pair_style command, and coefficients specified by the associated
"pair_style eam/fs"_pair_eam.html - Finnis-Sinclair EAM
"pair_style eam/fs/opt"_pair_eam.html - optimized version of Finnis-Sinclair EAM
"pair_style gayberne"_pair_gayberne.html - Gay-Berne ellipsoidal potential
-"pair_style gran/hertzian"_pair_gran.html - granular potential with Hertzian interactions
-"pair_style gran/history"_pair_gran.html - granular potential with history effects
-"pair_style gran/no_history"_pair_gran.html - granular potential without history effects
+"pair_style gran/hertz/history"_pair_gran.html - granular potential with Hertzian interactions
+"pair_style gran/hooke"_pair_gran.html - granular potential with history effects
+"pair_style gran/hooke/history"_pair_gran.html - granular potential without history effects
"pair_style lj/charmm/coul/charmm"_pair_charmm.html - CHARMM potential with cutoff Coulomb
"pair_style lj/charmm/coul/charmm/implicit"_pair_charmm.html - CHARMM for implicit solvent
"pair_style lj/charmm/coul/long"_pair_charmm.html - CHARMM with long-range Coulomb
diff --git a/doc/pair_style.html b/doc/pair_style.html
index 69ae43307b..8edb82b09e 100644
--- a/doc/pair_style.html
+++ b/doc/pair_style.html
@@ -107,9 +107,9 @@ the pair_style command, and coefficients specified by the associated
- pair_style eam/fs - Finnis-Sinclair EAM
- pair_style eam/fs/opt - optimized version of Finnis-Sinclair EAM
- pair_style gayberne - Gay-Berne ellipsoidal potential
-
- pair_style gran/hertzian - granular potential with Hertzian interactions
-
- pair_style gran/history - granular potential with history effects
-
- pair_style gran/no_history - granular potential without history effects
+
- pair_style gran/hertz/history - granular potential with Hertzian interactions
+
- pair_style gran/hooke - granular potential with history effects
+
- pair_style gran/hooke/history - granular potential without history effects
- pair_style lj/charmm/coul/charmm - CHARMM potential with cutoff Coulomb
- pair_style lj/charmm/coul/charmm/implicit - CHARMM for implicit solvent
- pair_style lj/charmm/coul/long - CHARMM with long-range Coulomb
diff --git a/doc/pair_style.txt b/doc/pair_style.txt
index f96bc89f84..953abfc80a 100644
--- a/doc/pair_style.txt
+++ b/doc/pair_style.txt
@@ -103,9 +103,9 @@ the pair_style command, and coefficients specified by the associated
"pair_style eam/fs"_pair_eam.html - Finnis-Sinclair EAM
"pair_style eam/fs/opt"_pair_eam.html - optimized version of Finnis-Sinclair EAM
"pair_style gayberne"_pair_gayberne.html - Gay-Berne ellipsoidal potential
-"pair_style gran/hertzian"_pair_gran.html - granular potential with Hertzian interactions
-"pair_style gran/history"_pair_gran.html - granular potential with history effects
-"pair_style gran/no_history"_pair_gran.html - granular potential without history effects
+"pair_style gran/hertz/history"_pair_gran.html - granular potential with Hertzian interactions
+"pair_style gran/hooke"_pair_gran.html - granular potential with history effects
+"pair_style gran/hooke/history"_pair_gran.html - granular potential without history effects
"pair_style lj/charmm/coul/charmm"_pair_charmm.html - CHARMM potential with cutoff Coulomb
"pair_style lj/charmm/coul/charmm/implicit"_pair_charmm.html - CHARMM for implicit solvent
"pair_style lj/charmm/coul/long"_pair_charmm.html - CHARMM with long-range Coulomb
|