From f0f3a5f4b8e9d333bd3c9904c130621e9ae0cc09 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 10 Feb 2014 20:45:07 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11516 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/compute.html | 18 +++++- doc/compute.txt | 18 +++++- doc/compute_pressure.html | 24 ++++--- doc/compute_pressure.txt | 26 +++++--- doc/compute_stress_atom.html | 57 +++++++++++------ doc/compute_stress_atom.txt | 55 +++++++++++----- doc/pair_coeff.html | 118 +++++------------------------------ doc/pair_coeff.txt | 118 +++++------------------------------ doc/pair_hybrid.html | 10 +-- doc/pair_hybrid.txt | 10 +-- doc/pair_modify.html | 40 +++++++++--- doc/pair_modify.txt | 38 ++++++++--- doc/pair_style.html | 39 ++++++++---- doc/pair_style.txt | 39 ++++++++---- 14 files changed, 305 insertions(+), 305 deletions(-) diff --git a/doc/compute.html b/doc/compute.html index 53079c391e..892803f384 100644 --- a/doc/compute.html +++ b/doc/compute.html @@ -165,7 +165,19 @@ calculations accessed in the various ways described above.

Each compute style has its own doc page which describes its arguments and what it does. Here is an alphabetic list of compute styles -available in LAMMPS: +available in LAMMPS. They are also given in more compact form in the +compute section of this page. +

+

There are also additional compute styles (not listed here) submitted +by users which are included in the LAMMPS distribution. The list of +these with links to the individual styles are given in the compute +section of this page. +

+

There are also additional accelerated compute styles (note listed +here) included in the LAMMPS distribution for faster performance on +CPUs and GPUs. The list of these with links to the individual styles +are given in the compute section of this +page.

There are also additional compute styles submitted by users which are diff --git a/doc/compute.txt b/doc/compute.txt index 30be93b472..e5b6f9c2e7 100644 --- a/doc/compute.txt +++ b/doc/compute.txt @@ -160,7 +160,19 @@ calculations accessed in the various ways described above. Each compute style has its own doc page which describes its arguments and what it does. Here is an alphabetic list of compute styles -available in LAMMPS: +available in LAMMPS. They are also given in more compact form in the +compute section of "this page"_Section_commands.html#cmd_5. + +There are also additional compute styles (not listed here) submitted +by users which are included in the LAMMPS distribution. The list of +these with links to the individual styles are given in the compute +section of "this page"_Section_commands.html#cmd_5. + +There are also additional accelerated compute styles (note listed +here) included in the LAMMPS distribution for faster performance on +CPUs and GPUs. The list of these with links to the individual styles +are given in the compute section of "this +page"_Section_commands.html#cmd_5. "angle/local"_compute_bond_local.html - theta and energy of each angle "atom/molecule"_compute_atom_molecule.html - sum per-atom properties for each molecule @@ -175,6 +187,7 @@ available in LAMMPS: "coord/atom"_compute_coord_atom.html - coordination number for each atom "damage/atom"_compute_damage_atom.html - Peridynamic damage for each atom "dihedral/local"_compute_dihedral_local.html - angle of each dihedral +"dilatation/atom"_compute_dilatation_atom.html - Peridynamic dilatation for each atom "displace/atom"_compute_displace_atom.html - displacement of each atom "erotate/asphere"_compute_erotate_asphere.html - rotational energy of aspherical particles "erotate/rigid"_compute_erotate_rigid.html - rotational energy of rigid bodies @@ -192,10 +205,12 @@ available in LAMMPS: "ke/rigid"_compute_ke_rigid.html - translational kinetic energy of rigid bodies "msd"_compute_msd.html - mean-squared displacement of group of atoms "msd/molecule"_compute_msd_molecule.html - mean-squared displacement for each molecule +"msd/nongauss"_compute_msd_nongauss.html - MSD and non-Gaussian parameter of group of atoms "pair"_compute_pair.html - values computed by a pair style "pair/local"_compute_pair_local.html - distance/energy/force of each pairwise interaction "pe"_compute_pe.html - potential energy "pe/atom"_compute_pe_atom.html - potential energy for each atom +"plasticity/atom"_compute_plasticity_atom.html - Peridynamic plasticity for each atom "pressure"_compute_pressure.html - total pressure and pressure tensor "property/atom"_compute_property_atom.html - convert atom attributes to per-atom vectors/arrays "property/local"_compute_property_local.html - convert local attributes to localvectors/arrays @@ -215,6 +230,7 @@ available in LAMMPS: "temp/region"_compute_temp_region.html - temperature of a region of atoms "temp/sphere"_compute_temp_sphere.html - temperature of spherical particles "ti"_compute_ti.html - thermodyanmic integration free energy values +"vacf"_compute_vacf.html - velocity-autocorrelation function of group of atoms "voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom :ul There are also additional compute styles submitted by users which are diff --git a/doc/compute_pressure.html b/doc/compute_pressure.html index e59fa51001..828a970e51 100644 --- a/doc/compute_pressure.html +++ b/doc/compute_pressure.html @@ -19,14 +19,14 @@

Examples:

-
compute 1 all pressure myTemp
-compute 1 all pressure thermo_temp pair bond 
+
compute 1 all pressure thermo_temp
+compute 1 all pressure NULL pair bond 
 

Description:

@@ -68,12 +68,20 @@ means include all terms except the kinetic energy ke.

The temperature and kinetic energy tensor is not calculated by this compute, but rather by the temperature compute specified with the -command. Normally this compute should calculate the temperature of -all atoms for consistency with the virial term, but any compute style -that calculates temperature can be used, e.g. one that excludes frozen -atoms or other degrees of freedom. +command. If the kinetic energy is not included in the pressure, than +the temperature compute is not used and can be specified as NULL. +Normally the temperature compute used by compute pressure should +calculate the temperature of all atoms for consistency with the virial +term, but any compute style that calculates temperature can be used, +e.g. one that excludes frozen atoms or other degrees of freedom.

-

Note that the N in the first formula above is really +

Note that if desired the specified temperature compute can be one that +subtracts off a bias to calculate a temperature using only the thermal +velocity of the atoms, e.g. by subtracting a background streaming +velocity. See the doc pages for individual compute +commands to determine which ones include a bias. +

+

Also note that the N in the first formula above is really degrees-of-freedom divided by d = dimensionality, where the DOF value is calcluated by the temperature compute. See the various compute temperature styles for details. diff --git a/doc/compute_pressure.txt b/doc/compute_pressure.txt index da4dc251c3..14f95dadb8 100644 --- a/doc/compute_pressure.txt +++ b/doc/compute_pressure.txt @@ -15,14 +15,14 @@ compute ID group-ID pressure temp-ID keyword ... :pre ID, group-ID are documented in "compute"_compute.html command pressure = style name of this compute command -temp-ID = ID of compute that calculates temperature +temp-ID = ID of compute that calculates temperature, can be NULL if not needed zero or more keywords may be appended keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {kspace} or {fix} or {virial} :ul [Examples:] -compute 1 all pressure myTemp -compute 1 all pressure thermo_temp pair bond :pre +compute 1 all pressure thermo_temp +compute 1 all pressure NULL pair bond :pre [Description:] @@ -51,7 +51,7 @@ ordered xx, yy, zz, xy, xz, yz. The equation for the I,J components (where I and J = x,y,z) is similar to the above formula, except that the first term uses components of the kinetic energy tensor and the second term uses components of the virial tensor: - + :c,image(Eqs/pressure_tensor.jpg) If no extra keywords are listed, the entire equations above are @@ -64,12 +64,20 @@ means include all terms except the kinetic energy {ke}. The temperature and kinetic energy tensor is not calculated by this compute, but rather by the temperature compute specified with the -command. Normally this compute should calculate the temperature of -all atoms for consistency with the virial term, but any compute style -that calculates temperature can be used, e.g. one that excludes frozen -atoms or other degrees of freedom. +command. If the kinetic energy is not included in the pressure, than +the temperature compute is not used and can be specified as NULL. +Normally the temperature compute used by compute pressure should +calculate the temperature of all atoms for consistency with the virial +term, but any compute style that calculates temperature can be used, +e.g. one that excludes frozen atoms or other degrees of freedom. -Note that the N in the first formula above is really +Note that if desired the specified temperature compute can be one that +subtracts off a bias to calculate a temperature using only the thermal +velocity of the atoms, e.g. by subtracting a background streaming +velocity. See the doc pages for individual "compute +commands"_compute.html to determine which ones include a bias. + +Also note that the N in the first formula above is really degrees-of-freedom divided by d = dimensionality, where the DOF value is calcluated by the temperature compute. See the various "compute temperature"_compute.html styles for details. diff --git a/doc/compute_stress_atom.html b/doc/compute_stress_atom.html index 6ceeb10799..ceab89a087 100644 --- a/doc/compute_stress_atom.html +++ b/doc/compute_stress_atom.html @@ -13,17 +13,19 @@

Syntax:

-
compute ID group-ID stress/atom keyword ... 
+
compute ID group-ID stress/atom temp-ID keyword ... 
 
  • ID, group-ID are documented in compute command
  • stress/atom = style name of this compute command +
  • temp-ID = ID of compute that calculates temperature, can be NULL if not needed
  • zero or more keywords may be appended
  • keyword = ke or pair or bond or angle or dihedral or improper or kspace or fix or virial

Examples:

-
compute 1 mobile stress/atom
-compute 1 all stress/atom pair bond 
+
compute 1 mobile stress/atom NULL
+compute 1 mobile stress/atom myRamp
+compute 1 all stress/atom NULL pair bond 
 

Description:

@@ -40,19 +42,21 @@ the symmetric tensor:

-

The first term is a kinetic energy contribution for atom I. The -second term is a pairwise energy contribution where n loops over the -Np neighbors of atom I, r1 and r2 are the positions of the 2 -atoms in the pairwise interaction, and F1 and F2 are the forces on -the 2 atoms resulting from the pairwise interaction. The third term -is a bond contribution of similar form for the Nb bonds which atom -I is part of. There are similar terms for the Na angle, Nd -dihedral, and Ni improper interactions atom I is part of. There -is also a term for the KSpace contribution from long-range Coulombic -interactions, if defined. Finally, there is a term for the Nf -fixes that apply internal constraint forces to atom I. -Currently, only the fix shake and fix -rigid commands contribute to this term. +

The first term is a kinetic energy contribution for atom I. See +details below on how the specified temp-ID can affect the velocities +used in this calculation. The second term is a pairwise energy +contribution where n loops over the Np neighbors of atom I, r1 +and r2 are the positions of the 2 atoms in the pairwise interaction, +and F1 and F2 are the forces on the 2 atoms resulting from the +pairwise interaction. The third term is a bond contribution of +similar form for the Nb bonds which atom I is part of. There are +similar terms for the Na angle, Nd dihedral, and Ni improper +interactions atom I is part of. There is also a term for the KSpace +contribution from long-range Coulombic interactions, if defined. +Finally, there is a term for the Nf fixes that apply +internal constraint forces to atom I. Currently, only the fix +shake and fix rigid commands +contribute to this term.

As the coefficients in the formula imply, a virial contribution produced by a small set of atoms (e.g. 4 atoms in a dihedral or 3 @@ -84,13 +88,30 @@ per-atom stress is calculated. Thus it can significantly increase the cost of the PPPM calculation if it is needed on a large fraction of the simulation timesteps.

+

The temp-ID argument can be used to affect the per-atom velocities +used in the kinetic energy contribution to the total stress. If the +kinetic energy is not included in the stress, than the temperature +compute is not used and can be specified as NULL. If the kinetic +energy is included and you wish to use atom velocities as-is, then +temp-ID can also be specified as NULL. If desired, the specified +temperature compute can be one that subtracts off a bias to leave each +atom with only a thermal velocity to use in the formula above, e.g. by +subtracting a background streaming velocity. See the doc pages for +individual compute commands to determine which ones +include a bias. +

+
+

Note that as defined in the formula, per-atom stress is the negative of the per-atom pressure tensor. It is also really a stress*volume formulation, meaning the computed quantity is in units of pressure*volume. It would need to be divided by a per-atom volume to have units of stress (pressure), but an individual atom's volume is not well defined or easy to compute in a deformed solid or a liquid. -Thus, if the diagonal components of the per-atom stress tensor are +See the compute voronoi/atom command for +one possible way to estimate a per-atom volume. +

+

Thus, if the diagonal components of the per-atom stress tensor are summed for all atoms in the system and the sum is divided by dV, where d = dimension and V is the volume of the system, the result should be -P, where P is the total pressure of the system. @@ -98,7 +119,7 @@ d = dimension and V is the volume of the system, the result should be

These lines in an input script for a 3d system should yield that result. I.e. the last 2 columns of thermo output will be the same:

-
compute		peratom all stress/atom
+
compute		peratom all stress/atom NULL
 compute		p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
 variable	press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
 thermo_style	custom step temp etotal press v_press 
diff --git a/doc/compute_stress_atom.txt b/doc/compute_stress_atom.txt
index 1178732f5f..a45f1b3876 100644
--- a/doc/compute_stress_atom.txt
+++ b/doc/compute_stress_atom.txt
@@ -10,17 +10,19 @@ compute stress/atom command :h3
 
 [Syntax:]
 
-compute ID group-ID stress/atom keyword ... :pre
+compute ID group-ID stress/atom temp-ID keyword ... :pre
 
 ID, group-ID are documented in "compute"_compute.html command
 stress/atom = style name of this compute command
+temp-ID = ID of compute that calculates temperature, can be NULL if not needed
 zero or more keywords may be appended
 keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {kspace} or {fix} or {virial} :ul
 
 [Examples:]
 
-compute 1 mobile stress/atom
-compute 1 all stress/atom pair bond :pre
+compute 1 mobile stress/atom NULL
+compute 1 mobile stress/atom myRamp
+compute 1 all stress/atom NULL pair bond :pre
 
 [Description:]
 
@@ -37,19 +39,21 @@ the symmetric tensor:
 
 :c,image(Eqs/stress_tensor.jpg)
 
-The first term is a kinetic energy contribution for atom {I}.  The
-second term is a pairwise energy contribution where {n} loops over the
-{Np} neighbors of atom {I}, {r1} and {r2} are the positions of the 2
-atoms in the pairwise interaction, and {F1} and {F2} are the forces on
-the 2 atoms resulting from the pairwise interaction.  The third term
-is a bond contribution of similar form for the {Nb} bonds which atom
-{I} is part of.  There are similar terms for the {Na} angle, {Nd}
-dihedral, and {Ni} improper interactions atom {I} is part of.  There
-is also a term for the KSpace contribution from long-range Coulombic
-interactions, if defined.  Finally, there is a term for the {Nf}
-"fixes"_fix.html that apply internal constraint forces to atom {I}.
-Currently, only the "fix shake"_fix_shake.html and "fix
-rigid"_fix_rigid.html commands contribute to this term.
+The first term is a kinetic energy contribution for atom {I}.  See
+details below on how the specified {temp-ID} can affect the velocities
+used in this calculation.  The second term is a pairwise energy
+contribution where {n} loops over the {Np} neighbors of atom {I}, {r1}
+and {r2} are the positions of the 2 atoms in the pairwise interaction,
+and {F1} and {F2} are the forces on the 2 atoms resulting from the
+pairwise interaction.  The third term is a bond contribution of
+similar form for the {Nb} bonds which atom {I} is part of.  There are
+similar terms for the {Na} angle, {Nd} dihedral, and {Ni} improper
+interactions atom {I} is part of.  There is also a term for the KSpace
+contribution from long-range Coulombic interactions, if defined.
+Finally, there is a term for the {Nf} "fixes"_fix.html that apply
+internal constraint forces to atom {I}.  Currently, only the "fix
+shake"_fix_shake.html and "fix rigid"_fix_rigid.html commands
+contribute to this term.
 
 As the coefficients in the formula imply, a virial contribution
 produced by a small set of atoms (e.g. 4 atoms in a dihedral or 3
@@ -81,12 +85,29 @@ per-atom stress is calculated.  Thus it can significantly increase the
 cost of the PPPM calculation if it is needed on a large fraction of
 the simulation timesteps.
 
+The {temp-ID} argument can be used to affect the per-atom velocities
+used in the kinetic energy contribution to the total stress.  If the
+kinetic energy is not included in the stress, than the temperature
+compute is not used and can be specified as NULL.  If the kinetic
+energy is included and you wish to use atom velocities as-is, then
+{temp-ID} can also be specified as NULL.  If desired, the specified
+temperature compute can be one that subtracts off a bias to leave each
+atom with only a thermal velocity to use in the formula above, e.g. by
+subtracting a background streaming velocity.  See the doc pages for
+individual "compute commands"_compute.html to determine which ones
+include a bias.
+
+:line
+
 Note that as defined in the formula, per-atom stress is the negative
 of the per-atom pressure tensor.  It is also really a stress*volume
 formulation, meaning the computed quantity is in units of
 pressure*volume.  It would need to be divided by a per-atom volume to
 have units of stress (pressure), but an individual atom's volume is
 not well defined or easy to compute in a deformed solid or a liquid.
+See the "compute voronoi/atom"_compute_voronoi_atom.html command for
+one possible way to estimate a per-atom volume.
+
 Thus, if the diagonal components of the per-atom stress tensor are
 summed for all atoms in the system and the sum is divided by dV, where
 d = dimension and V is the volume of the system, the result should be
@@ -95,7 +116,7 @@ d = dimension and V is the volume of the system, the result should be
 These lines in an input script for a 3d system should yield that
 result.  I.e. the last 2 columns of thermo output will be the same:
 
-compute		peratom all stress/atom
+compute		peratom all stress/atom NULL
 compute		p all reduce sum c_peratom\[1\] c_peratom\[2\] c_peratom\[3\]
 variable	press equal -(c_p\[1\]+c_p\[2\]+c_p\[3\])/(3*vol)
 thermo_style	custom step temp etotal press v_press :pre
diff --git a/doc/pair_coeff.html b/doc/pair_coeff.html
index fd51164f86..fed17fdca0 100644
--- a/doc/pair_coeff.html
+++ b/doc/pair_coeff.html
@@ -110,111 +110,27 @@ for
 

-

Here is an alphabetic list of pair styles defined in LAMMPS. Click on -the style to display the formula it computes, arguments specified in -the pair_style command, and coefficients specified by the associated -pair_coeff command. -

-

Note that there are also additional pair styles submitted by users -which are included in the LAMMPS distribution. The list of these with -links to the individual styles are given in the pair section of this +

The alphabetic list of pair styles defined in LAMMPS is given on the +pair_style doc page. They are also given in more +compact form in the pair section of this page.

-

There are also additional accelerated pair styles included in the -LAMMPS distribution for faster performance on CPUs and GPUs. The list -of these with links to the individual styles are given in the pair +

Click on the style to display the formula it computes, arguments +specified in the pair_style command, and coefficients specified by the +associated pair_coeff command. +

+

Note that there are also additional pair styles (not listed on the +pair_style doc page) submitted by users which are +included in the LAMMPS distribution. The list of these with links to +the individual styles are given in the pair section of this +page. +

+

There are also additional accelerated pair styles (not listed on the +pair_style doc page) included in the LAMMPS +distribution for faster performance on CPUs and GPUs. The list of +these with links to the individual styles are given in the pair section of this page.

- -

Restrictions: diff --git a/doc/pair_coeff.txt b/doc/pair_coeff.txt index 0ab31644c7..2f7e17abb9 100644 --- a/doc/pair_coeff.txt +++ b/doc/pair_coeff.txt @@ -107,111 +107,27 @@ Windows: :line -Here is an alphabetic list of pair styles defined in LAMMPS. Click on -the style to display the formula it computes, arguments specified in -the pair_style command, and coefficients specified by the associated -"pair_coeff"_pair_coeff.html command. - -Note that there are also additional pair styles submitted by users -which are included in the LAMMPS distribution. The list of these with -links to the individual styles are given in the pair section of "this +The alphabetic list of pair styles defined in LAMMPS is given on the +"pair_style"_pair_style.html doc page. They are also given in more +compact form in the pair section of "this page"_Section_commands.html#cmd_5. -There are also additional accelerated pair styles included in the -LAMMPS distribution for faster performance on CPUs and GPUs. The list -of these with links to the individual styles are given in the pair +Click on the style to display the formula it computes, arguments +specified in the pair_style command, and coefficients specified by the +associated "pair_coeff"_pair_coeff.html command. + +Note that there are also additional pair styles (not listed on the +"pair_style"_pair_style.html doc page) submitted by users which are +included in the LAMMPS distribution. The list of these with links to +the individual styles are given in the pair section of "this +page"_Section_commands.html#cmd_5. + +There are also additional accelerated pair styles (not listed on the +"pair_style"_pair_style.html doc page) included in the LAMMPS +distribution for faster performance on CPUs and GPUs. The list of +these with links to the individual styles are given in the pair section of "this page"_Section_commands.html#cmd_5. -"pair_style hybrid"_pair_hybrid.html - multiple styles of pairwise interactions -"pair_style hybrid/overlay"_pair_hybrid.html - multiple styles of superposed pairwise interactions :ul - -"pair_style adp"_pair_adp.html - angular dependent potential (ADP) of Mishin -"pair_style airebo"_pair_airebo.html - AIREBO potential of Stuart -"pair_style beck"_pair_beck.html - Beck potential -"pair_style body"_pair_body.html - interactions between body particles -"pair_style bop"_pair_bop.html - BOP potential of Pettifor -"pair_style born"_pair_born.html - Born-Mayer-Huggins potential -"pair_style born/coul/long"_pair_born.html - Born-Mayer-Huggins with long-range Coulombics -"pair_style born/coul/msm"_pair_born.html - Born-Mayer-Huggins with long-range MSM Coulombics -"pair_style born/coul/wolf"_pair_born.html - Born-Mayer-Huggins with Coulombics via Wolf potential -"pair_style brownian"_pair_brownian.html - Brownian potential for Fast Lubrication Dynamics -"pair_style brownian/poly"_pair_brownian.html - Brownian potential for Fast Lubrication Dynamics with polydispersity -"pair_style buck"_pair_buck.html - Buckingham potential -"pair_style buck/coul/cut"_pair_buck.html - Buckingham with cutoff Coulomb -"pair_style buck/coul/long"_pair_buck.html - Buckingham with long-range Coulombics -"pair_style buck/coul/msm"_pair_buck.html - Buckingham long-range MSM Coulombics -"pair_style buck/long/coul/long"_pair_buck.html - long-range Buckingham with long-range Coulombics -"pair_style colloid"_pair_colloid.html - integrated colloidal potential -"pair_style comb"_pair_comb.html - charge-optimized many-body (COMB) potential -"pair_style coul/cut"_pair_coul.html - cutoff Coulombic potential -"pair_style coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening -"pair_style coul/dsf"_pair_coul.html - Coulombics via damped shifted forces -"pair_style coul/long"_pair_coul.html - long-range Coulombic potential -"pair_style coul/msm"_pair_coul.html - long-range MSM Coulombics -"pair_style coul/wolf"_pair_coul.html - Coulombics via Wolf potential -"pair_style dipole/cut"_pair_dipole.html - point dipoles with cutoff -"pair_style dpd"_pair_dpd.html - dissipative particle dynamics (DPD) -"pair_style dpd/tstat"_pair_dpd.html - DPD thermostatting -"pair_style dsmc"_pair_dsmc.html - Direct Simulation Monte Carlo (DSMC) -"pair_style eam"_pair_eam.html - embedded atom method (EAM) -"pair_style eam/alloy"_pair_eam.html - alloy EAM -"pair_style eam/fs"_pair_eam.html - Finnis-Sinclair EAM -"pair_style eim"_pair_eim.html - embedded ion method (EIM) -"pair_style gauss"_pair_gauss.html - Gaussian potential -"pair_style gayberne"_pair_gayberne.html - Gay-Berne ellipsoidal potential -"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 hbond/dreiding/lj"_pair_hbond_dreiding.html - DREIDING hydrogen bonding LJ potential -"pair_style hbond/dreiding/morse"_pair_hbond_dreiding.html - DREIDING hydrogen bonding Morse potential -"pair_style kim"_pair_kim.html - interface to potentials provided by KIM project -"pair_style lcbop"_pair_lcbop.html - long-range bond-order potential (LCBOP) -"pair_style line/lj"_pair_line_lj.html - LJ potential between line segments -"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 -"pair_style lj/charmm/coul/msm"_pair_charmm.html - CHARMM with long-range MSM Coulombics -"pair_style lj/class2"_pair_class2.html - COMPASS (class 2) force field with no Coulomb -"pair_style lj/class2/coul/cut"_pair_class2.html - COMPASS with cutoff Coulomb -"pair_style lj/class2/coul/long"_pair_class2.html - COMPASS with long-range Coulomb -"pair_style lj/cut"_pair_lj.html - cutoff Lennard-Jones potential with no Coulomb -"pair_style lj/cut/coul/cut"_pair_lj.html - LJ with cutoff Coulomb -"pair_style lj/cut/coul/debye"_pair_lj.html - LJ with Debye screening added to Coulomb -"pair_style lj/cut/coul/dsf"_pair_lj.html - LJ with Coulombics via damped shifted forces -"pair_style lj/cut/coul/long"_pair_lj.html - LJ with long-range Coulombics -"pair_style lj/cut/coul/msm"_pair_lj.html - LJ with long-range MSM Coulombics -"pair_style lj/cut/tip4p/cut"_pair_lj.html - LJ with cutoff Coulomb for TIP4P water -"pair_style lj/cut/tip4p/long"_pair_lj.html - LJ with long-range Coulomb for TIP4P water -"pair_style lj/expand"_pair_lj_expand.html - Lennard-Jones for variable size particles -"pair_style lj/gromacs"_pair_gromacs.html - GROMACS-style Lennard-Jones potential -"pair_style lj/gromacs/coul/gromacs"_pair_gromacs.html - GROMACS-style LJ and Coulombic potential -"pair_style lj/long/coul/long"_pair_lj_long.html - long-range LJ and long-range Coulombics -"pair_style lj/long/tip4p/long"_pair_lj_long.html - long-range LJ and long-range Coulomb for TIP4P water -"pair_style lj/smooth"_pair_lj_smooth.html - smoothed Lennard-Jones potential -"pair_style lj/smooth/linear"_pair_lj_smooth_linear.html - linear smoothed Lennard-Jones potential -"pair_style lj96/cut"_pair_lj96.html - Lennard-Jones 9/6 potential -"pair_style lubricate"_pair_lubricate.html - hydrodynamic lubrication forces -"pair_style lubricate/poly"_pair_lubricate.html - hydrodynamic lubrication forces with polydispersity -"pair_style lubricateU"_pair_lubricateU.html - hydrodynamic lubrication forces for Fast Lubrication Dynamics -"pair_style lubricateU/poly"_pair_lubricateU.html - hydrodynamic lubrication forces for Fast Lubrication with polydispersity -"pair_style meam"_pair_meam.html - modified embedded atom method (MEAM) -"pair_style mie/cut"_pair_mie.html - Mie potential -"pair_style morse"_pair_morse.html - Morse potential -"pair_style peri/lps"_pair_peri.html - peridynamic LPS potential -"pair_style peri/pmb"_pair_peri.html - peridynamic PMB potential -"pair_style reax"_pair_reax.html - ReaxFF potential -"pair_style rebo"_pair_airebo.html - 2nd generation REBO potential of Brenner -"pair_style resquared"_pair_resquared.html - Everaers RE-Squared ellipsoidal potential -"pair_style soft"_pair_soft.html - Soft (cosine) potential -"pair_style sw"_pair_sw.html - Stillinger-Weber 3-body potential -"pair_style table"_pair_table.html - tabulated pair potential -"pair_style tersoff"_pair_tersoff.html - Tersoff 3-body potential -"pair_style tersoff/zbl"_pair_tersoff_zbl.html - Tersoff/ZBL 3-body potential -"pair_style tri/lj"_pair_tri_lj.html - LJ potential between triangles -"pair_style yukawa"_pair_yukawa.html - Yukawa potential -"pair_style yukawa/colloid"_pair_yukawa_colloid.html - screened Yukawa potential for finite-size particles -"pair_style zbl"_pair_zbl.html - Ziegler-Biersack-Littmark potential :ul - :line [Restrictions:] diff --git a/doc/pair_hybrid.html b/doc/pair_hybrid.html index 9965e6c71c..6bbb241ade 100644 --- a/doc/pair_hybrid.html +++ b/doc/pair_hybrid.html @@ -86,11 +86,11 @@ multiple times, due to the manner in which they were coded in Fortran.

In the pair_coeff commands, the name of a pair style must be added after the I,J type specification, with the remaining coefficients being those appropriate to that style. If the pair style is used -multiple times in the pair_style command with, then an additional -numeric argument must also be included which is the number from 1 to M -where M is the number of times the sub-style was listed in the pair -style command. The extra number indicates which instance of the -sub-style these coefficients apply to. +multiple times in the pair_style command, then an additional numeric +argument must also be specified which is a number from 1 to M where M +is the number of times the sub-style was listed in the pair style +command. The extra number indicates which instance of the sub-style +these coefficients apply to.

For example, consider a simulation with 3 atom types: types 1 and 2 are Ni atoms, type 3 are LJ atoms with charges. The following diff --git a/doc/pair_hybrid.txt b/doc/pair_hybrid.txt index a1f6ac3d93..185b9a0b51 100644 --- a/doc/pair_hybrid.txt +++ b/doc/pair_hybrid.txt @@ -80,11 +80,11 @@ multiple times, due to the manner in which they were coded in Fortran. In the pair_coeff commands, the name of a pair style must be added after the I,J type specification, with the remaining coefficients being those appropriate to that style. If the pair style is used -multiple times in the pair_style command with, then an additional -numeric argument must also be included which is the number from 1 to M -where M is the number of times the sub-style was listed in the pair -style command. The extra number indicates which instance of the -sub-style these coefficients apply to. +multiple times in the pair_style command, then an additional numeric +argument must also be specified which is a number from 1 to M where M +is the number of times the sub-style was listed in the pair style +command. The extra number indicates which instance of the sub-style +these coefficients apply to. For example, consider a simulation with 3 atom types: types 1 and 2 are Ni atoms, type 3 are LJ atoms with charges. The following diff --git a/doc/pair_modify.html b/doc/pair_modify.html index 201e072bd9..a5aa4a2025 100644 --- a/doc/pair_modify.html +++ b/doc/pair_modify.html @@ -13,13 +13,16 @@

Syntax:

-
pair_modify keyword value ... 
+
pair_modify keyword values ... 
 
  • one or more keyword/value pairs may be listed -
  • keyword = shift or mix or table or table/disp or tabinner or tabinner/disp or tail or compute +
  • keyword = pair or shift or mix or table or table/disp or tabinner or tabinner/disp or tail or compute -
      mix value = geometric or arithmetic or sixthpower
    +
      pair values = sub-style N
    +    sub-style = sub-style of pair hybrid
    +    N = which instance of sub-style (only if sub-style is used multiple times)
    +  mix value = geometric or arithmetic or sixthpower
       shift value = yes or no
       table value = N
         2^N = # of values in table
    @@ -45,6 +48,20 @@ pair_modify table 12
     

    Modify the parameters of the currently defined pair style. Not all parameters are relevant to all pair styles.

    +

    If used, the pair keyword must appear first in the list of keywords. +It can only be used with the hybrid and +hybrid/overlay pair styles. It means that the +following parameters will only be modified for the specified +sub-style, which must be a sub-style defined by the pair_style +hybrid command. If the sub-style is defined +multiple times, then an additional numeric argument N must also be +specified which is a number from 1 to M where M is the number of times +the sub-style was listed in the pair_style hybrid +command. The extra number indicates which instance of the sub-style +these modifications apply to. Note that if the pair keyword is not +used, and the pair style is hybrid or hybrid/overlay, the +pair_modify keywords will be applied to all sub-styles. +

    The mix keyword affects pair coefficients for interactions between atoms of type I and J, when I != J and the coefficients are not explicitly set in the input script. Note that coefficients for I = J @@ -155,11 +172,18 @@ those interactions.

    The compute keyword allows pairwise computations to be turned off, even though a pair_style is defined. This is not useful for running a real simulation, but can be useful for debugging -purposes or for computing only partial forces that do not include the -pairwise contribution. You can also do this by simply not defining a -pair_style, but a Kspace-compatible pair_style is -required if you also want to define a -kspace_style. This keyword gives you that option. +purposes or for performing a rerun simulation, when you +only wish to compute partial forces that do not include the pairwise +contribution. +

    +

    Two examples are as follows. First, this option allows you to perform +a simulation with pair_style hybrid with only a +subset of the hybrid sub-styles enabled. Second, this option allows +you to perform a simulation with only long-range interactions but no +short-range pairwise interactions. Doing this by simply not defining +a pair style will not work, because the +kspace_style command requires a Kspace-compatible +pair style be defined.

    Restrictions: none

    diff --git a/doc/pair_modify.txt b/doc/pair_modify.txt index 88e2151f94..af00c3a593 100644 --- a/doc/pair_modify.txt +++ b/doc/pair_modify.txt @@ -10,10 +10,13 @@ pair_modify command :h3 [Syntax:] -pair_modify keyword value ... :pre +pair_modify keyword values ... :pre one or more keyword/value pairs may be listed :ulb,l -keyword = {shift} or {mix} or {table} or {table/disp} or {tabinner} or {tabinner/disp} or {tail} or {compute} :l +keyword = {pair} or {shift} or {mix} or {table} or {table/disp} or {tabinner} or {tabinner/disp} or {tail} or {compute} :l + {pair} values = sub-style N + sub-style = sub-style of "pair hybrid"_pair_hybrid.html + N = which instance of sub-style (only if sub-style is used multiple times) {mix} value = {geometric} or {arithmetic} or {sixthpower} {shift} value = {yes} or {no} {table} value = N @@ -39,6 +42,20 @@ pair_modify table 12 :pre Modify the parameters of the currently defined pair style. Not all parameters are relevant to all pair styles. +If used, the {pair} keyword must appear first in the list of keywords. +It can only be used with the "hybrid and +hybrid/overlay"_pair_hybrid.html pair styles. It means that the +following parameters will only be modified for the specified +sub-style, which must be a sub-style defined by the "pair_style +hybrid"_pair_hybrid.html command. If the sub-style is defined +multiple times, then an additional numeric argument {N} must also be +specified which is a number from 1 to M where M is the number of times +the sub-style was listed in the "pair_style hybrid"_pair_hybrid.html +command. The extra number indicates which instance of the sub-style +these modifications apply to. Note that if the {pair} keyword is not +used, and the pair style is {hybrid} or {hybrid/overlay}, the +pair_modify keywords will be applied to all sub-styles. + The {mix} keyword affects pair coefficients for interactions between atoms of type I and J, when I != J and the coefficients are not explicitly set in the input script. Note that coefficients for I = J @@ -149,11 +166,18 @@ those interactions. :l,ule The {compute} keyword allows pairwise computations to be turned off, even though a "pair_style"_pair_style.html is defined. This is not useful for running a real simulation, but can be useful for debugging -purposes or for computing only partial forces that do not include the -pairwise contribution. You can also do this by simply not defining a -"pair_style"_pair_style.html, but a Kspace-compatible pair_style is -required if you also want to define a -"kspace_style"_kspace_style.html. This keyword gives you that option. +purposes or for performing a "rerun"_rerun.html simulation, when you +only wish to compute partial forces that do not include the pairwise +contribution. + +Two examples are as follows. First, this option allows you to perform +a simulation with "pair_style hybrid"_pair_hybrid.html with only a +subset of the hybrid sub-styles enabled. Second, this option allows +you to perform a simulation with only long-range interactions but no +short-range pairwise interactions. Doing this by simply not defining +a pair style will not work, because the +"kspace_style"_kspace_style.html command requires a Kspace-compatible +pair style be defined. [Restrictions:] none diff --git a/doc/pair_style.html b/doc/pair_style.html index 0cc9fa617d..eafbe4c59a 100644 --- a/doc/pair_style.html +++ b/doc/pair_style.html @@ -80,21 +80,24 @@ previously specified pair_coeff values.


    -

    Here is an alphabetic list of pair styles defined in LAMMPS. Click on -the style to display the formula it computes, arguments specified in -the pair_style command, and coefficients specified by the associated -pair_coeff command. -

    -

    Note that there are also additional pair styles submitted by users -which are included in the LAMMPS distribution. The list of these with -links to the individual styles are given in the pair section of this +

    Here is an alphabetic list of pair styles defined in LAMMPS. They are +also given in more compact form in the pair section of this page.

    -

    There are also additional accelerated pair styles included in the -LAMMPS distribution for faster performance on CPUs and GPUs. The list -of these with links to the individual styles are given in the pair +

    Click on the style to display the formula it computes, arguments +specified in the pair_style command, and coefficients specified by the +associated pair_coeff command. +

    +

    There are also additional pair styles (not listed here) submitted by +users which are included in the LAMMPS distribution. The list of +these with links to the individual styles are given in the pair section of this page.

    +

    There are also additional accelerated pair styles (not listed here) +included in the LAMMPS distribution for faster performance on CPUs and +GPUs. The list of these with links to the individual styles are given +in the pair section of this page. +

    • pair_style none - turn off pairwise interactions
    • pair_style hybrid - multiple styles of pairwise interactions
    • pair_style hybrid/overlay - multiple styles of superposed pairwise interactions @@ -117,13 +120,13 @@ section of this page.
    • pair_style buck/long/coul/long - long-range Buckingham with long-range Coulombics
    • pair_style colloid - integrated colloidal potential
    • pair_style comb - charge-optimized many-body (COMB) potential +
    • pair_style comb3 - charge-optimized many-body (COMB3) potential
    • pair_style coul/cut - cutoff Coulombic potential
    • pair_style coul/debye - cutoff Coulombic potential with Debye screening
    • pair_style coul/dsf - Coulombics via damped shifted forces
    • pair_style coul/long - long-range Coulombic potential
    • pair_style coul/msm - long-range MSM Coulombics
    • pair_style coul/wolf - Coulombics via Wolf potential -
    • pair_style dipole/cut - point dipoles with cutoff
    • pair_style dpd - dissipative particle dynamics (DPD)
    • pair_style dpd/tstat - DPD thermostatting
    • pair_style dsmc - Direct Simulation Monte Carlo (DSMC) @@ -154,12 +157,15 @@ section of this page.
    • pair_style lj/cut/coul/dsf - LJ with Coulombics via damped shifted forces
    • pair_style lj/cut/coul/long - LJ with long-range Coulombics
    • pair_style lj/cut/coul/msm - LJ with long-range MSM Coulombics +
    • pair_style dipole/cut - point dipoles with cutoff +
    • pair_style dipole/long - point dipoles with long-range Ewald
    • pair_style lj/cut/tip4p/cut - LJ with cutoff Coulomb for TIP4P water
    • pair_style lj/cut/tip4p/long - LJ with long-range Coulomb for TIP4P water
    • pair_style lj/expand - Lennard-Jones for variable size particles
    • pair_style lj/gromacs - GROMACS-style Lennard-Jones potential
    • pair_style lj/gromacs/coul/gromacs - GROMACS-style LJ and Coulombic potential
    • pair_style lj/long/coul/long - long-range LJ and long-range Coulombics +
    • pair_style lj/long/dipole/long - long-range LJ and long-range point dipoles
    • pair_style lj/long/tip4p/long - long-range LJ and long-range Coulomb for TIP4P water
    • pair_style lj/smooth - smoothed Lennard-Jones potential
    • pair_style lj/smooth/linear - linear smoothed Lennard-Jones potential @@ -171,8 +177,14 @@ section of this page.
    • pair_style meam - modified embedded atom method (MEAM)
    • pair_style mie/cut - Mie potential
    • pair_style morse - Morse potential +
    • pair_style nb3b/harmonic - nonbonded 3-body harmonic potential +
    • pair_style nm/cut - N-M potential +
    • pair_style nm/cut/coul/cut - N-M potential with cutoff Coulomb +
    • pair_style nm/cut/coul/long - N-M potential with long-range Coulombics +
    • pair_style peri/eps - peridynamic EPS potential
    • pair_style peri/lps - peridynamic LPS potential
    • pair_style peri/pmb - peridynamic PMB potential +
    • pair_style peri/ves - peridynamic VES potential
    • pair_style reax - ReaxFF potential
    • pair_style rebo - 2nd generation REBO potential of Brenner
    • pair_style resquared - Everaers RE-Squared ellipsoidal potential @@ -180,7 +192,10 @@ section of this page.
    • pair_style sw - Stillinger-Weber 3-body potential
    • pair_style table - tabulated pair potential
    • pair_style tersoff - Tersoff 3-body potential +
    • pair_style tersoff/mod - modified Tersoff 3-body potential
    • pair_style tersoff/zbl - Tersoff/ZBL 3-body potential +
    • pair_style tip4p/cut - Coulomb for TIP4P water w/out LJ +
    • pair_style tip4p/long - long-range Coulombics for TIP4P water w/out LJ
    • pair_style tri/lj - LJ potential between triangles
    • pair_style yukawa - Yukawa potential
    • pair_style yukawa/colloid - screened Yukawa potential for finite-size particles diff --git a/doc/pair_style.txt b/doc/pair_style.txt index cf908eb441..9115d34347 100644 --- a/doc/pair_style.txt +++ b/doc/pair_style.txt @@ -77,21 +77,24 @@ previously specified pair_coeff values. :line -Here is an alphabetic list of pair styles defined in LAMMPS. Click on -the style to display the formula it computes, arguments specified in -the pair_style command, and coefficients specified by the associated -"pair_coeff"_pair_coeff.html command. - -Note that there are also additional pair styles submitted by users -which are included in the LAMMPS distribution. The list of these with -links to the individual styles are given in the pair section of "this +Here is an alphabetic list of pair styles defined in LAMMPS. They are +also given in more compact form in the pair section of "this page"_Section_commands.html#cmd_5. -There are also additional accelerated pair styles included in the -LAMMPS distribution for faster performance on CPUs and GPUs. The list -of these with links to the individual styles are given in the pair +Click on the style to display the formula it computes, arguments +specified in the pair_style command, and coefficients specified by the +associated "pair_coeff"_pair_coeff.html command. + +There are also additional pair styles (not listed here) submitted by +users which are included in the LAMMPS distribution. The list of +these with links to the individual styles are given in the pair section of "this page"_Section_commands.html#cmd_5. +There are also additional accelerated pair styles (not listed here) +included in the LAMMPS distribution for faster performance on CPUs and +GPUs. The list of these with links to the individual styles are given +in the pair section of "this page"_Section_commands.html#cmd_5. + "pair_style none"_pair_none.html - turn off pairwise interactions "pair_style hybrid"_pair_hybrid.html - multiple styles of pairwise interactions "pair_style hybrid/overlay"_pair_hybrid.html - multiple styles of superposed pairwise interactions :ul @@ -114,13 +117,13 @@ section of "this page"_Section_commands.html#cmd_5. "pair_style buck/long/coul/long"_pair_buck.html - long-range Buckingham with long-range Coulombics "pair_style colloid"_pair_colloid.html - integrated colloidal potential "pair_style comb"_pair_comb.html - charge-optimized many-body (COMB) potential +"pair_style comb3"_pair_comb.html - charge-optimized many-body (COMB3) potential "pair_style coul/cut"_pair_coul.html - cutoff Coulombic potential "pair_style coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening "pair_style coul/dsf"_pair_coul.html - Coulombics via damped shifted forces "pair_style coul/long"_pair_coul.html - long-range Coulombic potential "pair_style coul/msm"_pair_coul.html - long-range MSM Coulombics "pair_style coul/wolf"_pair_coul.html - Coulombics via Wolf potential -"pair_style dipole/cut"_pair_dipole.html - point dipoles with cutoff "pair_style dpd"_pair_dpd.html - dissipative particle dynamics (DPD) "pair_style dpd/tstat"_pair_dpd.html - DPD thermostatting "pair_style dsmc"_pair_dsmc.html - Direct Simulation Monte Carlo (DSMC) @@ -151,12 +154,15 @@ section of "this page"_Section_commands.html#cmd_5. "pair_style lj/cut/coul/dsf"_pair_lj.html - LJ with Coulombics via damped shifted forces "pair_style lj/cut/coul/long"_pair_lj.html - LJ with long-range Coulombics "pair_style lj/cut/coul/msm"_pair_lj.html - LJ with long-range MSM Coulombics +"pair_style dipole/cut"_pair_dipole.html - point dipoles with cutoff +"pair_style dipole/long"_pair_dipole.html - point dipoles with long-range Ewald "pair_style lj/cut/tip4p/cut"_pair_lj.html - LJ with cutoff Coulomb for TIP4P water "pair_style lj/cut/tip4p/long"_pair_lj.html - LJ with long-range Coulomb for TIP4P water "pair_style lj/expand"_pair_lj_expand.html - Lennard-Jones for variable size particles "pair_style lj/gromacs"_pair_gromacs.html - GROMACS-style Lennard-Jones potential "pair_style lj/gromacs/coul/gromacs"_pair_gromacs.html - GROMACS-style LJ and Coulombic potential "pair_style lj/long/coul/long"_pair_lj_long.html - long-range LJ and long-range Coulombics +"pair_style lj/long/dipole/long"_pair_dipole.html - long-range LJ and long-range point dipoles "pair_style lj/long/tip4p/long"_pair_lj_long.html - long-range LJ and long-range Coulomb for TIP4P water "pair_style lj/smooth"_pair_lj_smooth.html - smoothed Lennard-Jones potential "pair_style lj/smooth/linear"_pair_lj_smooth_linear.html - linear smoothed Lennard-Jones potential @@ -168,8 +174,14 @@ section of "this page"_Section_commands.html#cmd_5. "pair_style meam"_pair_meam.html - modified embedded atom method (MEAM) "pair_style mie/cut"_pair_mie.html - Mie potential "pair_style morse"_pair_morse.html - Morse potential +"pair_style nb3b/harmonic"_pair_nb3d_harmonic.html - nonbonded 3-body harmonic potential +"pair_style nm/cut"_pair_nm.html - N-M potential +"pair_style nm/cut/coul/cut"_pair_nm.html - N-M potential with cutoff Coulomb +"pair_style nm/cut/coul/long"_pair_nm.html - N-M potential with long-range Coulombics +"pair_style peri/eps"_pair_peri.html - peridynamic EPS potential "pair_style peri/lps"_pair_peri.html - peridynamic LPS potential "pair_style peri/pmb"_pair_peri.html - peridynamic PMB potential +"pair_style peri/ves"_pair_peri.html - peridynamic VES potential "pair_style reax"_pair_reax.html - ReaxFF potential "pair_style rebo"_pair_airebo.html - 2nd generation REBO potential of Brenner "pair_style resquared"_pair_resquared.html - Everaers RE-Squared ellipsoidal potential @@ -177,7 +189,10 @@ section of "this page"_Section_commands.html#cmd_5. "pair_style sw"_pair_sw.html - Stillinger-Weber 3-body potential "pair_style table"_pair_table.html - tabulated pair potential "pair_style tersoff"_pair_tersoff.html - Tersoff 3-body potential +"pair_style tersoff/mod"_pair_tersoff_mod.html - modified Tersoff 3-body potential "pair_style tersoff/zbl"_pair_tersoff_zbl.html - Tersoff/ZBL 3-body potential +"pair_style tip4p/cut"_pair_coul.html - Coulomb for TIP4P water w/out LJ +"pair_style tip4p/long"_pair_coul.html - long-range Coulombics for TIP4P water w/out LJ "pair_style tri/lj"_pair_tri_lj.html - LJ potential between triangles "pair_style yukawa"_pair_yukawa.html - Yukawa potential "pair_style yukawa/colloid"_pair_yukawa_colloid.html - screened Yukawa potential for finite-size particles