diff --git a/doc/Section_commands.html b/doc/Section_commands.html index d6656aa881..41f9d6f7fe 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -442,8 +442,9 @@ package. awpmd/cutbuck/coulcoul/dieldipole/sf eam/cdedipeff/cutgauss/cut lj/coullj/sdklj/sdk/coul/longlj/sf -reax/csph/heatconductionsph/idealgassph/lj -sph/rhosumsph/taitwatersph/taitwater/morristersoff/table +meam/splinereax/csph/heatconductionsph/idealgas +sph/ljsph/rhosumsph/taitwatersph/taitwater/morris +tersoff/table

These are accelerated pair styles, which can be used if LAMMPS is diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index 5797353722..6450e56926 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -704,6 +704,7 @@ package"_Section_start.html#start_3. "lj/sdk"_pair_sdk.html, "lj/sdk/coul/long"_pair_sdk.html, "lj/sf"_pair_lj_sf.html, +"meam/spline"_pair_meam_spline.html, "reax/c"_pair_reax_c.html, "sph/heatconduction"_pair_heatconduction.html, "sph/idealgas"_pair_idealgas.html, diff --git a/doc/pair_meam_spline.html b/doc/pair_meam_spline.html index 4bc6382504..a21ae9cb76 100644 --- a/doc/pair_meam_spline.html +++ b/doc/pair_meam_spline.html @@ -18,54 +18,65 @@

Examples: 

pair_style meam/spline
-pair_coeff * * Ti.splinemeam 
+pair_coeff * * Ti.meam.spline

Description:

The meam/spline style computes pairwise interactions for metals -using a variant of modified embedded-atom method (MEAM) potentials (Lenosky). The total -energy E is given by +using a variant of modified embedded-atom method (MEAM) potentials +(Lenosky). The total energy E is given by

-
+

with the density at atom i

-
+

where theta_jik is the angle between atoms j, i, and k centered on -atom i. The five functions Phi, U, rho, f, and g are represented by cubic -splines. +atom i. The five functions Phi, U, rho, f, and g are represented by +cubic splines.

-

The cutoffs and the coefficients for these spline functions are listed -in a parameter file which is specified by the pair_coeff command. -Parameter files for different elements are -included in the "potentials" directory of the LAMMPS distribution and have a ".splinemeam" file suffix. -All of these files are parameterized in terms of LAMMPS metal units. +

The cutoffs and the coefficients for these spline functions are listed +in a parameter file which is specified by the +pair_coeff command. Parameter files for different +elements are included in the "potentials" directory of the LAMMPS +distribution and have a ".meam.spline" file suffix. All of these +files are parameterized in terms of LAMMPS metal units.

-

IMPORTANT NOTE: The meam/spline style currently supports only single-element MEAM potentials. +

Note that unlike for other potentials, cutoffs for spline-based MEAM +potentials are not set in the pair_style or pair_coeff command; they +are specified in the potential files themselves.

-

The cutoff for spline-based MEAM potentials is -not set in the pair_style or pair_coeff command; it is specified in -the potential parameter file. +

Unlike the EAM pair style, which retrieves the atomic mass from the +potential file, the spline-based MEAM potentials do not include mass +information; thus you need to use the mass command to +specify it.

-

Unlike the EAM pair style, which retrieves the atomic mass from the potential file, -the spline-based MEAM potentials do not include mass information; thus you need to use the mass -command to specify it. +

Only a single pair_coeff command is used with the meam/spline style +which specifies the spline-based MEAM potential file: +

+ +

IMPORTANT NOTE: The meam/spline style currently supports only +single-element MEAM potentials. Thus it cannot be used with +pair_style hybrid command, and with a NULL syntax +in the pair_coeff command, as used by other many-body potentials, to +determine what subset of atom types to apply the potential to.

Mixing, shift, table, tail correction, restart, rRESPA info:

-

The current version of this pair style does not support multiple element types or mixing. -It has been designed for pure elements only. +

The current version of this pair style does not support multiple +element types or mixing. It has been designed for pure elements only.

This pair style does not support the pair_modify shift, table, and tail options.

-

The meam/spline pair style does not write its information to binary restart -files, since it is stored in an external potential parameter file. -Thus, you need to re-specify the pair_style and pair_coeff commands in -an input script that reads a restart file. +

The meam/spline pair style does not write its information to binary +restart files, since it is stored in an external +potential parameter file. Thus, you need to re-specify the pair_style +and pair_coeff commands in an input script that reads a restart file.

The meam/spline pair style can only be used via the pair keyword of the run_style respa command. They do not support the @@ -78,12 +89,13 @@ an input script that reads a restart file.

This pair style requires the newton setting to be "on" for pair interactions.

-

This pair style is only enabled if LAMMPS was built with the USER-MISC package. -See the Making LAMMPS section for more info. +

This pair style is only enabled if LAMMPS was built with the USER-MISC +package. See the Making LAMMPS section +for more info.

Related commands:

-

pair_coeff +

pair_coeff, pair_style meam

Default: none

@@ -91,6 +103,8 @@ See the Making LAMMPS section for mor -

(Lenosky) Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter, Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000). +

(Lenosky) Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter, +Kress, Modelling Simulation Materials Science Enginerring, 8, 825 +(2000).

diff --git a/doc/pair_meam_spline.txt b/doc/pair_meam_spline.txt index 98a0bea092..9db0202842 100644 --- a/doc/pair_meam_spline.txt +++ b/doc/pair_meam_spline.txt @@ -15,54 +15,65 @@ pair_style meam/spline :pre [Examples:] pair_style meam/spline -pair_coeff * * Ti.splinemeam :pre +pair_coeff * * Ti.meam.spline :pre [Description:] The {meam/spline} style computes pairwise interactions for metals -using a variant of modified embedded-atom method (MEAM) potentials "(Lenosky)"_#Lenosky. The total -energy E is given by +using a variant of modified embedded-atom method (MEAM) potentials +"(Lenosky)"_#Lenosky. The total energy E is given by -:c,image(spline_meam_formula1.png) +:c,image(Eqs/pair_meam_spline_1.png) with the density at atom i -:c,image(spline_meam_formula2.png) +:c,image(Eqs/pair_meam_spline_2.png) where theta_jik is the angle between atoms j, i, and k centered on -atom i. The five functions Phi, U, rho, f, and g are represented by cubic -splines. +atom i. The five functions Phi, U, rho, f, and g are represented by +cubic splines. -The cutoffs and the coefficients for these spline functions are listed -in a parameter file which is specified by the "pair_coeff"_pair_coeff.html command. -Parameter files for different elements are -included in the "potentials" directory of the LAMMPS distribution and have a ".splinemeam" file suffix. -All of these files are parameterized in terms of LAMMPS "metal units"_units.html. +The cutoffs and the coefficients for these spline functions are listed +in a parameter file which is specified by the +"pair_coeff"_pair_coeff.html command. Parameter files for different +elements are included in the "potentials" directory of the LAMMPS +distribution and have a ".meam.spline" file suffix. All of these +files are parameterized in terms of LAMMPS "metal units"_units.html. -IMPORTANT NOTE: The {meam/spline} style currently supports only single-element MEAM potentials. +Note that unlike for other potentials, cutoffs for spline-based MEAM +potentials are not set in the pair_style or pair_coeff command; they +are specified in the potential files themselves. -The cutoff for spline-based MEAM potentials is -not set in the pair_style or pair_coeff command; it is specified in -the potential parameter file. +Unlike the EAM pair style, which retrieves the atomic mass from the +potential file, the spline-based MEAM potentials do not include mass +information; thus you need to use the "mass"_mass.html command to +specify it. -Unlike the EAM pair style, which retrieves the atomic mass from the potential file, -the spline-based MEAM potentials do not include mass information; thus you need to use the "mass"_mass.html -command to specify it. +Only a single pair_coeff command is used with the {meam/spline} style +which specifies the spline-based MEAM potential file: + +meam/spline potential file :ul + +IMPORTANT NOTE: The {meam/spline} style currently supports only +single-element MEAM potentials. Thus it cannot be used with +"pair_style hybrid"_pair_hybrid.html command, and with a NULL syntax +in the pair_coeff command, as used by other many-body potentials, to +determine what subset of atom types to apply the potential to. :line [Mixing, shift, table, tail correction, restart, rRESPA info]: -The current version of this pair style does not support multiple element types or mixing. -It has been designed for pure elements only. +The current version of this pair style does not support multiple +element types or mixing. It has been designed for pure elements only. This pair style does not support the "pair_modify"_pair_modify.html shift, table, and tail options. -The {meam/spline} pair style does not write its information to "binary restart -files"_restart.html, since it is stored in an external potential parameter file. -Thus, you need to re-specify the pair_style and pair_coeff commands in -an input script that reads a restart file. +The {meam/spline} pair style does not write its information to "binary +restart files"_restart.html, since it is stored in an external +potential parameter file. Thus, you need to re-specify the pair_style +and pair_coeff commands in an input script that reads a restart file. The {meam/spline} pair style can only be used via the {pair} keyword of the "run_style respa"_run_style.html command. They do not support the @@ -75,16 +86,19 @@ The {meam/spline} pair style can only be used via the {pair} keyword of the This pair style requires the "newton"_newton.html setting to be "on" for pair interactions. -This pair style is only enabled if LAMMPS was built with the USER-MISC package. -See the "Making LAMMPS"_Section_start.html#start_3 section for more info. +This pair style is only enabled if LAMMPS was built with the USER-MISC +package. See the "Making LAMMPS"_Section_start.html#start_3 section +for more info. [Related commands:] -"pair_coeff"_pair_coeff.html +"pair_coeff"_pair_coeff.html, "pair_style meam"_pair_meam.html [Default:] none :line :link(Lenosky) -[(Lenosky)] Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter, Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000). +[(Lenosky)] Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter, +Kress, Modelling Simulation Materials Science Enginerring, 8, 825 +(2000).