diff --git a/doc/Section_commands.html b/doc/Section_commands.html index f70c1e1445..bc316d8b15 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -481,8 +481,9 @@ potentials. Click on the style itself for a full description:
These are pair styles contributed by users, which can be used if diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index 2ae98849c3..525b181b47 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -781,6 +781,7 @@ potentials. Click on the style itself for a full description: "sw"_pair_sw.html, "table"_pair_table.html, "tersoff"_pair_tersoff.html, +"tersoff/mod"_pair_tersoff_mod.html, "tersoff/zbl"_pair_tersoff_zbl.html, "tip4p/cut"_pair_coul.html, "tip4p/long"_pair_coul.html, diff --git a/doc/pair_tersoff_mod.html b/doc/pair_tersoff_mod.html index c7312affad..9923fb9a65 100644 --- a/doc/pair_tersoff_mod.html +++ b/doc/pair_tersoff_mod.html @@ -11,8 +11,6 @@
Syntax:
pair_style tersoff/mod @@ -20,30 +18,32 @@Examples:
pair_style tersoff/mod -pair_coeff * * Si.tersoff_mod Si Si +pair_coeff * * Si.tersoff.mod Si SiDescription:
-The tersoff/mod style computes a bond-order type interatomic potential -(Kumagai) based on a 3-body Tersoff potential (Tersoff_1), -(Tersoff_2) with modified cutoff function and angular-dependent -term, giving the energy E of a system of atoms as +
The tersoff/mod style computes a bond-order type interatomic +potential (Kumagai) based on a 3-body Tersoff potential +(Tersoff_1), (Tersoff_2) with modified +cutoff function and angular-dependent term, giving the energy E of a +system of atoms as
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where f_R is a two-body term and f_A includes three-body interactions. The summations in the formula are over all neighbors J and K of atom I -within a cutoff distance = R + D. +within a cutoff distance = R + D.
-The modified cutoff function f_C proposed by (Murty) and having a -continuous second-order differential is employed. The angular-dependent -term g(theta) was modified to increase the flexibility of the potential. +
The modified cutoff function f_C proposed by (Murty) and +having a continuous second-order differential is employed. The +angular-dependent term g(theta) was modified to increase the +flexibility of the potential.
-The tersoff/mod potential is fitted to both the elastic constants and -melting point by employing the modified Tersoff potential function form -in which the angular-dependent term is improved. The model performs extremely -well in describing the crystalline, liquid, and amorphous phases -(Schelling). +
The tersoff/mod potential is fitted to both the elastic constants +and melting point by employing the modified Tersoff potential function +form in which the angular-dependent term is improved. The model +performs extremely well in describing the crystalline, liquid, and +amorphous phases (Schelling).
Only a single pair_coeff command is used with the tersoff/mod style which specifies a Tersoff/MOD potential file with parameters for all @@ -63,15 +63,16 @@ pair_coeff command:
The 1st 2 arguments must be * * so as to span all LAMMPS atom types. The three Si arguments map LAMMPS atom types 1,2,3 to the Si element in the Tersoff/MOD file. If a mapping value is specified as NULL, the -mapping is not performed. This can be used when a tersoff/mod potential -is used as part of the hybrid pair style. The NULL values are -placeholders for atom types that will be used with other potentials. +mapping is not performed. This can be used when a tersoff/mod +potential is used as part of the hybrid pair style. The NULL values +are placeholders for atom types that will be used with other +potentials.
-Tersoff/MOD file in the potentials directory of the LAMMPS distribution -have a ".tersoff_mod" suffix. Lines that are not blank or comments -(starting with #) define parameters for a triplet of elements. The -parameters in a single entry correspond to coefficients in the formula -above: +
Tersoff/MOD file in the potentials directory of the LAMMPS +distribution have a ".tersoff.mod" suffix. Lines that are not blank +or comments (starting with #) define parameters for a triplet of +elements. The parameters in a single entry correspond to coefficients +in the formula above:
Styles with a cuda, gpu, omp, or opt suffix are functionally -the same as the corresponding style without the suffix. They have -been optimized to run faster, depending on your available hardware, as -discussed in Section_accelerate of the -manual. The accelerated styles take the same arguments and should -produce the same results, except for round-off and precision issues. -
-These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT -packages, respectively. They are only enabled if LAMMPS was built with -those packages. See the Making LAMMPS -section for more info. -
-You can specify the accelerated styles explicitly in your input script -by including their suffix, or you can use the -suffix command-line -switch when you invoke LAMMPS, or you can -use the suffix command in your input script. -
-See Section_accelerate of the manual for -more instructions on how to use the accelerated styles effectively. -
-Mixing, shift, table, tail correction, restart, rRESPA info:
This pair style does not support the pair_modify @@ -176,7 +155,8 @@ appropriate units if your simulation doesn't use "metal" units. -
(Kumagai) T. Kumagai, S. Izumi, S. Hara, S. Sakai, Comp. Mat. Science, 39, 457 (2007). +
(Kumagai) T. Kumagai, S. Izumi, S. Hara, S. Sakai, +Comp. Mat. Science, 39, 457 (2007).
diff --git a/doc/pair_tersoff_mod.txt b/doc/pair_tersoff_mod.txt index a52fe9ad22..b4b678a539 100644 --- a/doc/pair_tersoff_mod.txt +++ b/doc/pair_tersoff_mod.txt @@ -7,7 +7,6 @@ :line pair_style tersoff/mod command :h3 -pair_style tersoff/mod/omp :h3 [Syntax:] @@ -16,30 +15,32 @@ pair_style tersoff/mod :pre [Examples:] pair_style tersoff/mod -pair_coeff * * Si.tersoff_mod Si Si :pre +pair_coeff * * Si.tersoff.mod Si Si :pre [Description:] -The {tersoff/mod} style computes a bond-order type interatomic potential -"(Kumagai)"_#Kumagai based on a 3-body Tersoff potential "(Tersoff_1)"_#Tersoff_1, -"(Tersoff_2)"_#Tersoff_2 with modified cutoff function and angular-dependent -term, giving the energy E of a system of atoms as +The {tersoff/mod} style computes a bond-order type interatomic +potential "(Kumagai)"_#Kumagai based on a 3-body Tersoff potential +"(Tersoff_1)"_#Tersoff_1, "(Tersoff_2)"_#Tersoff_2 with modified +cutoff function and angular-dependent term, giving the energy E of a +system of atoms as :c,image(Eqs/pair_tersoff_mod.jpg) where f_R is a two-body term and f_A includes three-body interactions. The summations in the formula are over all neighbors J and K of atom I -within a cutoff distance = R + D. +within a cutoff distance = R + D. -The modified cutoff function f_C proposed by "(Murty)"_#Murty and having a -continuous second-order differential is employed. The angular-dependent -term g(theta) was modified to increase the flexibility of the potential. +The modified cutoff function f_C proposed by "(Murty)"_#Murty and +having a continuous second-order differential is employed. The +angular-dependent term g(theta) was modified to increase the +flexibility of the potential. -The {tersoff/mod} potential is fitted to both the elastic constants and -melting point by employing the modified Tersoff potential function form -in which the angular-dependent term is improved. The model performs extremely -well in describing the crystalline, liquid, and amorphous phases -"(Schelling)"_#Schelling. +The {tersoff/mod} potential is fitted to both the elastic constants +and melting point by employing the modified Tersoff potential function +form in which the angular-dependent term is improved. The model +performs extremely well in describing the crystalline, liquid, and +amorphous phases "(Schelling)"_#Schelling. Only a single pair_coeff command is used with the {tersoff/mod} style which specifies a Tersoff/MOD potential file with parameters for all @@ -59,15 +60,16 @@ pair_coeff * * Si.tersoff_mod Si Si Si :pre The 1st 2 arguments must be * * so as to span all LAMMPS atom types. The three Si arguments map LAMMPS atom types 1,2,3 to the Si element in the Tersoff/MOD file. If a mapping value is specified as NULL, the -mapping is not performed. This can be used when a {tersoff/mod} potential -is used as part of the {hybrid} pair style. The NULL values are -placeholders for atom types that will be used with other potentials. +mapping is not performed. This can be used when a {tersoff/mod} +potential is used as part of the {hybrid} pair style. The NULL values +are placeholders for atom types that will be used with other +potentials. -Tersoff/MOD file in the {potentials} directory of the LAMMPS distribution -have a ".tersoff_mod" suffix. Lines that are not blank or comments -(starting with #) define parameters for a triplet of elements. The -parameters in a single entry correspond to coefficients in the formula -above: +Tersoff/MOD file in the {potentials} directory of the LAMMPS +distribution have a ".tersoff.mod" suffix. Lines that are not blank +or comments (starting with #) define parameters for a triplet of +elements. The parameters in a single entry correspond to coefficients +in the formula above: element 1 (the center atom in a 3-body interaction) element 2 (the atom bonded to the center atom) @@ -109,28 +111,6 @@ for SiSiSi means Si bonded to a Si with another Si atom influencing the bond. :line -Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally -the same as the corresponding style without the suffix. They have -been optimized to run faster, depending on your available hardware, as -discussed in "Section_accelerate"_Section_accelerate.html of the -manual. The accelerated styles take the same arguments and should -produce the same results, except for round-off and precision issues. - -These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT -packages, respectively. They are only enabled if LAMMPS was built with -those packages. See the "Making LAMMPS"_Section_start.html#start_3 -section for more info. - -You can specify the accelerated styles explicitly in your input script -by including their suffix, or you can use the "-suffix command-line -switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can -use the "suffix"_suffix.html command in your input script. - -See "Section_accelerate"_Section_accelerate.html of the manual for -more instructions on how to use the accelerated styles effectively. - -:line - [Mixing, shift, table, tail correction, restart, rRESPA info]: This pair style does not support the "pair_modify"_pair_modify.html @@ -171,7 +151,8 @@ appropriate units if your simulation doesn't use "metal" units. :line :link(Kumagai) -[(Kumagai)] T. Kumagai, S. Izumi, S. Hara, S. Sakai, Comp. Mat. Science, 39, 457 (2007). +[(Kumagai)] T. Kumagai, S. Izumi, S. Hara, S. Sakai, +Comp. Mat. Science, 39, 457 (2007). :link(Tersoff_1) [(Tersoff_1)] J. Tersoff, Phys Rev B, 37, 6991 (1988).