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Documentation V1

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...@@ -40,8 +40,8 @@ the equations of motion of the spin lattice system, following the scheme: ...@@ -40,8 +40,8 @@ the equations of motion of the spin lattice system, following the scheme:
according to the implementation reported in "(Omelyan)"_#Omelyan1. according to the implementation reported in "(Omelyan)"_#Omelyan1.
A sectoring enables this scheme for parallel calculations. A sectoring enables this scheme for parallel calculations.
The implementation of this sectoring algorithm is reported in The implementation of this sectoring algorithm is reported
"(Tranchida)"_#Tranchida1. in "(Tranchida)"_#Tranchida1.
:line :line
...@@ -51,7 +51,6 @@ This fix style can only be used if LAMMPS was built with the ...@@ -51,7 +51,6 @@ This fix style can only be used if LAMMPS was built with the
SPIN package. See the "Making LAMMPS"_Section_start.html#start_3 SPIN 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:]
"atom_style spin"_atom_style.html, "fix nve"_fix_nve.html "atom_style spin"_atom_style.html, "fix nve"_fix_nve.html
...@@ -61,9 +60,8 @@ section for more info on packages. ...@@ -61,9 +60,8 @@ section for more info on packages.
:line :line
:link(Omelyan1) :link(Omelyan1)
[(Omelyan)] I.P. Omelyan, I.M. Mryglod, R. Folk. Phys. Rev. Lett. [(Omelyan)] Omelyan, Mryglod, and Folk. Phys. Rev. Lett.
86(5), 898. (2001) 86(5), 898. (2001).
:link(Tranchida1) :link(Tranchida1)
[(Tranchida)] J. Tranchida, S.J. Plimpton, P. Thibaudeau, A.P. Thompson. [(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson.
arXiv preprint arXiv:1801.10233. (2018)
...@@ -42,7 +42,7 @@ The components of eta are drawn from a Gaussian probability law. Their amplitude ...@@ -42,7 +42,7 @@ The components of eta are drawn from a Gaussian probability law. Their amplitude
is defined as a proportion of the temperature of the external thermostat T (in K is defined as a proportion of the temperature of the external thermostat T (in K
in metal units). in metal units).
More details about this implementation are reported in "(Tranchida)"_#Tranchida1. More details about this implementation are reported in "(Tranchida)"_#Tranchida2.
Note: due to the form of the sLLG equation, this fix has to be the last defined Note: due to the form of the sLLG equation, this fix has to be the last defined
magnetic fix before the integration/spin fix. As an example: magnetic fix before the integration/spin fix. As an example:
...@@ -97,6 +97,5 @@ This fix has to be the last defined magnetic fix before the integration fix ...@@ -97,6 +97,5 @@ This fix has to be the last defined magnetic fix before the integration fix
:link(Mayergoyz1) :link(Mayergoyz1)
[(Mayergoyz)] I.D. Mayergoyz, G. Bertotti, C. Serpico (2009). Elsevier (2009) [(Mayergoyz)] I.D. Mayergoyz, G. Bertotti, C. Serpico (2009). Elsevier (2009)
:link(Tranchida1) :link(Tranchida2)
[(Tranchida)] J. Tranchida, S.J. Plimpton, P. Thibaudeau, A.P. Thompson. [(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson.
arXiv preprint arXiv:1801.10233. (2018)
...@@ -118,8 +118,8 @@ Examples of large rigid bodies are a colloidal particle, or portions ...@@ -118,8 +118,8 @@ Examples of large rigid bodies are a colloidal particle, or portions
of a biomolecule such as a protein. of a biomolecule such as a protein.
Example of small rigid bodies are patchy nanoparticles, such as those Example of small rigid bodies are patchy nanoparticles, such as those
modeled in "this paper"_#Zhang1 by Sharon Glotzer's group, clumps of modeled in "this paper"_#Zhang3 by Sharon Glotzer's group, clumps of
granular particles, lipid molecules consisting of one or more point granular particles, lipid molecules consiting of one or more point
dipoles connected to other spheroids or ellipsoids, irregular dipoles connected to other spheroids or ellipsoids, irregular
particles built from line segments (2d) or triangles (3d), and particles built from line segments (2d) or triangles (3d), and
coarse-grain models of nano or colloidal particles consisting of a coarse-grain models of nano or colloidal particles consisting of a
...@@ -851,5 +851,5 @@ Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117. ...@@ -851,5 +851,5 @@ Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117.
[(Miller)] Miller, Eleftheriou, Pattnaik, Ndirango, and Newns, [(Miller)] Miller, Eleftheriou, Pattnaik, Ndirango, and Newns,
J Chem Phys, 116, 8649 (2002). J Chem Phys, 116, 8649 (2002).
:link(Zhang1) :link(Zhang3)
[(Zhang)] Zhang, Glotzer, Nanoletters, 4, 1407-1413 (2004). [(Zhang)] Zhang, Glotzer, Nanoletters, 4, 1407-1413 (2004).
...@@ -136,7 +136,7 @@ kinetic energy of atoms that are in constrained molecules, e.g. via ...@@ -136,7 +136,7 @@ kinetic energy of atoms that are in constrained molecules, e.g. via
"fix shake"_fix_shake.html or "fix rigid"_fix_rigid.html. This is "fix shake"_fix_shake.html or "fix rigid"_fix_rigid.html. This is
because application of the constraints will alter the amount of because application of the constraints will alter the amount of
transferred momentum. You should, however, be able to use flexible transferred momentum. You should, however, be able to use flexible
molecules. See the "Zhang paper"_#Zhang2 for a discussion and results molecules. See the "Zhang paper"_#Zhang1 for a discussion and results
of this idea. of this idea.
When running a simulation with large, massive particles or molecules When running a simulation with large, massive particles or molecules
...@@ -158,6 +158,6 @@ The option defaults are swap = 1. ...@@ -158,6 +158,6 @@ The option defaults are swap = 1.
:link(Muller-Plathe1) :link(Muller-Plathe1)
[(Muller-Plathe)] Muller-Plathe, J Chem Phys, 106, 6082 (1997). [(Muller-Plathe)] Muller-Plathe, J Chem Phys, 106, 6082 (1997).
:link(Zhang2) :link(Zhang1)
[(Zhang)] Zhang, Lussetti, de Souza, Muller-Plathe, J Phys Chem B, [(Zhang)] Zhang, Lussetti, de Souza, Muller-Plathe, J Phys Chem B,
109, 15060-15067 (2005). 109, 15060-15067 (2005).
...@@ -45,7 +45,7 @@ pair_style gran/hooke 200000.0 70000.0 50.0 30.0 0.5 0 :pre ...@@ -45,7 +45,7 @@ pair_style gran/hooke 200000.0 70000.0 50.0 30.0 0.5 0 :pre
The {gran} styles use the following formulas for the frictional force The {gran} styles use the following formulas for the frictional force
between two granular particles, as described in between two granular particles, as described in
"(Brilliantov)"_#Brilliantov, "(Silbert)"_#Silbert, and "(Brilliantov)"_#Brilliantov, "(Silbert)"_#Silbert, and
"(Zhang)"_#Zhang3, when the distance r between two particles of radii "(Zhang)"_#Zhang4, when the distance r between two particles of radii
Ri and Rj is less than their contact distance d = Ri + Rj. There is Ri and Rj is less than their contact distance d = Ri + Rj. There is
no force between the particles when r > d. no force between the particles when r > d.
...@@ -115,7 +115,7 @@ gamma_t is in units of (1/(time*distance)). ...@@ -115,7 +115,7 @@ gamma_t is in units of (1/(time*distance)).
Note that in the Hookean case, Kn can be thought of as a linear spring Note that in the Hookean case, Kn can be thought of as a linear spring
constant with units of force/distance. In the Hertzian case, Kn is constant with units of force/distance. In the Hertzian case, Kn is
like a non-linear spring constant with units of force/area or like a non-linear spring constant with units of force/area or
pressure, and as shown in the "(Zhang)"_#Zhang3 paper, Kn = 4G / pressure, and as shown in the "(Zhang)"_#Zhang4 paper, Kn = 4G /
(3(1-nu)) where nu = the Poisson ratio, G = shear modulus = E / (3(1-nu)) where nu = the Poisson ratio, G = shear modulus = E /
(2(1+nu)), and E = Young's modulus. Similarly, Kt = 4G / (2-nu). (2(1+nu)), and E = Young's modulus. Similarly, Kt = 4G / (2-nu).
(NOTE: in an earlier version of the manual, we incorrectly stated that (NOTE: in an earlier version of the manual, we incorrectly stated that
...@@ -267,5 +267,5 @@ p 5382-5392 (1996). ...@@ -267,5 +267,5 @@ p 5382-5392 (1996).
[(Silbert)] Silbert, Ertas, Grest, Halsey, Levine, Plimpton, Phys Rev [(Silbert)] Silbert, Ertas, Grest, Halsey, Levine, Plimpton, Phys Rev
E, 64, p 051302 (2001). E, 64, p 051302 (2001).
:link(Zhang3) :link(Zhang4)
[(Zhang)] Zhang and Makse, Phys Rev E, 72, p 011301 (2005). [(Zhang)] Zhang and Makse, Phys Rev E, 72, p 011301 (2005).
...@@ -164,5 +164,9 @@ for more info. ...@@ -164,5 +164,9 @@ for more info.
Kress, Modelling Simulation Materials Science Engineering, 8, 825 Kress, Modelling Simulation Materials Science Engineering, 8, 825
(2000). (2000).
<<<<<<< HEAD
:link(Zhang4) :link(Zhang4)
=======
:link(Zhang2)
>>>>>>> Documentation V1
[(Zhang)] Zhang and Trinkle, Computational Materials Science, 124, 204-210 (2016). [(Zhang)] Zhang and Trinkle, Computational Materials Science, 124, 204-210 (2016).
...@@ -45,7 +45,7 @@ The coefficients a, b, and d need to be fitted so that the function above matche ...@@ -45,7 +45,7 @@ The coefficients a, b, and d need to be fitted so that the function above matche
the value of the exchange interaction for the N neighbor shells taken into account. the value of the exchange interaction for the N neighbor shells taken into account.
Examples and more explanations about this function and its parametrization are reported Examples and more explanations about this function and its parametrization are reported
in "(Tranchida)"_#Tranchida1. in "(Tranchida)"_#Tranchida3.
From this exchange interaction, each spin i will be submitted From this exchange interaction, each spin i will be submitted
to a magnetic torque omega, and its associated atom can be submitted to a to a magnetic torque omega, and its associated atom can be submitted to a
...@@ -57,7 +57,7 @@ force F for spin-lattice calculations (see ...@@ -57,7 +57,7 @@ force F for spin-lattice calculations (see
with h the Planck constant (in metal units). with h the Planck constant (in metal units).
More details about the derivation of these torques/forces are reported in More details about the derivation of these torques/forces are reported in
"(Tranchida)"_#Tranchida1. "(Tranchida)"_#Tranchida3.
:line :line
...@@ -77,6 +77,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. ...@@ -77,6 +77,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
:line :line
:link(Tranchida1) :link(Tranchida3)
[(Tranchida)]https://arxiv.org/abs/1801.10233 [(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson.
...@@ -45,7 +45,7 @@ force F for spin-lattice calculations (see ...@@ -45,7 +45,7 @@ force F for spin-lattice calculations (see
with h the Planck constant (in metal units). with h the Planck constant (in metal units).
More details about the derivation of these torques/forces are reported in More details about the derivation of these torques/forces are reported in
"(Tranchida)"_#Tranchida1. "(Tranchida)"_#Tranchida4.
:line :line
...@@ -68,6 +68,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. ...@@ -68,6 +68,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
:link(Katsura1) :link(Katsura1)
[(Katsura)] H. Katsura, N. Nagaosa, A.V. Balatsky. Phys. Rev. Lett., 95(5), 057205. (2005) [(Katsura)] H. Katsura, N. Nagaosa, A.V. Balatsky. Phys. Rev. Lett., 95(5), 057205. (2005)
:link(Tranchida1) :link(Tranchida4)
[(Tranchida)] J. Tranchida, S.J. Plimpton, P. Thibaudeau, A.P. Thompson. [(Tranchida)] Tranchida, Plimpton, Thibaudeau, and Thompson.
arXiv preprint arXiv:1801.10233. (2018)
...@@ -49,7 +49,7 @@ the value of the DM interaction for the N neighbor shells taken ...@@ -49,7 +49,7 @@ the value of the DM interaction for the N neighbor shells taken
into account. into account.
Examples and more explanations about this function and its parametrization are reported Examples and more explanations about this function and its parametrization are reported
in "(Tranchida)"_#Tranchida1. in "(Tranchida)"_#Tranchida5.
From this DM interaction, each spin i will be submitted to a magnetic torque From this DM interaction, each spin i will be submitted to a magnetic torque
omega and its associated atom to a force F (for spin-lattice calculations only), omega and its associated atom to a force F (for spin-lattice calculations only),
...@@ -60,7 +60,7 @@ such as: ...@@ -60,7 +60,7 @@ such as:
with h the Planck constant (in metal units). with h the Planck constant (in metal units).
More details about the derivation of these torques/forces are reported in More details about the derivation of these torques/forces are reported in
"(Tranchida)"_#Tranchida1. "(Tranchida)"_#Tranchida5.
:line :line
...@@ -80,6 +80,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. ...@@ -80,6 +80,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
:line :line
:link(Tranchida1) :link(Tranchida5)
[(Tranchida)]https://arxiv.org/abs/1801.10233 [(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson.
...@@ -49,7 +49,7 @@ the value of the DM interaction for the N neighbor shells taken ...@@ -49,7 +49,7 @@ the value of the DM interaction for the N neighbor shells taken
into account. into account.
Examples and more explanations about this function and its parametrization are reported Examples and more explanations about this function and its parametrization are reported
in "(Tranchida)"_#Tranchida1. in "(Tranchida)"_#Tranchida6.
From this DM interaction, each spin i will be submitted to a magnetic torque From this DM interaction, each spin i will be submitted to a magnetic torque
omega and its associated atom to a force F (for spin-lattice calculations only), omega and its associated atom to a force F (for spin-lattice calculations only),
...@@ -60,7 +60,7 @@ such as: ...@@ -60,7 +60,7 @@ such as:
with h the Planck constant (in metal units). with h the Planck constant (in metal units).
More details about the derivation of these torques/forces are reported in More details about the derivation of these torques/forces are reported in
"(Tranchida)"_#Tranchida1. "(Tranchida)"_#Tranchida6.
:line :line
...@@ -80,6 +80,6 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. ...@@ -80,6 +80,6 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
:line :line
:link(Tranchida1) :link(Tranchida6)
[(Tranchida)]https://arxiv.org/abs/1801.10233 [(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson.
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