From 642c8f9859b9ea3b99fad369efc4d59b71e2b60a Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 5 Feb 2018 14:22:48 -0700 Subject: [PATCH] Commit JT 020518 Begin work documentation --- doc/src/Eqs/pair_spin_exchange_function.pdf | Bin 0 -> 71498 bytes doc/src/Eqs/pair_spin_exchange_function.tex | 13 +++ .../Eqs/pair_spin_exchange_interaction.pdf | Bin 0 -> 61879 bytes .../Eqs/pair_spin_exchange_interaction.tex | 11 +++ doc/src/compute_spin.txt | 28 ++++-- doc/src/pair_spin_exchange.txt | 82 ++++++++++++++++++ examples/SPIN/in.spin.cobalt | 4 +- src/SPIN/fix_integration_spin.cpp | 1 - 8 files changed, 130 insertions(+), 9 deletions(-) create mode 100644 doc/src/Eqs/pair_spin_exchange_function.pdf create mode 100644 doc/src/Eqs/pair_spin_exchange_function.tex create mode 100644 doc/src/Eqs/pair_spin_exchange_interaction.pdf create mode 100644 doc/src/Eqs/pair_spin_exchange_interaction.tex create mode 100644 doc/src/pair_spin_exchange.txt diff --git a/doc/src/Eqs/pair_spin_exchange_function.pdf b/doc/src/Eqs/pair_spin_exchange_function.pdf new file mode 100644 index 0000000000000000000000000000000000000000..4c80a14de8af12257d7f37e40da1da99970def9d GIT binary patch literal 71498 zcma(2L$EMRuy%=V+qUifZriqP+qP}nwr$(CZM(l4w@*ZO^cnm)%BqMO)e|+ywTe_; 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+\usepackage{varwidth} +\usepackage[utf8x]{inputenc} +\usepackage{amsmath,amssymb,amsthm,bm} +\begin{document} +\begin{varwidth}{50in} + \begin{equation} + \bm{H}_{exchange} ~=~ -\sum_{i,j,i\neq j}^{N} {J} \left(r_{ij} \right)\, \vec{s}_{i}\cdot \vec{s}_{j} \nonumber + \end{equation} +\end{varwidth} +\end{document} diff --git a/doc/src/compute_spin.txt b/doc/src/compute_spin.txt index 4cef1c0143..9067a9859f 100644 --- a/doc/src/compute_spin.txt +++ b/doc/src/compute_spin.txt @@ -25,20 +25,35 @@ Define a computation that calculates the magnetic quantities for a system of atoms having spins. This compute calculates 6 magnetic quantities. -The three first ones are the x,y and z cooredinates of the total magnetization. + +The three first quantities are the x,y and z coordinates of the total magnetization. + The fourth quantity is the norm of the total magnetization. + The fifth one is referred to as the spin temperature, according to the work of "(Nurdin)"_#Nurdin1. The sixth quantity is the magnetic energy. +The simplest way to output the results of the compute spin calculation +is to define some of the quantities as variables, and to use the thermo and +thermo_style commands, for example +for example: -A simple way to output the results of the compute spin -calculation to a file is to use the "fix ave/time"_fix_ave_time.html -command, for example: +compute out_mag all compute/spin :pre + +variable mag_z equal c_out_mag\[4\] +variable mag_norm equal c_out_mag\[5\] +variable temp_mag equal c_out_mag\[7\] :pre + +thermo 10 +thermo_style custom step v_mag_z v_mag_norm v_temp_mag :pre + +This serie of commands evaluates the total magnetization along z, the norm of +the total magnetization, and the magnetic temperature. Three variables are +assigned to those quantities. The thermo and thermo_style commands print them +every 10 timesteps. -compute mag all compute/spin -fix outmag all ave/time 1 1 50 c_mag[2] c_mag[3] c_mag[4] c_mag[7] file mag.dat [Output info:] @@ -50,6 +65,7 @@ metal units ("units"_units.html). The {spin} compute is part of the SPIN package. This compute is only enabled if LAMMPS was built with this package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. +The atom_style has to be "spin" for this compute to be valid. [Related commands:] none diff --git a/doc/src/pair_spin_exchange.txt b/doc/src/pair_spin_exchange.txt new file mode 100644 index 0000000000..cd94984230 --- /dev/null +++ b/doc/src/pair_spin_exchange.txt @@ -0,0 +1,82 @@ + + + + +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style pair/spin/exchange command :h3 + +[Syntax:] + +pair_style pair/spin/exchange cutoff :pre + +cutoff = global cutoff pair (distance in metal units) :ulb,l + +:ule + +[Examples:] + +pair_style pair/spin/exchange 4.0 +pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff 1 2 exchange 6.0 -0.01575 0.0 1.965 :pre + +[Description:] + +Style {pair/spin/exchange} computes the exchange interaction between +pairs of magnetic spins. + +:c,image(Eqs/pair_spin_exchange_interaction.pdf) + +where si and sj are two neighboring magnetic spins of two particles, +rij = ri - rj is the inter-atomic distance between the two particles, +and J(rij) is a function defining the intensity and the sign of the exchange +interaction. + +This function is defined as: + +:c,image(Eqs/pair_spin_exchange_function.pdf) + +where a, b and d are the three constants defined in the associated "pair_coeff" +command. + +More explanations the {pair/spin/exchange} and its parametrization are reported +in "(Tranchida)"_#Tranchida1. + + + +The {lj/cut} and {lj/cut/coul/long} pair styles support the use of the +{inner}, {middle}, and {outer} keywords of the "run_style +respa"_run_style.html command, meaning the pairwise forces can be + +:line + +[Restrictions:] + +All the {pair/spin} styles are part of the SPIN package. +These styles are only enabled if LAMMPS was built with this package, and +if the atom_style "spin" was declared. +See the "Making LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"eam" + +"pair_coeff"_pair_coeff.html + +[Default:] none + +:line + +:link(Tranchida1) +[(Tranchida)]https://arxiv.org/abs/1801.10233 + diff --git a/examples/SPIN/in.spin.cobalt b/examples/SPIN/in.spin.cobalt index 1f740f0741..dc93920585 100644 --- a/examples/SPIN/in.spin.cobalt +++ b/examples/SPIN/in.spin.cobalt @@ -43,7 +43,7 @@ set group all spin/random 31 1.72 #set group single_spin spin/random 11 1.72 #velocity all create 200 4928459 rot yes dist gaussian -velocity all create 10 4928459 rot yes dist gaussian +velocity all create 200 4928459 rot yes dist gaussian #Magneto-mechanic interactions for bulk fcc Cobalt #pair_style pair/spin/exchange 4.0 @@ -88,7 +88,7 @@ neigh_modify every 10 check yes delay 20 #Magnetic integration fix #fix 3 all integration/spin mpi -fix 3 all integration/spin serial lattice no +fix 3 all integration/spin serial lattice yes #compute real time, total magnetization, magnetic energy, and spin temperature #Iteration | Time | Mx | My | Mz | |M| | Em | Tm diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index a2724b106e..8a21463b7f 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -297,7 +297,6 @@ void FixIntegrationSpin::initial_integrate(int vflag) } else error->all(FLERR,"Illegal fix integration/spin command"); } - // update x for all particles if (mech_flag) {