forked from lijiext/lammps
Merge pull request #1771 from julient31/zeeman-rework
Adding test examples for the SPIN package and correcting some bugs
This commit is contained in:
Richard Berger
GitHub
commit
3611a75ce0
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Eqs
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/Eqs
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JPG
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/JPG
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/false_positives.txt
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\documentclass[preview]{standalone}
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\usepackage{varwidth}
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\usepackage[utf8x]{inputenc}
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\usepackage{amsmath,amssymb,amsthm,bm}
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\begin{document}
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\begin{varwidth}{50in}
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\begin{equation}
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\bm{H}_{cubic} = -\sum_{{ i}=1}^{N} K_{1}
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\Big[
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\left(\vec{s}_{i} \cdot \vec{n1} \right)^2
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\left(\vec{s}_{i} \cdot \vec{n2} \right)^2 +
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\left(\vec{s}_{i} \cdot \vec{n2} \right)^2
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\left(\vec{s}_{i} \cdot \vec{n3} \right)^2 +
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\left(\vec{s}_{i} \cdot \vec{n1} \right)^2
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\left(\vec{s}_{i} \cdot \vec{n3} \right)^2 \Big]
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+K_{2}^{(c)} \left(\vec{s}_{i} \cdot \vec{n1} \right)^2
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\left(\vec{s}_{i} \cdot \vec{n2} \right)^2
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\left(\vec{s}_{i} \cdot \vec{n3} \right)^2 \nonumber
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\end{equation}
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\end{varwidth}
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\end{document}
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\documentclass[preview]{standalone}
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\usepackage{varwidth}
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\usepackage[utf8x]{inputenc}
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\usepackage{amsmath,amssymb,amsthm,bm}
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\begin{document}
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\begin{varwidth}{50in}
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\begin{equation}
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\bm{H}_{aniso} = -\sum_{{ i}=1}^{N} K_{an}(\bm{r}_{i})\, \left( \vec{s}_{i} \cdot \vec{n}_{i} \right)^2, \nonumber
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\end{equation}
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\end{varwidth}
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\end{document}
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\documentclass[preview]{standalone}
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\usepackage{varwidth}
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\usepackage[utf8x]{inputenc}
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\usepackage{amsmath,amssymb,amsthm,bm}
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\begin{document}
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\begin{varwidth}{50in}
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\begin{equation}
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\bm{H}_{zeeman} = -\mu_{B}\mu_0\sum_{i=0}^{N}g_{i} \vec{s}_{i} \cdot \vec{H}_{ext} \nonumber
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\end{equation}
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\end{varwidth}
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\end{document}
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\documentclass[preview]{standalone}
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\usepackage{varwidth}
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\usepackage[utf8x]{inputenc}
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\usepackage{amsmath,amssymb,amsthm,bm}
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\begin{document}
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\begin{varwidth}{50in}
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\begin{equation}
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\vec{\omega}_{i} = \frac{1}{\hbar} \sum_{j}^{Neighb} {J}
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\left(r_{ij} \right)\,\vec{s}_{j}
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~~{\rm and}~~
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\vec{F}_{i} = \sum_{j}^{Neighb} \frac{\partial {J} \left(r_{ij} \right)}{
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\partial r_{ij}} \left( \vec{s}_{i}\cdot \vec{s}_{j} \right) \vec{e}_{ij}
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\nonumber
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\end{equation}
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\end{varwidth}
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\end{document}
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\documentclass[preview]{standalone}
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\usepackage{varwidth}
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\usepackage[utf8x]{inputenc}
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\usepackage{amsmath, amssymb, graphics, setspace}
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\begin{document}
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\begin{varwidth}{50in}
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\begin{equation}
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{J}\left( r_{ij} \right) = 4 a \left( \frac{r_{ij}}{d} \right)^2 \left( 1 - b \left( \frac{r_{ij}}{d} \right)^2 \right) e^{-\left( \frac{r_{ij}}{d}
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\right)^2 }\Theta (R_c - r_{ij}) \nonumber
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\end{equation}
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\end{varwidth}
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\end{document}
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\documentclass[preview]{standalone}
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\usepackage{varwidth}
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\usepackage[utf8x]{inputenc}
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\usepackage{amsmath,amssymb,amsthm,bm}
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\begin{document}
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\begin{varwidth}{50in}
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\begin{equation}
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\bm{H}_{ex} ~=~ -\sum_{i,j,i\neq j}^{N} {J} \left(r_{ij} \right)\, \vec{s}_{i}\cdot \vec{s}_{j} \nonumber
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\end{equation}
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\end{varwidth}
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\end{document}
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\documentclass[preview]{standalone}
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\usepackage{varwidth}
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\usepackage[utf8x]{inputenc}
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\usepackage{amsmath,amssymb,amsthm,bm}
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\begin{document}
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\begin{varwidth}{50in}
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\begin{eqnarray}
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g_1(r_{ij}) &=& g(r_{ij}) + \frac{12}{35} q(r_{ij}) \nonumber \\
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q_1(r_{ij}) &=& \frac{9}{5} q(r_{ij}) \nonumber \\
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q_2(r_{ij}) &=& - \frac{2}{5} q(r_{ij}) \nonumber
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\end{eqnarray}
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\end{varwidth}
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\end{document}
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\documentclass[preview]{standalone}
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\usepackage{varwidth}
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\usepackage[utf8x]{inputenc}
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\usepackage{amsmath,amssymb,amsthm,bm}
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\begin{document}
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\begin{varwidth}{50in}
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\begin{equation}
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\mathcal{H}_{N\acute{e}el}=-\sum_{{ i,j=1,i\neq j}}^N g_1(r_{ij})\left(({\bm e}_{ij}\cdot {\bm s}_{i})({\bm e}_{ij}
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\cdot {\bm s}_{j})-\frac{{\bm s}_{i}\cdot{\bm s}_{j}}{3} \right)
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+q_1(r_{ij})\left( ({\bm e}_{ij}\cdot {\bm s}_{i})^2 -\frac{{\bm s}_{i}\cdot{\bm s}_{j}}{3}\right)
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\left( ({\bm e}_{ij}\cdot {\bm s}_{i})^2 -\frac{{\bm s}_{i}\cdot{\bm s}_{j}}{3} \right)
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+ q_2(r_{ij}) \Big( ({\bm e}_{ij}\cdot {\bm s}_{i}) ({\bm e}_{ij}\cdot {\bm s}_{j})^3 + ({\bm e}_{ij}\cdot
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{\bm s}_{j}) ({\bm e}_{ij}\cdot {\bm s}_{i})^3\Big) \nonumber
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\end{equation}
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\end{varwidth}
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\end{document}
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@ -7,7 +7,7 @@ Syntax
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""""""
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""""""
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.. parsed-literal::
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.. code-block:: LAMMPS
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compute ID group-ID spin
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compute ID group-ID spin
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@ -18,7 +18,7 @@ Examples
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""""""""
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""""""""
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.. parsed-literal::
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.. code-block:: LAMMPS
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compute out_mag all spin
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compute out_mag all spin
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@ -28,24 +28,22 @@ Description
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Define a computation that calculates magnetic quantities for a system
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Define a computation that calculates magnetic quantities for a system
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of atoms having spins.
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of atoms having spins.
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This compute calculates 6 magnetic quantities.
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This compute calculates the following 6 magnetic quantities:
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The three first quantities are the x,y and z coordinates of the total
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* the three first quantities are the x,y and z coordinates of the total
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magnetization.
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magnetization,
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* the fourth quantity is the norm of the total magnetization,
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* The fifth quantity is the magnetic energy (in eV),
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* The sixth one is referred to as the spin temperature, according
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to the work of :ref:`(Nurdin) <Nurdin1>`.
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The fourth quantity is the norm of the total magnetization.
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The fifth quantity is the magnetic energy.
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The sixth one is referred to as the spin temperature, according
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to the work of :ref:`(Nurdin) <Nurdin1>`.
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The simplest way to output the results of the compute spin calculation
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The simplest way to output the results of the compute spin calculation
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is to define some of the quantities as variables, and to use the thermo and
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is to define some of the quantities as variables, and to use the thermo and
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thermo\_style commands, for example:
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thermo\_style commands, for example:
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.. parsed-literal::
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.. code-block:: LAMMPS
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compute out_mag all spin
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compute out_mag all spin
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@ -74,9 +72,13 @@ The *spin* compute is part of the SPIN package. This compute is only
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enabled if LAMMPS was built with this package. See the :doc:`Build package <Build_package>` doc page for more info. The atom\_style
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enabled if LAMMPS was built with this package. See the :doc:`Build package <Build_package>` doc page for more info. The atom\_style
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has to be "spin" for this compute to be valid.
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has to be "spin" for this compute to be valid.
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**Related commands:** none
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**Related commands:**
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**Default:** none
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none
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**Default:**
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none
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----------
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----------
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@ -87,8 +89,3 @@ has to be "spin" for this compute to be valid.
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**(Nurdin)** Nurdin and Schotte Phys Rev E, 61(4), 3579 (2000)
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**(Nurdin)** Nurdin and Schotte Phys Rev E, 61(4), 3579 (2000)
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.. _lws: http://lammps.sandia.gov
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.. _ld: Manual.html
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.. _lc: Commands_all.html
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@ -7,7 +7,7 @@ Syntax
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""""""
|
""""""
|
||||||
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.. parsed-literal::
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.. code-block:: LAMMPS
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fix ID group precession/spin style args
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fix ID group precession/spin style args
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@ -37,7 +37,7 @@ Examples
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""""""""
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""""""""
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.. parsed-literal::
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.. code-block:: LAMMPS
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fix 1 all precession/spin zeeman 0.1 0.0 0.0 1.0
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fix 1 all precession/spin zeeman 0.1 0.0 0.0 1.0
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fix 1 3 precession/spin anisotropy 0.001 0.0 0.0 1.0
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fix 1 3 precession/spin anisotropy 0.001 0.0 0.0 1.0
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@ -53,42 +53,83 @@ Style *zeeman* is used for the simulation of the interaction
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between the magnetic spins in the defined group and an external
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between the magnetic spins in the defined group and an external
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magnetic field:
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magnetic field:
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.. image:: Eqs/force_spin_zeeman.jpg
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.. math::
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H_{Zeeman} = -g \sum_{i=0}^{N}\mu_{i}\, \vec{s}_{i} \cdot\vec{B}_{ext}
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with:
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* :math:`\vec{B}_{ext}` the external magnetic field (in T)
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* :math:`g` the Lande factor (hard-coded as :math:`g=2.0`)
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* :math:`\vec{s}_i` the unitary vector describing the orientation of spin :math:`i`
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* :math:`\mu_i` the atomic moment of spin :math:`i` given as a multiple of the
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Bohr magneton :math:`\mu_B` (for example, :math:`\mu_i \approx 2.2` in bulk iron).
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The field value in Tesla is multiplied by the gyromagnetic
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ratio, :math:`g \cdot \mu_B/\hbar`, converting it into a precession frequency in
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rad.THz (in metal units and with :math:`\mu_B = 5.788 eV/T`).
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As a comparison, the figure below displays the simulation of a
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single spin (of norm :math:`\mu_i = 1.0`) submitted to an external
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magnetic field of :math:`\vert B_{ext}\vert = 10.0\; \mathrm{Tesla}` (and oriented along the z
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axis).
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The upper plot shows the average magnetization along the
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external magnetic field axis and the lower plot the Zeeman
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energy, both as a function of temperature.
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The reference result is provided by the plot of the Langevin
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function for the same parameters.
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.. image:: JPG/zeeman_langevin.jpg
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:align: center
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:align: center
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with mu0 the vacuum permeability, muB the Bohr magneton (muB = 5.788 eV/T
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The temperature effects are accounted for by connecting the spin
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in metal units).
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:math:`i` to a thermal bath using a Langevin thermostat (see
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:doc:`fix\_langevin\_spin <fix_langevin_spin>` for the definition of
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this thermostat).
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Style *anisotropy* is used to simulate an easy axis or an easy plane
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Style *anisotropy* is used to simulate an easy axis or an easy plane
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for the magnetic spins in the defined group:
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for the magnetic spins in the defined group:
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.. image:: Eqs/force_spin_aniso.jpg
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.. math::
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:align: center
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with n defining the direction of the anisotropy, and K (in eV) its intensity.
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H_{aniso} = -\sum_{{ i}=1}^{N} K_{an}(\mathbf{r}_{i})\, \left( \vec{s}_{i} \cdot \vec{n}_{i} \right)^2
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If K>0, an easy axis is defined, and if K<0, an easy plane is defined.
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with :math:`n` defining the direction of the anisotropy, and :math:`K` (in eV) its intensity.
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If :math:`K > 0`, an easy axis is defined, and if :math:`K < 0`, an easy plane is defined.
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Style *cubic* is used to simulate a cubic anisotropy, with three
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Style *cubic* is used to simulate a cubic anisotropy, with three
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possible easy axis for the magnetic spins in the defined group:
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possible easy axis for the magnetic spins in the defined group:
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.. image:: Eqs/fix_spin_cubic.jpg
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.. math::
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:align: center
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with K1 and K2c (in eV) the intensity coefficients and
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H_{cubic} = -\sum_{{ i}=1}^{N} K_{1}
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n1, n2 and n3 defining the three anisotropic directions
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\Big[
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defined by the command (from n1x to n3z).
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\left(\vec{s}_{i} \cdot \vec{n_1} \right)^2
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For n1 = (100), n2 = (010), and n3 = (001), K1 < 0 defines an
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\left(\vec{s}_{i} \cdot \vec{n_2} \right)^2 +
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iron type anisotropy (easy axis along the (001)-type cube
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\left(\vec{s}_{i} \cdot \vec{n_2} \right)^2
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edges), and K1 > 0 defines a nickel type anisotropy (easy axis
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\left(\vec{s}_{i} \cdot \vec{n_3} \right)^2 +
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along the (111)-type cube diagonals).
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\left(\vec{s}_{i} \cdot \vec{n_1} \right)^2
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K2\^c > 0 also defines easy axis along the (111)-type cube
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\left(\vec{s}_{i} \cdot \vec{n_3} \right)^2 \Big]
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+K_{2}^{(c)} \left(\vec{s}_{i} \cdot \vec{n_1} \right)^2
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\left(\vec{s}_{i} \cdot \vec{n_2} \right)^2
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\left(\vec{s}_{i} \cdot \vec{n_3} \right)^2
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with :math:`K_1` and :math:`K_{2c}` (in eV) the intensity coefficients and
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:math:`\vec{n}_1`, :math:`\vec{n}_2` and :math:`\vec{n}_3` defining the three anisotropic directions
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defined by the command (from *n1x* to *n3z*).
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For :math:`\vec{n}_1 = (1 0 0)`, :math:`\vec{n}_2 = (0 1 0)`, and :math:`\vec{n}_3 = (0 0 1)`, :math:`K_1 < 0` defines an
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iron type anisotropy (easy axis along the :math:`(0 0 1)`-type cube
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edges), and :math:`K_1 > 0` defines a nickel type anisotropy (easy axis
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along the :math:`(1 1 1)`-type cube diagonals).
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:math:`K_2^c > 0` also defines easy axis along the :math:`(1 1 1)`-type cube
|
||||||
diagonals.
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diagonals.
|
||||||
See chapter 2 of :ref:`(Skomski) <Skomski1>` for more details on cubic
|
See chapter 2 of :ref:`(Skomski) <Skomski1>` for more details on cubic
|
||||||
anisotropies.
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anisotropies.
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||||||
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In all cases, the choice of (x y z) only imposes the vector
|
In all cases, the choice of :math:`(x y z)` only imposes the vector
|
||||||
directions for the forces. Only the direction of the vector is
|
directions for the forces. Only the direction of the vector is
|
||||||
important; it's length is ignored (the entered vectors are
|
important; its length is ignored (the entered vectors are
|
||||||
normalized).
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normalized).
|
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|
||||||
Those styles can be combined within one single command line.
|
Those styles can be combined within one single command line.
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|
|
@ -105,7 +146,7 @@ The :doc:`fix\_modify <fix_modify>` *energy* option is supported by this fix
|
||||||
to add this magnetic potential energy to the potential energy of the system,
|
to add this magnetic potential energy to the potential energy of the system,
|
||||||
|
|
||||||
|
|
||||||
.. parsed-literal::
|
.. code-block:: LAMMPS
|
||||||
|
|
||||||
fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
|
fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
|
||||||
fix_modify 1 energy yes
|
fix_modify 1 energy yes
|
||||||
|
|
@ -128,7 +169,9 @@ Related commands
|
||||||
|
|
||||||
:doc:`atom\_style spin <atom_style>`
|
:doc:`atom\_style spin <atom_style>`
|
||||||
|
|
||||||
**Default:** none
|
**Default:**
|
||||||
|
|
||||||
|
none
|
||||||
|
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
@ -140,8 +183,3 @@ Related commands
|
||||||
|
|
||||||
**(Skomski)** Skomski, R. (2008). Simple models of magnetism.
|
**(Skomski)** Skomski, R. (2008). Simple models of magnetism.
|
||||||
Oxford University Press.
|
Oxford University Press.
|
||||||
|
|
||||||
|
|
||||||
.. _lws: http://lammps.sandia.gov
|
|
||||||
.. _ld: Manual.html
|
|
||||||
.. _lc: Commands_all.html
|
|
||||||
|
|
|
||||||
|
|
@ -7,7 +7,7 @@ Syntax
|
||||||
""""""
|
""""""
|
||||||
|
|
||||||
|
|
||||||
.. parsed-literal::
|
.. code-block:: LAMMPS
|
||||||
|
|
||||||
pair_style spin/exchange cutoff
|
pair_style spin/exchange cutoff
|
||||||
|
|
||||||
|
|
@ -18,10 +18,10 @@ Examples
|
||||||
""""""""
|
""""""""
|
||||||
|
|
||||||
|
|
||||||
.. parsed-literal::
|
.. code-block:: LAMMPS
|
||||||
|
|
||||||
pair_style spin/exchange 4.0
|
pair_style spin/exchange 4.0
|
||||||
pair_coeff \* \* exchange 4.0 0.0446928 0.003496 1.4885
|
pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885
|
||||||
pair_coeff 1 2 exchange 6.0 -0.01575 0.0 1.965
|
pair_coeff 1 2 exchange 6.0 -0.01575 0.0 1.965
|
||||||
|
|
||||||
Description
|
Description
|
||||||
|
|
@ -30,35 +30,43 @@ Description
|
||||||
Style *spin/exchange* computes the exchange interaction between
|
Style *spin/exchange* computes the exchange interaction between
|
||||||
pairs of magnetic spins:
|
pairs of magnetic spins:
|
||||||
|
|
||||||
.. image:: Eqs/pair_spin_exchange_interaction.jpg
|
.. math::
|
||||||
:align: center
|
|
||||||
|
|
||||||
where si and sj are two neighboring magnetic spins of two particles,
|
H_{ex} = -\sum_{i,j}^N J_{ij} (r_{ij}) \,\vec{s}_i \cdot \vec{s}_j
|
||||||
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
|
where :math:`\vec{s}_i` and :math:`\vec{s}_j` are two neighboring magnetic spins of two particles,
|
||||||
|
:math:`r_{ij} = \vert \vec{r}_i - \vec{r}_j \vert` is the inter-atomic distance between the two
|
||||||
|
particles. The summation is over pairs of nearest neighbors.
|
||||||
|
:math:`J(r_{ij})` is a function defining the intensity and the sign of the exchange
|
||||||
interaction for different neighboring shells. This function is defined as:
|
interaction for different neighboring shells. This function is defined as:
|
||||||
|
|
||||||
.. image:: Eqs/pair_spin_exchange_function.jpg
|
.. math::
|
||||||
:align: center
|
|
||||||
|
|
||||||
where a, b and d are the three constant coefficients defined in the associated
|
{J}\left( r_{ij} \right) = 4 a \left( \frac{r_{ij}}{d} \right)^2 \left( 1 - b \left( \frac{r_{ij}}{d} \right)^2 \right) e^{-\left( \frac{r_{ij}}{d} \right)^2 }\Theta (R_c - r_{ij})
|
||||||
"pair\_coeff" command (see below for more explanations).
|
|
||||||
|
|
||||||
The coefficients a, b, and d need to be fitted so that the function above matches with
|
where :math:`a`, :math:`b` and :math:`d` are the three constant coefficients defined in the associated
|
||||||
the value of the exchange interaction for the N neighbor shells taken into account.
|
"pair\_coeff" command, and :math:`R_c` is the radius cutoff associated to
|
||||||
|
the pair interaction (see below for more explanations).
|
||||||
|
|
||||||
|
The coefficients :math:`a`, :math:`b`, and :math:`d` need to be fitted so that the function above matches with
|
||||||
|
the value of the exchange interaction for the :math:`N` neighbor shells taken into account.
|
||||||
Examples and more explanations about this function and its parameterization are reported
|
Examples and more explanations about this function and its parameterization are reported
|
||||||
in :ref:`(Tranchida) <Tranchida3>`.
|
in :ref:`(Tranchida) <Tranchida3>`.
|
||||||
|
|
||||||
From this exchange interaction, each spin i will be submitted
|
From this exchange interaction, each spin :math:`i` will be submitted
|
||||||
to a magnetic torque omega, and its associated atom can be submitted to a
|
to a magnetic torque :math:`\vec{\omega}`, and its associated atom can be submitted to a
|
||||||
force F for spin-lattice calculations (see :doc:`fix\_nve\_spin <fix_nve_spin>`),
|
force :math:`\vec{F}` for spin-lattice calculations (see :doc:`fix\_nve\_spin <fix_nve_spin>`),
|
||||||
such as:
|
such as:
|
||||||
|
|
||||||
.. image:: Eqs/pair_spin_exchange_forces.jpg
|
.. math::
|
||||||
:align: center
|
|
||||||
|
|
||||||
with h the Planck constant (in metal units), and eij = (ri - rj)/\|ri-rj\| the unit
|
\vec{\omega}_{i} = \frac{1}{\hbar} \sum_{j}^{Neighb} {J}
|
||||||
vector between sites i and j.
|
\left(r_{ij} \right)\,\vec{s}_{j}
|
||||||
|
~~{\rm and}~~
|
||||||
|
\vec{F}_{i} = \sum_{j}^{Neighb} \frac{\partial {J} \left(r_{ij} \right)}{ \partial r_{ij}} \left( \vec{s}_{i}\cdot \vec{s}_{j} \right) \vec{e}_{ij}
|
||||||
|
|
||||||
|
with :math:`\hbar` the Planck constant (in metal units), and :math:`\vec{e}_{ij} = \frac{\vec{r}_i - \vec{r}_j}{\vert \vec{r}_i-\vec{r}_j \vert}` the unit
|
||||||
|
vector between sites :math:`i` and :math:`j`.
|
||||||
|
|
||||||
More details about the derivation of these torques/forces are reported in
|
More details about the derivation of these torques/forces are reported in
|
||||||
:ref:`(Tranchida) <Tranchida3>`.
|
:ref:`(Tranchida) <Tranchida3>`.
|
||||||
|
|
@ -69,14 +77,14 @@ the examples above, or in the data file or restart files read by the
|
||||||
:doc:`read\_data <read_data>` or :doc:`read\_restart <read_restart>` commands, and
|
:doc:`read\_data <read_data>` or :doc:`read\_restart <read_restart>` commands, and
|
||||||
set in the following order:
|
set in the following order:
|
||||||
|
|
||||||
* rc (distance units)
|
* :math:`R_c` (distance units)
|
||||||
* a (energy units)
|
* :math:`a` (energy units)
|
||||||
* b (adim parameter)
|
* :math:`b` (adim parameter)
|
||||||
* d (distance units)
|
* :math:`d` (distance units)
|
||||||
|
|
||||||
Note that rc is the radius cutoff of the considered exchange interaction,
|
Note that :math:`R_c` is the radius cutoff of the considered exchange interaction,
|
||||||
and a, b and d are the three coefficients performing the parameterization
|
and :math:`a`, :math:`b` and :math:`d` are the three coefficients performing the parameterization
|
||||||
of the function J(rij) defined above.
|
of the function :math:`J(r_{ij})` defined above.
|
||||||
|
|
||||||
None of those coefficients is optional. If not specified, the
|
None of those coefficients is optional. If not specified, the
|
||||||
*spin/exchange* pair style cannot be used.
|
*spin/exchange* pair style cannot be used.
|
||||||
|
|
@ -99,7 +107,9 @@ Related commands
|
||||||
:doc:`atom\_style spin <atom_style>`, :doc:`pair\_coeff <pair_coeff>`,
|
:doc:`atom\_style spin <atom_style>`, :doc:`pair\_coeff <pair_coeff>`,
|
||||||
:doc:`pair\_eam <pair_eam>`,
|
:doc:`pair\_eam <pair_eam>`,
|
||||||
|
|
||||||
**Default:** none
|
**Default:**
|
||||||
|
|
||||||
|
none
|
||||||
|
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
@ -111,8 +121,3 @@ Related commands
|
||||||
|
|
||||||
**(Tranchida)** Tranchida, Plimpton, Thibaudeau and Thompson,
|
**(Tranchida)** Tranchida, Plimpton, Thibaudeau and Thompson,
|
||||||
Journal of Computational Physics, 372, 406-425, (2018).
|
Journal of Computational Physics, 372, 406-425, (2018).
|
||||||
|
|
||||||
|
|
||||||
.. _lws: http://lammps.sandia.gov
|
|
||||||
.. _ld: Manual.html
|
|
||||||
.. _lc: Commands_all.html
|
|
||||||
|
|
|
||||||
|
|
@ -1,13 +1,13 @@
|
||||||
.. index:: pair\_style spin/neel
|
.. index:: pair_style spin/neel
|
||||||
|
|
||||||
pair\_style spin/neel command
|
pair_style spin/neel command
|
||||||
=============================
|
============================
|
||||||
|
|
||||||
Syntax
|
Syntax
|
||||||
""""""
|
""""""
|
||||||
|
|
||||||
|
|
||||||
.. parsed-literal::
|
.. code-block:: LAMMPS
|
||||||
|
|
||||||
pair_style spin/neel cutoff
|
pair_style spin/neel cutoff
|
||||||
|
|
||||||
|
|
@ -18,10 +18,10 @@ Examples
|
||||||
""""""""
|
""""""""
|
||||||
|
|
||||||
|
|
||||||
.. parsed-literal::
|
.. code-block:: LAMMPS
|
||||||
|
|
||||||
pair_style spin/neel 4.0
|
pair_style spin/neel 4.0
|
||||||
pair_coeff \* \* neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
|
pair_coeff * * neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
|
||||||
pair_coeff 1 2 neel 4.0 0.0048 0.234 1.168 0.0 0.0 1.0
|
pair_coeff 1 2 neel 4.0 0.0048 0.234 1.168 0.0 0.0 1.0
|
||||||
|
|
||||||
Description
|
Description
|
||||||
|
|
@ -30,28 +30,38 @@ Description
|
||||||
Style *spin/neel* computes the Neel pair anisotropy model
|
Style *spin/neel* computes the Neel pair anisotropy model
|
||||||
between pairs of magnetic spins:
|
between pairs of magnetic spins:
|
||||||
|
|
||||||
.. image:: Eqs/pair_spin_neel_interaction.jpg
|
.. math::
|
||||||
:align: center
|
|
||||||
|
|
||||||
where si and sj are two neighboring magnetic spins of two particles,
|
\mathcal{H}_{N\acute{e}el}=-\sum_{{ i,j=1,i\neq j}}^N g_1(r_{ij})\left(({\mathbf{e}}_{ij}\cdot {\mathbf{s}}_{i})({\mathbf{e}}_{ij}
|
||||||
rij = ri - rj is the inter-atomic distance between the two particles,
|
\cdot {\mathbf{s}}_{j})-\frac{{\mathbf{s}}_{i}\cdot{\mathbf{s}}_{j}}{3} \right)
|
||||||
eij = (ri - rj)/\|ri-rj\| is their normalized separation vector and g1,
|
+q_1(r_{ij})\left( ({\mathbf{e}}_{ij}\cdot {\mathbf{s}}_{i})^2 -\frac{{\mathbf{s}}_{i}\cdot{\mathbf{s}}_{j}}{3}\right)
|
||||||
q1 and q2 are three functions defining the intensity of the dipolar
|
\left( ({\mathbf{e}}_{ij}\cdot {\mathbf{s}}_{i})^2 -\frac{{\mathbf{s}}_{i}\cdot{\mathbf{s}}_{j}}{3} \right)
|
||||||
|
+ q_2(r_{ij}) \Big( ({\mathbf{e}}_{ij}\cdot {\mathbf{s}}_{i}) ({\mathbf{e}}_{ij}\cdot {\mathbf{s}}_{j})^3 + ({\mathbf{e}}_{ij}\cdot
|
||||||
|
{\mathbf{s}}_{j}) ({\mathbf{e}}_{ij}\cdot {\mathbf{s}}_{i})^3\Big)
|
||||||
|
|
||||||
|
where :math:`\mathbf{s}_i` and :math:`\mathbf{s}_j` are two neighboring magnetic spins of two particles,
|
||||||
|
:math:`r_{ij} = \vert \mathbf{r}_i - \mathbf{r}_j \vert` is the inter-atomic distance between the two particles,
|
||||||
|
:math:`\mathbf{e}_{ij} = \frac{\mathbf{r}_i - \mathbf{r}_j}{\vert \mathbf{r}_i - \mathbf{r}_j\vert}` is their normalized separation vector and :math:`g_1`,
|
||||||
|
:math:`q_1` and :math:`q_2` are three functions defining the intensity of the dipolar
|
||||||
and quadrupolar contributions, with:
|
and quadrupolar contributions, with:
|
||||||
|
|
||||||
.. image:: Eqs/pair_spin_neel_functions.jpg
|
.. math::
|
||||||
:align: center
|
|
||||||
|
|
||||||
With the functions g(rij) and q(rij) defined and fitted according to
|
g_1(r_{ij}) &= g(r_{ij}) + \frac{12}{35} q(r_{ij}) \\
|
||||||
|
q_1(r_{ij}) &= \frac{9}{5} q(r_{ij}) \\
|
||||||
|
q_2(r_{ij}) &= - \frac{2}{5} q(r_{ij})
|
||||||
|
|
||||||
|
With the functions :math:`g(r_{ij})` and :math:`q(r_{ij})` defined and fitted according to
|
||||||
the same Bethe-Slater function used to fit the exchange interaction:
|
the same Bethe-Slater function used to fit the exchange interaction:
|
||||||
|
|
||||||
.. image:: Eqs/pair_spin_exchange_function.jpg
|
.. math::
|
||||||
:align: center
|
|
||||||
|
|
||||||
where a, b and d are the three constant coefficients defined in the
|
{J}\left( r_{ij} \right) = 4 a \left( \frac{r_{ij}}{d} \right)^2 \left( 1 - b \left( \frac{r_{ij}}{d} \right)^2 \right) e^{-\left( \frac{r_{ij}}{d} \right)^2 }\Theta (R_c - r_{ij})
|
||||||
|
|
||||||
|
where :math:`a`, :math:`b` and :math:`d` are the three constant coefficients defined in the
|
||||||
associated "pair\_coeff" command.
|
associated "pair\_coeff" command.
|
||||||
|
|
||||||
The coefficients a, b, and d need to be fitted so that the function
|
The coefficients :math:`a`, :math:`b`, and :math:`d` need to be fitted so that the function
|
||||||
above matches with the values of the magneto-elastic constant of the
|
above matches with the values of the magneto-elastic constant of the
|
||||||
materials at stake.
|
materials at stake.
|
||||||
|
|
||||||
|
|
@ -59,8 +69,8 @@ Examples and more explanations about this function and its
|
||||||
parameterization are reported in :ref:`(Tranchida) <Tranchida6>`. More
|
parameterization are reported in :ref:`(Tranchida) <Tranchida6>`. More
|
||||||
examples of parameterization will be provided in future work.
|
examples of parameterization will be provided in future work.
|
||||||
|
|
||||||
From this DM interaction, each spin i will be submitted to a magnetic
|
From this DM interaction, each spin :math:`i` will be submitted to a magnetic
|
||||||
torque omega and its associated atom to a force F (for spin-lattice
|
torque :math:`\mathbf{\omega}` and its associated atom to a force :math:`\mathbf{F}` (for spin-lattice
|
||||||
calculations only).
|
calculations only).
|
||||||
|
|
||||||
More details about the derivation of these torques/forces are reported
|
More details about the derivation of these torques/forces are reported
|
||||||
|
|
@ -84,7 +94,9 @@ Related commands
|
||||||
:doc:`atom\_style spin <atom_style>`, :doc:`pair\_coeff <pair_coeff>`,
|
:doc:`atom\_style spin <atom_style>`, :doc:`pair\_coeff <pair_coeff>`,
|
||||||
:doc:`pair\_eam <pair_eam>`,
|
:doc:`pair\_eam <pair_eam>`,
|
||||||
|
|
||||||
**Default:** none
|
**Default:**
|
||||||
|
|
||||||
|
none
|
||||||
|
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
@ -96,8 +108,3 @@ Related commands
|
||||||
|
|
||||||
**(Tranchida)** Tranchida, Plimpton, Thibaudeau and Thompson,
|
**(Tranchida)** Tranchida, Plimpton, Thibaudeau and Thompson,
|
||||||
Journal of Computational Physics, 372, 406-425, (2018).
|
Journal of Computational Physics, 372, 406-425, (2018).
|
||||||
|
|
||||||
|
|
||||||
.. _lws: http://lammps.sandia.gov
|
|
||||||
.. _ld: Manual.html
|
|
||||||
.. _lc: Commands_all.html
|
|
||||||
|
|
|
||||||
|
|
@ -1,77 +0,0 @@
|
||||||
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
|
||||||
|
|
||||||
:link(lws,http://lammps.sandia.gov)
|
|
||||||
:link(ld,Manual.html)
|
|
||||||
:link(lc,Commands_all.html)
|
|
||||||
|
|
||||||
:line
|
|
||||||
|
|
||||||
compute spin command :h3
|
|
||||||
|
|
||||||
[Syntax:]
|
|
||||||
|
|
||||||
compute ID group-ID spin :pre
|
|
||||||
|
|
||||||
ID, group-ID are documented in "compute"_compute.html command
|
|
||||||
spin = style name of this compute command :ul
|
|
||||||
|
|
||||||
[Examples:]
|
|
||||||
|
|
||||||
compute out_mag all spin :pre
|
|
||||||
|
|
||||||
[Description:]
|
|
||||||
|
|
||||||
Define a computation that calculates magnetic quantities for a system
|
|
||||||
of atoms having spins.
|
|
||||||
|
|
||||||
This compute calculates 6 magnetic quantities.
|
|
||||||
|
|
||||||
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 quantity is the magnetic energy.
|
|
||||||
|
|
||||||
The sixth one is referred to as the spin temperature, according
|
|
||||||
to the work of "(Nurdin)"_#Nurdin1.
|
|
||||||
|
|
||||||
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:
|
|
||||||
|
|
||||||
compute out_mag all spin :pre
|
|
||||||
|
|
||||||
variable mag_z equal c_out_mag\[3\]
|
|
||||||
variable mag_norm equal c_out_mag\[4\]
|
|
||||||
variable temp_mag equal c_out_mag\[6\] :pre
|
|
||||||
|
|
||||||
thermo 10
|
|
||||||
thermo_style custom step v_mag_z v_mag_norm v_temp_mag :pre
|
|
||||||
|
|
||||||
This series 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.
|
|
||||||
|
|
||||||
[Output info:]
|
|
||||||
|
|
||||||
The array values are "intensive". The array values will be in
|
|
||||||
metal units ("units"_units.html).
|
|
||||||
|
|
||||||
[Restrictions:]
|
|
||||||
|
|
||||||
The {spin} compute is part of the SPIN package. This compute is only
|
|
||||||
enabled if LAMMPS was built with this package. See the "Build
|
|
||||||
package"_Build_package.html doc page for more info. The atom_style
|
|
||||||
has to be "spin" for this compute to be valid.
|
|
||||||
|
|
||||||
[Related commands:] none
|
|
||||||
|
|
||||||
[Default:] none
|
|
||||||
|
|
||||||
:line
|
|
||||||
|
|
||||||
:link(Nurdin1)
|
|
||||||
[(Nurdin)] Nurdin and Schotte Phys Rev E, 61(4), 3579 (2000)
|
|
||||||
|
|
||||||
|
|
@ -1,116 +0,0 @@
|
||||||
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
|
||||||
|
|
||||||
:link(lws,http://lammps.sandia.gov)
|
|
||||||
:link(ld,Manual.html)
|
|
||||||
:link(lc,Commands_all.html)
|
|
||||||
|
|
||||||
:line
|
|
||||||
|
|
||||||
fix precession/spin command :h3
|
|
||||||
|
|
||||||
[Syntax:]
|
|
||||||
|
|
||||||
fix ID group precession/spin style args :pre
|
|
||||||
|
|
||||||
ID, group are documented in "fix"_fix.html command :ulb,l
|
|
||||||
precession/spin = style name of this fix command :l
|
|
||||||
style = {zeeman} or {anisotropy} or {cubic} :l
|
|
||||||
{zeeman} args = H x y z
|
|
||||||
H = intensity of the magnetic field (in Tesla)
|
|
||||||
x y z = vector direction of the field
|
|
||||||
{anisotropy} args = K x y z
|
|
||||||
K = intensity of the magnetic anisotropy (in eV)
|
|
||||||
x y z = vector direction of the anisotropy :pre
|
|
||||||
{cubic} args = K1 K2c n1x n1y n1x n2x n2y n2z n3x n3y n3z
|
|
||||||
K1 and K2c = intensity of the magnetic anisotropy (in eV)
|
|
||||||
n1x to n3z = three direction vectors of the cubic anisotropy :pre
|
|
||||||
:ule
|
|
||||||
|
|
||||||
[Examples:]
|
|
||||||
|
|
||||||
fix 1 all precession/spin zeeman 0.1 0.0 0.0 1.0
|
|
||||||
fix 1 3 precession/spin anisotropy 0.001 0.0 0.0 1.0
|
|
||||||
fix 1 iron precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
|
|
||||||
fix 1 all precession/spin zeeman 0.1 0.0 0.0 1.0 anisotropy 0.001 0.0 0.0 1.0 :pre
|
|
||||||
|
|
||||||
[Description:]
|
|
||||||
|
|
||||||
This fix applies a precession torque to each magnetic spin in the group.
|
|
||||||
|
|
||||||
Style {zeeman} is used for the simulation of the interaction
|
|
||||||
between the magnetic spins in the defined group and an external
|
|
||||||
magnetic field:
|
|
||||||
|
|
||||||
:c,image(Eqs/force_spin_zeeman.jpg)
|
|
||||||
|
|
||||||
with mu0 the vacuum permeability, muB the Bohr magneton (muB = 5.788 eV/T
|
|
||||||
in metal units).
|
|
||||||
|
|
||||||
Style {anisotropy} is used to simulate an easy axis or an easy plane
|
|
||||||
for the magnetic spins in the defined group:
|
|
||||||
|
|
||||||
:c,image(Eqs/force_spin_aniso.jpg)
|
|
||||||
|
|
||||||
with n defining the direction of the anisotropy, and K (in eV) its intensity.
|
|
||||||
If K>0, an easy axis is defined, and if K<0, an easy plane is defined.
|
|
||||||
|
|
||||||
Style {cubic} is used to simulate a cubic anisotropy, with three
|
|
||||||
possible easy axis for the magnetic spins in the defined group:
|
|
||||||
|
|
||||||
:c,image(Eqs/fix_spin_cubic.jpg)
|
|
||||||
|
|
||||||
with K1 and K2c (in eV) the intensity coefficients and
|
|
||||||
n1, n2 and n3 defining the three anisotropic directions
|
|
||||||
defined by the command (from n1x to n3z).
|
|
||||||
For n1 = (100), n2 = (010), and n3 = (001), K1 < 0 defines an
|
|
||||||
iron type anisotropy (easy axis along the (001)-type cube
|
|
||||||
edges), and K1 > 0 defines a nickel type anisotropy (easy axis
|
|
||||||
along the (111)-type cube diagonals).
|
|
||||||
K2^c > 0 also defines easy axis along the (111)-type cube
|
|
||||||
diagonals.
|
|
||||||
See chapter 2 of "(Skomski)"_#Skomski1 for more details on cubic
|
|
||||||
anisotropies.
|
|
||||||
|
|
||||||
In all cases, the choice of (x y z) only imposes the vector
|
|
||||||
directions for the forces. Only the direction of the vector is
|
|
||||||
important; it's length is ignored (the entered vectors are
|
|
||||||
normalized).
|
|
||||||
|
|
||||||
Those styles can be combined within one single command line.
|
|
||||||
|
|
||||||
:line
|
|
||||||
|
|
||||||
[Restart, fix_modify, output, run start/stop, minimize info:]
|
|
||||||
|
|
||||||
By default, the energy associated to this fix is not added to the potential
|
|
||||||
energy of the system.
|
|
||||||
The "fix_modify"_fix_modify.html {energy} option is supported by this fix
|
|
||||||
to add this magnetic potential energy to the potential energy of the system,
|
|
||||||
|
|
||||||
fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
|
|
||||||
fix_modify 1 energy yes :pre
|
|
||||||
|
|
||||||
This fix computes a global scalar which can be accessed by various
|
|
||||||
"output commands"_Howto_output.html.
|
|
||||||
|
|
||||||
No information about this fix is written to "binary restart
|
|
||||||
files"_restart.html.
|
|
||||||
|
|
||||||
[Restrictions:]
|
|
||||||
|
|
||||||
The {precession/spin} style is part of the SPIN package. This style
|
|
||||||
is only enabled if LAMMPS was built with this package, and if the
|
|
||||||
atom_style "spin" was declared. See the "Build
|
|
||||||
package"_Build_package.html doc page for more info.
|
|
||||||
|
|
||||||
[Related commands:]
|
|
||||||
|
|
||||||
"atom_style spin"_atom_style.html
|
|
||||||
|
|
||||||
[Default:] none
|
|
||||||
|
|
||||||
:line
|
|
||||||
|
|
||||||
:link(Skomski1)
|
|
||||||
[(Skomski)] Skomski, R. (2008). Simple models of magnetism.
|
|
||||||
Oxford University Press.
|
|
||||||
|
|
@ -1,98 +0,0 @@
|
||||||
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
|
||||||
|
|
||||||
:link(lws,http://lammps.sandia.gov)
|
|
||||||
:link(ld,Manual.html)
|
|
||||||
:link(lc,Commands_all.html)
|
|
||||||
|
|
||||||
:line
|
|
||||||
|
|
||||||
pair_style spin/exchange command :h3
|
|
||||||
|
|
||||||
[Syntax:]
|
|
||||||
|
|
||||||
pair_style spin/exchange cutoff :pre
|
|
||||||
|
|
||||||
cutoff = global cutoff pair (distance in metal units) :ulb,l
|
|
||||||
|
|
||||||
:ule
|
|
||||||
|
|
||||||
[Examples:]
|
|
||||||
|
|
||||||
pair_style 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 {spin/exchange} computes the exchange interaction between
|
|
||||||
pairs of magnetic spins:
|
|
||||||
|
|
||||||
:c,image(Eqs/pair_spin_exchange_interaction.jpg)
|
|
||||||
|
|
||||||
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 for different neighboring shells. This function is defined as:
|
|
||||||
|
|
||||||
:c,image(Eqs/pair_spin_exchange_function.jpg)
|
|
||||||
|
|
||||||
where a, b and d are the three constant coefficients defined in the associated
|
|
||||||
"pair_coeff" command (see below for more explanations).
|
|
||||||
|
|
||||||
The coefficients a, b, and d need to be fitted so that the function above matches with
|
|
||||||
the value of the exchange interaction for the N neighbor shells taken into account.
|
|
||||||
Examples and more explanations about this function and its parameterization are reported
|
|
||||||
in "(Tranchida)"_#Tranchida3.
|
|
||||||
|
|
||||||
From this exchange interaction, each spin i will be submitted
|
|
||||||
to a magnetic torque omega, and its associated atom can be submitted to a
|
|
||||||
force F for spin-lattice calculations (see "fix_nve_spin"_fix_nve_spin.html),
|
|
||||||
such as:
|
|
||||||
|
|
||||||
:c,image(Eqs/pair_spin_exchange_forces.jpg)
|
|
||||||
|
|
||||||
with h the Planck constant (in metal units), and eij = (ri - rj)/|ri-rj| the unit
|
|
||||||
vector between sites i and j.
|
|
||||||
|
|
||||||
More details about the derivation of these torques/forces are reported in
|
|
||||||
"(Tranchida)"_#Tranchida3.
|
|
||||||
|
|
||||||
For the {spin/exchange} pair style, the following coefficients must be defined
|
|
||||||
for each pair of atoms types via the "pair_coeff"_pair_coeff.html command as in
|
|
||||||
the examples above, or in the data file or restart files read by the
|
|
||||||
"read_data"_read_data.html or "read_restart"_read_restart.html commands, and
|
|
||||||
set in the following order:
|
|
||||||
|
|
||||||
rc (distance units)
|
|
||||||
a (energy units)
|
|
||||||
b (adim parameter)
|
|
||||||
d (distance units) :ul
|
|
||||||
|
|
||||||
Note that rc is the radius cutoff of the considered exchange interaction,
|
|
||||||
and a, b and d are the three coefficients performing the parameterization
|
|
||||||
of the function J(rij) defined above.
|
|
||||||
|
|
||||||
None of those coefficients is optional. If not specified, the
|
|
||||||
{spin/exchange} pair style cannot be used.
|
|
||||||
|
|
||||||
: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 "Build
|
|
||||||
package"_Build_package.html doc page for more info.
|
|
||||||
|
|
||||||
[Related commands:]
|
|
||||||
|
|
||||||
"atom_style spin"_atom_style.html, "pair_coeff"_pair_coeff.html,
|
|
||||||
"pair_eam"_pair_eam.html,
|
|
||||||
|
|
||||||
[Default:] none
|
|
||||||
|
|
||||||
:line
|
|
||||||
|
|
||||||
:link(Tranchida3)
|
|
||||||
[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
|
|
||||||
Journal of Computational Physics, 372, 406-425, (2018).
|
|
||||||
|
|
@ -1,83 +0,0 @@
|
||||||
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
|
||||||
|
|
||||||
:link(lws,http://lammps.sandia.gov)
|
|
||||||
:link(ld,Manual.html)
|
|
||||||
:link(lc,Commands_all.html)
|
|
||||||
|
|
||||||
:line
|
|
||||||
|
|
||||||
pair_style spin/neel command :h3
|
|
||||||
|
|
||||||
[Syntax:]
|
|
||||||
|
|
||||||
pair_style spin/neel cutoff :pre
|
|
||||||
|
|
||||||
cutoff = global cutoff pair (distance in metal units) :ulb,l
|
|
||||||
|
|
||||||
:ule
|
|
||||||
|
|
||||||
[Examples:]
|
|
||||||
|
|
||||||
pair_style spin/neel 4.0
|
|
||||||
pair_coeff * * neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
|
|
||||||
pair_coeff 1 2 neel 4.0 0.0048 0.234 1.168 0.0 0.0 1.0 :pre
|
|
||||||
|
|
||||||
[Description:]
|
|
||||||
|
|
||||||
Style {spin/neel} computes the Neel pair anisotropy model
|
|
||||||
between pairs of magnetic spins:
|
|
||||||
|
|
||||||
:c,image(Eqs/pair_spin_neel_interaction.jpg)
|
|
||||||
|
|
||||||
where si and sj are two neighboring magnetic spins of two particles,
|
|
||||||
rij = ri - rj is the inter-atomic distance between the two particles,
|
|
||||||
eij = (ri - rj)/|ri-rj| is their normalized separation vector and g1,
|
|
||||||
q1 and q2 are three functions defining the intensity of the dipolar
|
|
||||||
and quadrupolar contributions, with:
|
|
||||||
|
|
||||||
:c,image(Eqs/pair_spin_neel_functions.jpg)
|
|
||||||
|
|
||||||
With the functions g(rij) and q(rij) defined and fitted according to
|
|
||||||
the same Bethe-Slater function used to fit the exchange interaction:
|
|
||||||
|
|
||||||
:c,image(Eqs/pair_spin_exchange_function.jpg)
|
|
||||||
|
|
||||||
where a, b and d are the three constant coefficients defined in the
|
|
||||||
associated "pair_coeff" command.
|
|
||||||
|
|
||||||
The coefficients a, b, and d need to be fitted so that the function
|
|
||||||
above matches with the values of the magneto-elastic constant of the
|
|
||||||
materials at stake.
|
|
||||||
|
|
||||||
Examples and more explanations about this function and its
|
|
||||||
parameterization are reported in "(Tranchida)"_#Tranchida6. More
|
|
||||||
examples of parameterization will be provided in future work.
|
|
||||||
|
|
||||||
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).
|
|
||||||
|
|
||||||
More details about the derivation of these torques/forces are reported
|
|
||||||
in "(Tranchida)"_#Tranchida6.
|
|
||||||
|
|
||||||
: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 "Build
|
|
||||||
package"_Build_package.html doc page for more info.
|
|
||||||
|
|
||||||
[Related commands:]
|
|
||||||
|
|
||||||
"atom_style spin"_atom_style.html, "pair_coeff"_pair_coeff.html,
|
|
||||||
"pair_eam"_pair_eam.html,
|
|
||||||
|
|
||||||
[Default:] none
|
|
||||||
|
|
||||||
:line
|
|
||||||
|
|
||||||
:link(Tranchida6)
|
|
||||||
[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
|
|
||||||
Journal of Computational Physics, 372, 406-425, (2018).
|
|
||||||
|
|
@ -213,6 +213,7 @@ Berne
|
||||||
Bertotti
|
Bertotti
|
||||||
Bessarab
|
Bessarab
|
||||||
Beutler
|
Beutler
|
||||||
|
Bext
|
||||||
bgq
|
bgq
|
||||||
Bh
|
Bh
|
||||||
Biersack
|
Biersack
|
||||||
|
|
@ -1042,6 +1043,7 @@ Gunsteren
|
||||||
Gunzenmuller
|
Gunzenmuller
|
||||||
Guo
|
Guo
|
||||||
gw
|
gw
|
||||||
|
gyromagnetic
|
||||||
gz
|
gz
|
||||||
gzipped
|
gzipped
|
||||||
Haak
|
Haak
|
||||||
|
|
@ -1061,6 +1063,7 @@ Haswell
|
||||||
Haugk
|
Haugk
|
||||||
Hayoun
|
Hayoun
|
||||||
Hayre
|
Hayre
|
||||||
|
hbar
|
||||||
hbcut
|
hbcut
|
||||||
hbn
|
hbn
|
||||||
hbnewflag
|
hbnewflag
|
||||||
|
|
@ -1403,6 +1406,7 @@ Lammps
|
||||||
LAMMPS
|
LAMMPS
|
||||||
lammpsplot
|
lammpsplot
|
||||||
Lamoureux
|
Lamoureux
|
||||||
|
Lande
|
||||||
Landron
|
Landron
|
||||||
langevin
|
langevin
|
||||||
Langevin
|
Langevin
|
||||||
|
|
@ -1775,6 +1779,7 @@ mtk
|
||||||
Mtotal
|
Mtotal
|
||||||
muB
|
muB
|
||||||
Muccioli
|
Muccioli
|
||||||
|
mui
|
||||||
Mukherjee
|
Mukherjee
|
||||||
Mulders
|
Mulders
|
||||||
multi
|
multi
|
||||||
|
|
|
||||||
|
|
@ -1,20 +1,24 @@
|
||||||
This directory contains examples and applications of the SPIN package
|
This directory contains examples and applications of the SPIN package
|
||||||
=====================================================================
|
=====================================================================
|
||||||
|
|
||||||
|
- the benchmark directory provides comparison between LAMMPS
|
||||||
|
results and a series of simple test problems (coded as python
|
||||||
|
scripts).
|
||||||
|
|
||||||
- the iron, cobalt_hcp, cobalt_fcc and nickel directories provide
|
- the iron, cobalt_hcp, cobalt_fcc and nickel directories provide
|
||||||
examples of spin-lattice calculations.
|
examples of spin-lattice calculations.
|
||||||
|
|
||||||
- the bfo repository provides an example of spin dynamics calculation
|
- the bfo repository provides an example of spin dynamics calculation
|
||||||
performed on a fixed lattice, and applied to the multiferroic
|
performed on a fixed lattice, and applied to the multiferroic
|
||||||
material bismuth-oxide.
|
material bismuth-oxide.
|
||||||
|
|
||||||
- the read_restart directory provides examples allowing to write or
|
- the read_restart directory provides examples allowing to write or
|
||||||
read data files, and restart magneto-mechanical simulations.
|
read data files, and restart magneto-mechanical simulations.
|
||||||
|
|
||||||
- vizualization of the dump files can be achieved using Ovito or
|
- vizualization of the dump files can be achieved using Ovito or
|
||||||
VMD. See the vmd repository for help vizualizing results with VMD.
|
VMD. See the vmd repository for help vizualizing results with VMD.
|
||||||
|
|
||||||
** Note, the aim of this repository is mainly to provide users with
|
** Note, the aim of this repository is mainly to provide users with
|
||||||
examples. Better values and tuning of the magnetic and mechanical
|
examples. Better values and tuning of the magnetic and mechanical
|
||||||
interactions can be achieved for more accurate materials
|
interactions can (have to...) be achieved for more accurate materials
|
||||||
simulations. **
|
simulations. **
|
||||||
|
|
|
||||||
|
|
@ -1,9 +1,7 @@
|
||||||
# layer sc iron atoms (in the [001] plane) in bismuth oxide
|
# layer sc iron atoms (in the [001] plane) in bismuth oxide
|
||||||
|
|
||||||
clear
|
|
||||||
units metal
|
units metal
|
||||||
atom_style spin
|
atom_style spin
|
||||||
|
|
||||||
dimension 3
|
dimension 3
|
||||||
boundary p p f
|
boundary p p f
|
||||||
|
|
||||||
|
|
@ -18,7 +16,6 @@ create_atoms 1 box
|
||||||
# setting mass, mag. moments, and interactions for bfo
|
# setting mass, mag. moments, and interactions for bfo
|
||||||
|
|
||||||
mass 1 1.0
|
mass 1 1.0
|
||||||
|
|
||||||
set group all spin/random 11 2.50
|
set group all spin/random 11 2.50
|
||||||
|
|
||||||
#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
|
#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
|
||||||
|
|
@ -51,6 +48,6 @@ thermo_style custom step time v_magnorm pe ke v_emag temp etotal
|
||||||
thermo 10
|
thermo 10
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
run 2000
|
run 500
|
||||||
|
|
|
||||||
|
|
@ -1,212 +0,0 @@
|
||||||
LAMMPS (11 May 2018)
|
|
||||||
# layer sc iron atoms (in the [001] plane) in bismuth oxide
|
|
||||||
|
|
||||||
clear
|
|
||||||
units metal
|
|
||||||
atom_style spin
|
|
||||||
|
|
||||||
dimension 3
|
|
||||||
boundary p p f
|
|
||||||
|
|
||||||
# necessary for the serial algorithm (sametag)
|
|
||||||
atom_modify map array
|
|
||||||
|
|
||||||
lattice sc 3.96
|
|
||||||
Lattice spacing in x,y,z = 3.96 3.96 3.96
|
|
||||||
region box block 0.0 34.0 0.0 34.0 0.0 5.0
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 5780 atoms
|
|
||||||
Time spent = 0.0013566 secs
|
|
||||||
|
|
||||||
# setting mass, mag. moments, and interactions for bfo
|
|
||||||
|
|
||||||
mass 1 1.0
|
|
||||||
|
|
||||||
set group all spin/random 11 2.50
|
|
||||||
5780 settings made for spin/random
|
|
||||||
|
|
||||||
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
|
|
||||||
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
|
|
||||||
pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
|
|
||||||
|
|
||||||
neighbor 0.1 bin
|
|
||||||
neigh_modify every 10 check yes delay 20
|
|
||||||
|
|
||||||
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
|
|
||||||
fix 2 all langevin/spin 0.0 0.1 21
|
|
||||||
fix 3 all nve/spin lattice no
|
|
||||||
|
|
||||||
timestep 0.0002
|
|
||||||
|
|
||||||
compute out_mag all compute/spin
|
|
||||||
compute out_pe all pe
|
|
||||||
compute out_ke all ke
|
|
||||||
compute out_temp all temp
|
|
||||||
|
|
||||||
variable magz equal c_out_mag[3]
|
|
||||||
variable magnorm equal c_out_mag[4]
|
|
||||||
variable emag equal c_out_mag[5]
|
|
||||||
variable tmag equal c_out_mag[6]
|
|
||||||
|
|
||||||
thermo_style custom step time v_magnorm v_emag temp etotal
|
|
||||||
thermo 50
|
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
|
||||||
dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
|
||||||
|
|
||||||
run 5000
|
|
||||||
Neighbor list info ...
|
|
||||||
update every 10 steps, delay 20 steps, check yes
|
|
||||||
max neighbors/atom: 2000, page size: 100000
|
|
||||||
master list distance cutoff = 6.1
|
|
||||||
ghost atom cutoff = 6.1
|
|
||||||
binsize = 3.05, bins = 45 45 7
|
|
||||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
||||||
(1) pair spin/exchange, perpetual
|
|
||||||
attributes: full, newton on
|
|
||||||
pair build: full/bin/atomonly
|
|
||||||
stencil: full/bin/3d
|
|
||||||
bin: standard
|
|
||||||
(2) pair spin/magelec, perpetual, copy from (1)
|
|
||||||
attributes: full, newton on
|
|
||||||
pair build: copy
|
|
||||||
stencil: none
|
|
||||||
bin: none
|
|
||||||
Per MPI rank memory allocation (min/avg/max) = 7.272 | 7.272 | 7.272 Mbytes
|
|
||||||
Step Time v_magnorm v_emag Temp TotEng
|
|
||||||
0 0 0.010071723 -0.13298298 0 -0.12034311
|
|
||||||
50 0.01 0.0098643821 -1.3898985 0 -1.3772103
|
|
||||||
100 0.02 0.0096526211 -2.6381677 0 -2.6254222
|
|
||||||
150 0.03 0.0094342235 -3.8784006 0 -3.8656019
|
|
||||||
200 0.04 0.0092074832 -5.111441 0 -5.0986001
|
|
||||||
250 0.05 0.0089713115 -6.3380611 0 -6.3251904
|
|
||||||
300 0.06 0.0087256081 -7.5587787 0 -7.5458894
|
|
||||||
350 0.07 0.0084715548 -8.7738491 0 -8.7609521
|
|
||||||
400 0.08 0.008211486 -9.9833855 0 -9.9704932
|
|
||||||
450 0.09 0.0079483243 -11.18751 0 -11.174637
|
|
||||||
500 0.1 0.0076849713 -12.386462 0 -12.37362
|
|
||||||
550 0.11 0.007424064 -13.580633 0 -13.567832
|
|
||||||
600 0.12 0.0071680699 -14.770519 0 -14.757759
|
|
||||||
650 0.13 0.0069192726 -15.956579 0 -15.943853
|
|
||||||
700 0.14 0.0066793495 -17.139049 0 -17.126343
|
|
||||||
750 0.15 0.0064488038 -18.317803 0 -18.305099
|
|
||||||
800 0.16 0.0062267571 -19.492336 0 -19.479616
|
|
||||||
850 0.17 0.0060112235 -20.661925 0 -20.649176
|
|
||||||
900 0.18 0.0057995251 -21.825931 0 -21.813141
|
|
||||||
950 0.19 0.0055886511 -22.98413 0 -22.971297
|
|
||||||
1000 0.2 0.0053757923 -24.136967 0 -24.124095
|
|
||||||
1050 0.21 0.0051592263 -25.285621 0 -25.272717
|
|
||||||
1100 0.22 0.0049391661 -26.431928 0 -26.419004
|
|
||||||
1150 0.23 0.0047179149 -27.578212 0 -27.565281
|
|
||||||
1200 0.24 0.0044991004 -28.727051 0 -28.714128
|
|
||||||
1250 0.25 0.0042864034 -29.880967 0 -29.868062
|
|
||||||
1300 0.26 0.0040824475 -31.042054 0 -31.029173
|
|
||||||
1350 0.27 0.0038883007 -32.21165 0 -32.198795
|
|
||||||
1400 0.28 0.0037036595 -33.390159 0 -33.377326
|
|
||||||
1450 0.29 0.0035274815 -34.577121 0 -34.564302
|
|
||||||
1500 0.3 0.0033587207 -35.771483 0 -35.758672
|
|
||||||
1550 0.31 0.0031969501 -36.971996 0 -36.95919
|
|
||||||
1600 0.32 0.0030429081 -38.177601 0 -38.164801
|
|
||||||
1650 0.33 0.0028989804 -39.387757 0 -39.374962
|
|
||||||
1700 0.34 0.0027692024 -40.602665 0 -40.589873
|
|
||||||
1750 0.35 0.0026581403 -41.823341 0 -41.81054
|
|
||||||
1800 0.36 0.0025686991 -43.05145 0 -43.038628
|
|
||||||
1850 0.37 0.002500124 -44.288966 0 -44.276111
|
|
||||||
1900 0.38 0.0024477804 -45.537752 0 -45.52486
|
|
||||||
1950 0.39 0.0024050049 -46.799255 0 -46.786336
|
|
||||||
2000 0.4 0.0023657031 -48.074388 0 -48.061466
|
|
||||||
2050 0.41 0.0023260844 -49.363587 0 -49.350695
|
|
||||||
2100 0.42 0.0022848329 -50.666866 0 -50.654039
|
|
||||||
2150 0.43 0.0022419759 -51.983781 0 -51.971055
|
|
||||||
2200 0.44 0.0021972506 -53.31336 0 -53.300764
|
|
||||||
2250 0.45 0.0021488322 -54.654121 0 -54.641676
|
|
||||||
2300 0.46 0.0020929483 -56.004207 0 -55.991918
|
|
||||||
2350 0.47 0.0020244601 -57.361586 0 -57.349442
|
|
||||||
2400 0.48 0.001938225 -58.72428 0 -58.712247
|
|
||||||
2450 0.49 0.0018309419 -60.09064 0 -60.078671
|
|
||||||
2500 0.5 0.0017030436 -61.459658 0 -61.447705
|
|
||||||
2550 0.51 0.0015599449 -62.831213 0 -62.819237
|
|
||||||
2600 0.52 0.0014117554 -64.206088 0 -64.194074
|
|
||||||
2650 0.53 0.0012709942 -65.585701 0 -65.573657
|
|
||||||
2700 0.54 0.0011490452 -66.971565 0 -66.959515
|
|
||||||
2750 0.55 0.001053009 -68.364663 0 -68.352635
|
|
||||||
2800 0.56 0.00098415327 -69.765002 0 -69.753017
|
|
||||||
2850 0.57 0.00093809306 -71.171532 0 -71.159598
|
|
||||||
2900 0.58 0.00090656933 -72.58234 0 -72.570459
|
|
||||||
2950 0.59 0.00088069677 -73.994931 0 -73.983099
|
|
||||||
3000 0.6 0.00085472643 -75.406507 0 -75.39472
|
|
||||||
3050 0.61 0.00082842902 -76.814319 0 -76.802575
|
|
||||||
3100 0.62 0.00080642618 -78.216074 0 -78.204373
|
|
||||||
3150 0.63 0.00079463972 -79.610246 0 -79.598589
|
|
||||||
3200 0.64 0.0007962304 -80.996103 0 -80.984494
|
|
||||||
3250 0.65 0.00080980411 -82.37346 0 -82.361903
|
|
||||||
3300 0.66 0.00083070982 -83.742356 0 -83.730855
|
|
||||||
3350 0.67 0.00085389185 -85.102808 0 -85.091374
|
|
||||||
3400 0.68 0.00087624091 -86.454619 0 -86.443259
|
|
||||||
3450 0.69 0.00089741986 -87.797089 0 -87.785814
|
|
||||||
3500 0.7 0.00091910796 -89.12875 0 -89.117567
|
|
||||||
3550 0.71 0.00094318459 -90.447312 0 -90.436232
|
|
||||||
3600 0.72 0.00096989367 -91.750008 0 -91.739046
|
|
||||||
3650 0.73 0.00099713096 -93.034224 0 -93.023402
|
|
||||||
3700 0.74 0.0010212995 -94.298186 0 -94.287529
|
|
||||||
3750 0.75 0.0010391164 -95.5414 0 -95.530926
|
|
||||||
3800 0.76 0.0010491462 -96.764626 0 -96.754338
|
|
||||||
3850 0.77 0.0010521238 -97.969346 0 -97.95923
|
|
||||||
3900 0.78 0.0010500324 -99.156875 0 -99.146899
|
|
||||||
3950 0.79 0.0010447043 -100.32743 0 -100.31756
|
|
||||||
4000 0.8 0.0010368986 -101.4796 0 -101.46978
|
|
||||||
4050 0.81 0.0010263632 -102.61044 0 -102.60064
|
|
||||||
4100 0.82 0.0010126933 -103.71619 0 -103.70639
|
|
||||||
4150 0.83 0.00099631895 -104.79338 0 -104.78358
|
|
||||||
4200 0.84 0.0009789075 -105.8398 0 -105.82998
|
|
||||||
4250 0.85 0.00096287608 -106.85496 0 -106.84515
|
|
||||||
4300 0.86 0.00095034023 -107.84011 0 -107.83029
|
|
||||||
4350 0.87 0.00094219078 -108.7976 0 -108.78778
|
|
||||||
4400 0.88 0.00093779428 -109.73016 0 -109.72031
|
|
||||||
4450 0.89 0.0009354459 -110.63996 0 -110.63008
|
|
||||||
4500 0.9 0.00093342614 -111.52805 0 -111.51812
|
|
||||||
4550 0.91 0.0009311077 -112.39417 0 -112.38416
|
|
||||||
4600 0.92 0.00092926689 -113.23706 0 -113.22697
|
|
||||||
4650 0.93 0.00092921566 -114.05512 0 -114.04495
|
|
||||||
4700 0.94 0.00093142598 -114.84701 0 -114.83675
|
|
||||||
4750 0.95 0.00093479851 -115.61197 0 -115.60164
|
|
||||||
4800 0.96 0.0009369799 -116.3499 0 -116.33951
|
|
||||||
4850 0.97 0.00093516768 -117.06128 0 -117.05084
|
|
||||||
4900 0.98 0.00092684411 -117.74695 0 -117.73645
|
|
||||||
4950 0.99 0.00091046222 -118.40798 0 -118.39742
|
|
||||||
5000 1 0.00088619957 -119.04554 0 -119.03492
|
|
||||||
Loop time of 128.304 on 1 procs for 5000 steps with 5780 atoms
|
|
||||||
|
|
||||||
Performance: 0.673 ns/day, 35.640 hours/ns, 38.970 timesteps/s
|
|
||||||
99.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
||||||
|
|
||||||
MPI task timing breakdown:
|
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
|
||||||
---------------------------------------------------------------
|
|
||||||
Pair | 24.227 | 24.227 | 24.227 | 0.0 | 18.88
|
|
||||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
||||||
Comm | 0.081048 | 0.081048 | 0.081048 | 0.0 | 0.06
|
|
||||||
Output | 39.796 | 39.796 | 39.796 | 0.0 | 31.02
|
|
||||||
Modify | 64.112 | 64.112 | 64.112 | 0.0 | 49.97
|
|
||||||
Other | | 0.08788 | | | 0.07
|
|
||||||
|
|
||||||
Nlocal: 5780 ave 5780 max 5780 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 1065 ave 1065 max 1065 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 92480 ave 92480 max 92480 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 92480
|
|
||||||
Ave neighs/atom = 16
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
|
||||||
|
|
||||||
Total wall time: 0:02:08
|
|
||||||
|
|
@ -1,212 +0,0 @@
|
||||||
LAMMPS (11 May 2018)
|
|
||||||
# layer sc iron atoms (in the [001] plane) in bismuth oxide
|
|
||||||
|
|
||||||
clear
|
|
||||||
units metal
|
|
||||||
atom_style spin
|
|
||||||
|
|
||||||
dimension 3
|
|
||||||
boundary p p f
|
|
||||||
|
|
||||||
# necessary for the serial algorithm (sametag)
|
|
||||||
atom_modify map array
|
|
||||||
|
|
||||||
lattice sc 3.96
|
|
||||||
Lattice spacing in x,y,z = 3.96 3.96 3.96
|
|
||||||
region box block 0.0 34.0 0.0 34.0 0.0 5.0
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 5780 atoms
|
|
||||||
Time spent = 0.000355959 secs
|
|
||||||
|
|
||||||
# setting mass, mag. moments, and interactions for bfo
|
|
||||||
|
|
||||||
mass 1 1.0
|
|
||||||
|
|
||||||
set group all spin/random 11 2.50
|
|
||||||
5780 settings made for spin/random
|
|
||||||
|
|
||||||
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
|
|
||||||
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
|
|
||||||
pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
|
|
||||||
|
|
||||||
neighbor 0.1 bin
|
|
||||||
neigh_modify every 10 check yes delay 20
|
|
||||||
|
|
||||||
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
|
|
||||||
fix 2 all langevin/spin 0.0 0.1 21
|
|
||||||
fix 3 all nve/spin lattice no
|
|
||||||
|
|
||||||
timestep 0.0002
|
|
||||||
|
|
||||||
compute out_mag all compute/spin
|
|
||||||
compute out_pe all pe
|
|
||||||
compute out_ke all ke
|
|
||||||
compute out_temp all temp
|
|
||||||
|
|
||||||
variable magz equal c_out_mag[3]
|
|
||||||
variable magnorm equal c_out_mag[4]
|
|
||||||
variable emag equal c_out_mag[5]
|
|
||||||
variable tmag equal c_out_mag[6]
|
|
||||||
|
|
||||||
thermo_style custom step time v_magnorm v_emag temp etotal
|
|
||||||
thermo 50
|
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
|
||||||
dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
|
||||||
|
|
||||||
run 5000
|
|
||||||
Neighbor list info ...
|
|
||||||
update every 10 steps, delay 20 steps, check yes
|
|
||||||
max neighbors/atom: 2000, page size: 100000
|
|
||||||
master list distance cutoff = 6.1
|
|
||||||
ghost atom cutoff = 6.1
|
|
||||||
binsize = 3.05, bins = 45 45 7
|
|
||||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
||||||
(1) pair spin/exchange, perpetual
|
|
||||||
attributes: full, newton on
|
|
||||||
pair build: full/bin/atomonly
|
|
||||||
stencil: full/bin/3d
|
|
||||||
bin: standard
|
|
||||||
(2) pair spin/magelec, perpetual, copy from (1)
|
|
||||||
attributes: full, newton on
|
|
||||||
pair build: copy
|
|
||||||
stencil: none
|
|
||||||
bin: none
|
|
||||||
Per MPI rank memory allocation (min/avg/max) = 6.862 | 6.862 | 6.862 Mbytes
|
|
||||||
Step Time v_magnorm v_emag Temp TotEng
|
|
||||||
0 0 0.010071723 -0.13298298 0 -0.12034311
|
|
||||||
50 0.01 0.0098643821 -1.3898985 0 -1.3772103
|
|
||||||
100 0.02 0.009652621 -2.6381677 0 -2.6254222
|
|
||||||
150 0.03 0.0094342234 -3.8784007 0 -3.8656019
|
|
||||||
200 0.04 0.009207483 -5.1114411 0 -5.0986001
|
|
||||||
250 0.05 0.0089713114 -6.3380611 0 -6.3251904
|
|
||||||
300 0.06 0.0087256079 -7.5587787 0 -7.5458894
|
|
||||||
350 0.07 0.0084715546 -8.7738491 0 -8.7609521
|
|
||||||
400 0.08 0.0082114858 -9.9833855 0 -9.9704932
|
|
||||||
450 0.09 0.0079483242 -11.18751 0 -11.174637
|
|
||||||
500 0.1 0.0076849711 -12.386462 0 -12.37362
|
|
||||||
550 0.11 0.0074240638 -13.580633 0 -13.567832
|
|
||||||
600 0.12 0.0071680697 -14.770519 0 -14.757759
|
|
||||||
650 0.13 0.0069192724 -15.956579 0 -15.943853
|
|
||||||
700 0.14 0.0066793493 -17.139049 0 -17.126343
|
|
||||||
750 0.15 0.0064488035 -18.317803 0 -18.305099
|
|
||||||
800 0.16 0.0062267569 -19.492336 0 -19.479616
|
|
||||||
850 0.17 0.0060112233 -20.661925 0 -20.649176
|
|
||||||
900 0.18 0.005799525 -21.825931 0 -21.813141
|
|
||||||
950 0.19 0.0055886511 -22.98413 0 -22.971297
|
|
||||||
1000 0.2 0.0053757923 -24.136967 0 -24.124095
|
|
||||||
1050 0.21 0.0051592265 -25.285621 0 -25.272717
|
|
||||||
1100 0.22 0.0049391664 -26.431928 0 -26.419004
|
|
||||||
1150 0.23 0.0047179153 -27.578212 0 -27.565281
|
|
||||||
1200 0.24 0.0044991009 -28.727051 0 -28.714128
|
|
||||||
1250 0.25 0.0042864039 -29.880967 0 -29.868062
|
|
||||||
1300 0.26 0.004082448 -31.042054 0 -31.029174
|
|
||||||
1350 0.27 0.0038883012 -32.21165 0 -32.198795
|
|
||||||
1400 0.28 0.0037036599 -33.390159 0 -33.377326
|
|
||||||
1450 0.29 0.0035274817 -34.577121 0 -34.564302
|
|
||||||
1500 0.3 0.0033587208 -35.771483 0 -35.758672
|
|
||||||
1550 0.31 0.0031969501 -36.971996 0 -36.95919
|
|
||||||
1600 0.32 0.0030429079 -38.177601 0 -38.164801
|
|
||||||
1650 0.33 0.0028989801 -39.387757 0 -39.374962
|
|
||||||
1700 0.34 0.0027692022 -40.602666 0 -40.589873
|
|
||||||
1750 0.35 0.0026581401 -41.823341 0 -41.81054
|
|
||||||
1800 0.36 0.002568699 -43.05145 0 -43.038628
|
|
||||||
1850 0.37 0.0025001242 -44.288966 0 -44.276111
|
|
||||||
1900 0.38 0.0024477808 -45.537752 0 -45.52486
|
|
||||||
1950 0.39 0.0024050056 -46.799255 0 -46.786336
|
|
||||||
2000 0.4 0.002365704 -48.074388 0 -48.061466
|
|
||||||
2050 0.41 0.0023260854 -49.363587 0 -49.350695
|
|
||||||
2100 0.42 0.002284834 -50.666866 0 -50.654039
|
|
||||||
2150 0.43 0.0022419771 -51.983781 0 -51.971055
|
|
||||||
2200 0.44 0.0021972518 -53.31336 0 -53.300764
|
|
||||||
2250 0.45 0.0021488333 -54.654121 0 -54.641676
|
|
||||||
2300 0.46 0.0020929494 -56.004207 0 -55.991918
|
|
||||||
2350 0.47 0.0020244612 -57.361586 0 -57.349441
|
|
||||||
2400 0.48 0.0019382262 -58.72428 0 -58.712247
|
|
||||||
2450 0.49 0.001830943 -60.090639 0 -60.078671
|
|
||||||
2500 0.5 0.0017030446 -61.459658 0 -61.447704
|
|
||||||
2550 0.51 0.0015599459 -62.831213 0 -62.819237
|
|
||||||
2600 0.52 0.0014117562 -64.206088 0 -64.194074
|
|
||||||
2650 0.53 0.001270995 -65.5857 0 -65.573657
|
|
||||||
2700 0.54 0.001149046 -66.971565 0 -66.959515
|
|
||||||
2750 0.55 0.0010530098 -68.364663 0 -68.352635
|
|
||||||
2800 0.56 0.00098415418 -69.765002 0 -69.753017
|
|
||||||
2850 0.57 0.00093809402 -71.171532 0 -71.159598
|
|
||||||
2900 0.58 0.00090657031 -72.58234 0 -72.570459
|
|
||||||
2950 0.59 0.00088069773 -73.994931 0 -73.983099
|
|
||||||
3000 0.6 0.00085472731 -75.406507 0 -75.39472
|
|
||||||
3050 0.61 0.00082842975 -76.814319 0 -76.802575
|
|
||||||
3100 0.62 0.00080642669 -78.216074 0 -78.204373
|
|
||||||
3150 0.63 0.00079464 -79.610246 0 -79.59859
|
|
||||||
3200 0.64 0.00079623049 -80.996103 0 -80.984494
|
|
||||||
3250 0.65 0.00080980416 -82.373461 0 -82.361903
|
|
||||||
3300 0.66 0.00083070997 -83.742356 0 -83.730856
|
|
||||||
3350 0.67 0.00085389223 -85.102809 0 -85.091374
|
|
||||||
3400 0.68 0.00087624159 -86.454619 0 -86.44326
|
|
||||||
3450 0.69 0.00089742086 -87.79709 0 -87.785815
|
|
||||||
3500 0.7 0.00091910931 -89.12875 0 -89.117568
|
|
||||||
3550 0.71 0.00094318635 -90.447312 0 -90.436233
|
|
||||||
3600 0.72 0.00096989594 -91.750008 0 -91.739047
|
|
||||||
3650 0.73 0.00099713386 -93.034224 0 -93.023403
|
|
||||||
3700 0.74 0.0010213031 -94.298186 0 -94.287529
|
|
||||||
3750 0.75 0.0010391209 -95.541401 0 -95.530926
|
|
||||||
3800 0.76 0.0010491514 -96.764626 0 -96.754339
|
|
||||||
3850 0.77 0.0010521296 -97.969347 0 -97.959231
|
|
||||||
3900 0.78 0.0010500386 -99.156876 0 -99.146899
|
|
||||||
3950 0.79 0.0010447106 -100.32743 0 -100.31756
|
|
||||||
4000 0.8 0.0010369046 -101.4796 0 -101.46978
|
|
||||||
4050 0.81 0.0010263688 -102.61044 0 -102.60064
|
|
||||||
4100 0.82 0.0010126985 -103.71619 0 -103.70639
|
|
||||||
4150 0.83 0.00099632366 -104.79338 0 -104.78358
|
|
||||||
4200 0.84 0.00097891183 -105.8398 0 -105.82998
|
|
||||||
4250 0.85 0.00096288003 -106.85496 0 -106.84515
|
|
||||||
4300 0.86 0.00095034371 -107.84011 0 -107.83029
|
|
||||||
4350 0.87 0.00094219371 -108.7976 0 -108.78778
|
|
||||||
4400 0.88 0.00093779663 -109.73016 0 -109.72031
|
|
||||||
4450 0.89 0.00093544766 -110.63996 0 -110.63008
|
|
||||||
4500 0.9 0.00093342739 -111.52805 0 -111.51812
|
|
||||||
4550 0.91 0.00093110855 -112.39417 0 -112.38416
|
|
||||||
4600 0.92 0.00092926746 -113.23706 0 -113.22697
|
|
||||||
4650 0.93 0.00092921608 -114.05512 0 -114.04495
|
|
||||||
4700 0.94 0.0009314263 -114.84701 0 -114.83675
|
|
||||||
4750 0.95 0.0009347987 -115.61197 0 -115.60164
|
|
||||||
4800 0.96 0.00093697985 -116.3499 0 -116.33951
|
|
||||||
4850 0.97 0.00093516726 -117.06128 0 -117.05084
|
|
||||||
4900 0.98 0.00092684316 -117.74695 0 -117.73645
|
|
||||||
4950 0.99 0.00091046061 -118.40798 0 -118.39742
|
|
||||||
5000 1 0.00088619727 -119.04554 0 -119.03492
|
|
||||||
Loop time of 37.142 on 4 procs for 5000 steps with 5780 atoms
|
|
||||||
|
|
||||||
Performance: 2.326 ns/day, 10.317 hours/ns, 134.619 timesteps/s
|
|
||||||
98.7% CPU use with 4 MPI tasks x no OpenMP threads
|
|
||||||
|
|
||||||
MPI task timing breakdown:
|
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
|
||||||
---------------------------------------------------------------
|
|
||||||
Pair | 6.2804 | 6.3487 | 6.4569 | 2.7 | 17.09
|
|
||||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
||||||
Comm | 0.15385 | 0.27957 | 0.36215 | 14.6 | 0.75
|
|
||||||
Output | 10.573 | 10.784 | 10.994 | 4.8 | 29.03
|
|
||||||
Modify | 19.48 | 19.707 | 19.925 | 3.7 | 53.06
|
|
||||||
Other | | 0.02255 | | | 0.06
|
|
||||||
|
|
||||||
Nlocal: 1445 ave 1445 max 1445 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 555 ave 555 max 555 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 23120 ave 23120 max 23120 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 92480
|
|
||||||
Ave neighs/atom = 16
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
|
||||||
|
|
||||||
Total wall time: 0:00:37
|
|
||||||
|
|
@ -0,0 +1,167 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# layer sc iron atoms (in the [001] plane) in bismuth oxide
|
||||||
|
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
dimension 3
|
||||||
|
boundary p p f
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice sc 3.96
|
||||||
|
Lattice spacing in x,y,z = 3.96 3.96 3.96
|
||||||
|
region box block 0.0 34.0 0.0 34.0 0.0 5.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 5780 atoms
|
||||||
|
create_atoms CPU = 0.00226784 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bfo
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
set group all spin/random 11 2.50
|
||||||
|
5780 settings made for spin/random
|
||||||
|
|
||||||
|
#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
|
||||||
|
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
|
||||||
|
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
|
||||||
|
pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
|
||||||
|
pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
|
||||||
|
fix 2 all langevin/spin 0.0 0.1 21
|
||||||
|
fix 3 all nve/spin lattice frozen
|
||||||
|
|
||||||
|
timestep 0.0002
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
#thermo_style custom step time v_magnorm v_emag temp etotal
|
||||||
|
thermo_style custom step time v_magnorm pe ke v_emag temp etotal
|
||||||
|
thermo 10
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
|
run 500
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 10 steps, delay 20 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6.1
|
||||||
|
ghost atom cutoff = 6.1
|
||||||
|
binsize = 3.05, bins = 45 45 7
|
||||||
|
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||||
|
(1) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(2) pair spin/magelec, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(3) pair spin/dmi, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes
|
||||||
|
Step Time v_magnorm PotEng KinEng v_emag Temp TotEng
|
||||||
|
0 0 0.010071723 -0.059343109 0 -0.13132609 0 -0.059343109
|
||||||
|
10 0.002 0.01003044 -0.18537022 0 -0.38338861 0 -0.18537022
|
||||||
|
20 0.004 0.0099890716 -0.31121926 0 -0.63509581 0 -0.31121926
|
||||||
|
30 0.006 0.0099475919 -0.43689013 0 -0.88644739 0 -0.43689013
|
||||||
|
40 0.008 0.0099059782 -0.5623833 0 -1.1374442 0 -0.5623833
|
||||||
|
50 0.01 0.0098642085 -0.68769978 0 -1.388088 0 -0.68769978
|
||||||
|
60 0.012 0.0098222618 -0.81284106 0 -1.6383818 0 -0.81284106
|
||||||
|
70 0.014 0.0097801186 -0.93780907 0 -1.8883294 0 -0.93780907
|
||||||
|
80 0.016 0.0097377603 -1.0626062 0 -2.1379352 0 -1.0626062
|
||||||
|
90 0.018 0.0096951693 -1.187235 0 -2.3872045 0 -1.187235
|
||||||
|
100 0.02 0.0096523288 -1.3116986 0 -2.6361432 0 -1.3116986
|
||||||
|
110 0.022 0.0096092227 -1.4360002 0 -2.8847577 0 -1.4360002
|
||||||
|
120 0.024 0.009565836 -1.5601431 0 -3.1330547 0 -1.5601431
|
||||||
|
130 0.026 0.0095221542 -1.6841309 0 -3.3810411 0 -1.6841309
|
||||||
|
140 0.028 0.0094781635 -1.8079673 0 -3.6287241 0 -1.8079673
|
||||||
|
150 0.03 0.0094338509 -1.9316557 0 -3.8761109 0 -1.9316557
|
||||||
|
160 0.032 0.0093892044 -2.0551997 0 -4.1232085 0 -2.0551997
|
||||||
|
170 0.034 0.0093442126 -2.178603 0 -4.370024 0 -2.178603
|
||||||
|
180 0.036 0.0092988654 -2.3018687 0 -4.6165639 0 -2.3018687
|
||||||
|
190 0.038 0.0092531537 -2.4250002 0 -4.8628348 0 -2.4250002
|
||||||
|
200 0.04 0.0092070698 -2.5480003 0 -5.1088426 0 -2.5480003
|
||||||
|
210 0.042 0.0091606073 -2.670872 0 -5.3545929 0 -2.670872
|
||||||
|
220 0.044 0.0091137617 -2.7936178 0 -5.6000909 0 -2.7936178
|
||||||
|
230 0.046 0.0090665298 -2.9162399 0 -5.8453412 0 -2.9162399
|
||||||
|
240 0.048 0.0090189108 -3.0387405 0 -6.0903478 0 -3.0387405
|
||||||
|
250 0.05 0.0089709056 -3.1611214 0 -6.3351146 0 -3.1611214
|
||||||
|
260 0.052 0.0089225173 -3.2833841 0 -6.5796445 0 -3.2833841
|
||||||
|
270 0.054 0.0088737511 -3.4055299 0 -6.8239403 0 -3.4055299
|
||||||
|
280 0.056 0.0088246147 -3.52756 0 -7.0680043 0 -3.52756
|
||||||
|
290 0.058 0.0087751176 -3.6494754 0 -7.3118383 0 -3.6494754
|
||||||
|
300 0.06 0.008725272 -3.7712768 0 -7.5554438 0 -3.7712768
|
||||||
|
310 0.062 0.0086750916 -3.8929648 0 -7.7988222 0 -3.8929648
|
||||||
|
320 0.064 0.0086245927 -4.0145399 0 -8.0419744 0 -4.0145399
|
||||||
|
330 0.066 0.0085737928 -4.1360026 0 -8.2849013 0 -4.1360026
|
||||||
|
340 0.068 0.0085227116 -4.2573532 0 -8.5276035 0 -4.2573532
|
||||||
|
350 0.07 0.0084713698 -4.378592 0 -8.7700818 0 -4.378592
|
||||||
|
360 0.072 0.0084197895 -4.4997194 0 -9.0123367 0 -4.4997194
|
||||||
|
370 0.074 0.0083679936 -4.6207358 0 -9.2543688 0 -4.6207358
|
||||||
|
380 0.076 0.0083160058 -4.7416414 0 -9.496179 0 -4.7416414
|
||||||
|
390 0.078 0.0082638503 -4.8624367 0 -9.7377681 0 -4.8624367
|
||||||
|
400 0.08 0.0082115512 -4.9831222 0 -9.9791371 0 -4.9831222
|
||||||
|
410 0.082 0.0081591329 -5.1036986 0 -10.220287 0 -5.1036986
|
||||||
|
420 0.084 0.0081066195 -5.2241665 0 -10.46122 0 -5.2241665
|
||||||
|
430 0.086 0.0080540347 -5.3445267 0 -10.701936 0 -5.3445267
|
||||||
|
440 0.088 0.008001402 -5.4647802 0 -10.942439 0 -5.4647802
|
||||||
|
450 0.09 0.0079487439 -5.5849281 0 -11.18273 0 -5.5849281
|
||||||
|
460 0.092 0.0078960829 -5.7049716 0 -11.422811 0 -5.7049716
|
||||||
|
470 0.094 0.0078434404 -5.824912 0 -11.662686 0 -5.824912
|
||||||
|
480 0.096 0.0077908378 -5.9447508 0 -11.902357 0 -5.9447508
|
||||||
|
490 0.098 0.0077382955 -6.0644896 0 -12.141828 0 -6.0644896
|
||||||
|
500 0.1 0.0076858338 -6.1841301 0 -12.381101 0 -6.1841301
|
||||||
|
Loop time of 13.543 on 1 procs for 500 steps with 5780 atoms
|
||||||
|
|
||||||
|
Performance: 0.638 ns/day, 37.619 hours/ns, 36.919 timesteps/s
|
||||||
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 3.8138 | 3.8138 | 3.8138 | 0.0 | 28.16
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.011875 | 0.011875 | 0.011875 | 0.0 | 0.09
|
||||||
|
Output | 0.049726 | 0.049726 | 0.049726 | 0.0 | 0.37
|
||||||
|
Modify | 9.655 | 9.655 | 9.655 | 0.0 | 71.29
|
||||||
|
Other | | 0.01262 | | | 0.09
|
||||||
|
|
||||||
|
Nlocal: 5780 ave 5780 max 5780 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1065 ave 1065 max 1065 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 92480 ave 92480 max 92480 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 92480
|
||||||
|
Ave neighs/atom = 16
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:13
|
||||||
|
|
@ -0,0 +1,167 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# layer sc iron atoms (in the [001] plane) in bismuth oxide
|
||||||
|
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
dimension 3
|
||||||
|
boundary p p f
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice sc 3.96
|
||||||
|
Lattice spacing in x,y,z = 3.96 3.96 3.96
|
||||||
|
region box block 0.0 34.0 0.0 34.0 0.0 5.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 5780 atoms
|
||||||
|
create_atoms CPU = 0.00149798 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bfo
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
set group all spin/random 11 2.50
|
||||||
|
5780 settings made for spin/random
|
||||||
|
|
||||||
|
#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
|
||||||
|
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
|
||||||
|
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
|
||||||
|
pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
|
||||||
|
pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
|
||||||
|
fix 2 all langevin/spin 0.0 0.1 21
|
||||||
|
fix 3 all nve/spin lattice frozen
|
||||||
|
|
||||||
|
timestep 0.0002
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
#thermo_style custom step time v_magnorm v_emag temp etotal
|
||||||
|
thermo_style custom step time v_magnorm pe ke v_emag temp etotal
|
||||||
|
thermo 10
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
|
run 500
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 10 steps, delay 20 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6.1
|
||||||
|
ghost atom cutoff = 6.1
|
||||||
|
binsize = 3.05, bins = 45 45 7
|
||||||
|
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||||
|
(1) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(2) pair spin/magelec, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(3) pair spin/dmi, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.744 | 7.744 Mbytes
|
||||||
|
Step Time v_magnorm PotEng KinEng v_emag Temp TotEng
|
||||||
|
0 0 0.010071723 -0.11868622 0 -0.12966919 0 -0.11868622
|
||||||
|
10 0.002 0.010030399 -0.37068593 0 -0.38171598 0 -0.37068593
|
||||||
|
20 0.004 0.0099889925 -0.6223216 0 -0.6334048 0 -0.6223216
|
||||||
|
30 0.006 0.0099474775 -0.87359359 0 -0.8847354 0 -0.87359359
|
||||||
|
40 0.008 0.0099058307 -1.1245034 0 -1.1357086 0 -1.1245034
|
||||||
|
50 0.01 0.0098640297 -1.3750538 0 -1.3863265 0 -1.3750538
|
||||||
|
60 0.012 0.0098220535 -1.6252482 0 -1.6365919 0 -1.6252482
|
||||||
|
70 0.014 0.0097798823 -1.8750914 0 -1.8865086 0 -1.8750914
|
||||||
|
80 0.016 0.0097374973 -2.1245886 0 -2.1360814 0 -2.1245886
|
||||||
|
90 0.018 0.0096948808 -2.3737458 0 -2.3853155 0 -2.3737458
|
||||||
|
100 0.02 0.0096520159 -2.6225698 0 -2.6342168 0 -2.6225698
|
||||||
|
110 0.022 0.0096088866 -2.8710677 0 -2.8827919 0 -2.8710677
|
||||||
|
120 0.024 0.0095654776 -3.1192469 0 -3.1310475 0 -3.1192469
|
||||||
|
130 0.026 0.0095217746 -3.367115 0 -3.3789906 0 -3.367115
|
||||||
|
140 0.028 0.0094777638 -3.61468 0 -3.6266285 0 -3.61468
|
||||||
|
150 0.03 0.0094334323 -3.8619496 0 -3.8739683 0 -3.8619496
|
||||||
|
160 0.032 0.0093887679 -4.1089316 0 -4.1210173 0 -4.1089316
|
||||||
|
170 0.034 0.0093437596 -4.3556335 0 -4.3677824 0 -4.3556335
|
||||||
|
180 0.036 0.0092983972 -4.6020625 0 -4.6142704 0 -4.6020625
|
||||||
|
190 0.038 0.0092526717 -4.8482255 0 -4.8604877 0 -4.8482255
|
||||||
|
200 0.04 0.0092065755 -5.0941291 0 -5.1064403 0 -5.0941291
|
||||||
|
210 0.042 0.0091601024 -5.3397792 0 -5.3521339 0 -5.3397792
|
||||||
|
220 0.044 0.0091132478 -5.5851813 0 -5.5975736 0 -5.5851813
|
||||||
|
230 0.046 0.0090660089 -5.8303404 0 -5.842764 0 -5.8303404
|
||||||
|
240 0.048 0.0090183847 -6.0752609 0 -6.0877092 0 -6.0752609
|
||||||
|
250 0.05 0.0089703764 -6.3199467 0 -6.3324129 0 -6.3199467
|
||||||
|
260 0.052 0.0089219873 -6.5644011 0 -6.5768782 0 -6.5644011
|
||||||
|
270 0.054 0.0088732228 -6.808627 0 -6.8211078 0 -6.808627
|
||||||
|
280 0.056 0.0088240906 -7.0526266 0 -7.0651038 0 -7.0526266
|
||||||
|
290 0.058 0.0087746006 -7.296402 0 -7.3088682 0 -7.296402
|
||||||
|
300 0.06 0.0087247648 -7.5399545 0 -7.5524024 0 -7.5399545
|
||||||
|
310 0.062 0.0086745976 -7.7832854 0 -7.7957077 0 -7.7832854
|
||||||
|
320 0.064 0.0086241149 -8.0263956 0 -8.038785 0 -8.0263956
|
||||||
|
330 0.066 0.008573335 -8.2692858 0 -8.281635 0 -8.2692858
|
||||||
|
340 0.068 0.0085222772 -8.5119564 0 -8.5242586 0 -8.5119564
|
||||||
|
350 0.07 0.0084709627 -8.7544078 0 -8.7666562 0 -8.7544078
|
||||||
|
360 0.072 0.0084194136 -8.9966403 0 -9.0088285 0 -8.9966403
|
||||||
|
370 0.074 0.008367653 -9.2386543 0 -9.2507761 0 -9.2386543
|
||||||
|
380 0.076 0.0083157046 -9.4804501 0 -9.4924997 0 -9.4804501
|
||||||
|
390 0.078 0.0082635925 -9.7220281 0 -9.7340001 0 -9.7220281
|
||||||
|
400 0.08 0.0082113412 -9.9633888 0 -9.9752784 0 -9.9633888
|
||||||
|
410 0.082 0.0081589747 -10.204533 0 -10.216336 0 -10.204533
|
||||||
|
420 0.084 0.0081065173 -10.445462 0 -10.457173 0 -10.445462
|
||||||
|
430 0.086 0.0080539925 -10.686176 0 -10.697793 0 -10.686176
|
||||||
|
440 0.088 0.0080014235 -10.926676 0 -10.938197 0 -10.926676
|
||||||
|
450 0.09 0.0079488329 -11.166966 0 -11.178387 0 -11.166966
|
||||||
|
460 0.092 0.0078962427 -11.407045 0 -11.418366 0 -11.407045
|
||||||
|
470 0.094 0.0078436743 -11.646917 0 -11.658136 0 -11.646917
|
||||||
|
480 0.096 0.0077911486 -11.886583 0 -11.8977 0 -11.886583
|
||||||
|
490 0.098 0.007738686 -12.126047 0 -12.137063 0 -12.126047
|
||||||
|
500 0.1 0.0076863062 -12.365311 0 -12.376226 0 -12.365311
|
||||||
|
Loop time of 3.94852 on 4 procs for 500 steps with 5780 atoms
|
||||||
|
|
||||||
|
Performance: 2.188 ns/day, 10.968 hours/ns, 126.630 timesteps/s
|
||||||
|
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.97416 | 0.98668 | 1.0022 | 1.0 | 24.99
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.032618 | 0.04948 | 0.062614 | 5.0 | 1.25
|
||||||
|
Output | 0.014166 | 0.014229 | 0.014374 | 0.1 | 0.36
|
||||||
|
Modify | 2.8947 | 2.8957 | 2.8965 | 0.0 | 73.34
|
||||||
|
Other | | 0.002385 | | | 0.06
|
||||||
|
|
||||||
|
Nlocal: 1445 ave 1445 max 1445 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 555 ave 555 max 555 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 23120 ave 23120 max 23120 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 92480
|
||||||
|
Ave neighs/atom = 16
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:03
|
||||||
|
|
@ -57,7 +57,7 @@ variable tmag equal c_out_mag[6]
|
||||||
thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
|
thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
|
||||||
thermo 50
|
thermo 50
|
||||||
|
|
||||||
#compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
# compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
# dump 1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
run 1000
|
run 1000
|
||||||
|
|
|
||||||
|
|
@ -1,142 +0,0 @@
|
||||||
LAMMPS (11 May 2018)
|
|
||||||
# fcc cobalt in a 3d periodic box
|
|
||||||
|
|
||||||
clear
|
|
||||||
units metal
|
|
||||||
atom_style spin
|
|
||||||
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
# necessary for the serial algorithm (sametag)
|
|
||||||
atom_modify map array
|
|
||||||
|
|
||||||
lattice fcc 3.54
|
|
||||||
Lattice spacing in x,y,z = 3.54 3.54 3.54
|
|
||||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 500 atoms
|
|
||||||
Time spent = 0.000651121 secs
|
|
||||||
|
|
||||||
# setting mass, mag. moments, and interactions for fcc cobalt
|
|
||||||
|
|
||||||
mass 1 58.93
|
|
||||||
|
|
||||||
#set group all spin/random 31 1.72
|
|
||||||
set group all spin 1.72 0.0 0.0 1.0
|
|
||||||
500 settings made for spin
|
|
||||||
velocity all create 100 4928459 rot yes dist gaussian
|
|
||||||
|
|
||||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
|
||||||
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
|
||||||
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
|
|
||||||
|
|
||||||
neighbor 0.1 bin
|
|
||||||
neigh_modify every 10 check yes delay 20
|
|
||||||
|
|
||||||
fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
|
|
||||||
fix_modify 1 energy yes
|
|
||||||
|
|
||||||
fix 2 all langevin/spin 0.0 0.0 21
|
|
||||||
|
|
||||||
fix 3 all nve/spin lattice yes
|
|
||||||
timestep 0.0001
|
|
||||||
|
|
||||||
# compute and output options
|
|
||||||
|
|
||||||
compute out_mag all compute/spin
|
|
||||||
compute out_pe all pe
|
|
||||||
compute out_ke all ke
|
|
||||||
compute out_temp all temp
|
|
||||||
|
|
||||||
thermo_style custom f_1
|
|
||||||
|
|
||||||
variable magx equal c_out_mag[1]
|
|
||||||
variable magy equal c_out_mag[2]
|
|
||||||
variable magz equal c_out_mag[3]
|
|
||||||
variable magnorm equal c_out_mag[4]
|
|
||||||
variable emag equal c_out_mag[5]
|
|
||||||
variable tmag equal c_out_mag[6]
|
|
||||||
|
|
||||||
thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
|
|
||||||
thermo 50
|
|
||||||
|
|
||||||
#compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
|
||||||
#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
|
||||||
|
|
||||||
run 1000
|
|
||||||
Neighbor list info ...
|
|
||||||
update every 10 steps, delay 20 steps, check yes
|
|
||||||
max neighbors/atom: 2000, page size: 100000
|
|
||||||
master list distance cutoff = 6.59954
|
|
||||||
ghost atom cutoff = 6.59954
|
|
||||||
binsize = 3.29977, bins = 6 6 6
|
|
||||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
||||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
|
||||||
attributes: half, newton on
|
|
||||||
pair build: halffull/newton
|
|
||||||
stencil: none
|
|
||||||
bin: none
|
|
||||||
(2) pair spin/exchange, perpetual
|
|
||||||
attributes: full, newton on
|
|
||||||
pair build: full/bin/atomonly
|
|
||||||
stencil: full/bin/3d
|
|
||||||
bin: standard
|
|
||||||
Per MPI rank memory allocation (min/avg/max) = 5.218 | 5.218 | 5.218 Mbytes
|
|
||||||
Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
|
|
||||||
0 0 0.049785486 0 0 1 -187.94116 100.00543 -2372.4636
|
|
||||||
50 0.005 0.049785486 0 0 1 -187.94112 95.094679 -2372.4636
|
|
||||||
100 0.01 0.049785486 0 0 1 -187.94071 81.578321 -2372.4636
|
|
||||||
150 0.015 0.049785486 0 0 1 -187.93912 62.802727 -2372.4636
|
|
||||||
200 0.02 0.049785486 0 0 1 -187.93551 43.35108 -2372.4636
|
|
||||||
250 0.025 0.049785486 0 0 1 -187.92942 27.749821 -2372.4636
|
|
||||||
300 0.03 0.049785486 0 0 1 -187.92118 19.149389 -2372.4636
|
|
||||||
350 0.035 0.049785486 0 0 1 -187.91199 18.453387 -2372.4636
|
|
||||||
400 0.04 0.049785486 0 0 1 -187.90364 24.249423 -2372.4636
|
|
||||||
450 0.045 0.049785486 0 0 1 -187.89806 33.548008 -2372.4636
|
|
||||||
500 0.05 0.049785486 0 0 1 -187.89668 42.973172 -2372.4636
|
|
||||||
550 0.055 0.049785486 0 0 1 -187.9 49.902539 -2372.4636
|
|
||||||
600 0.06 0.049785486 0 0 1 -187.90735 53.166772 -2372.4636
|
|
||||||
650 0.065 0.049785486 0 0 1 -187.91706 53.153416 -2372.4636
|
|
||||||
700 0.07 0.049785486 0 0 1 -187.92692 51.377187 -2372.4636
|
|
||||||
750 0.075 0.049785486 0 0 1 -187.9348 49.725449 -2372.4636
|
|
||||||
800 0.08 0.049785486 0 0 1 -187.93921 49.663576 -2372.4636
|
|
||||||
850 0.085 0.049785486 0 0 1 -187.93974 51.681567 -2372.4636
|
|
||||||
900 0.09 0.049785486 0 0 1 -187.937 55.166554 -2372.4636
|
|
||||||
950 0.095 0.049785486 0 0 1 -187.93239 58.718232 -2372.4636
|
|
||||||
1000 0.1 0.049785486 0 0 1 -187.92755 60.75567 -2372.4636
|
|
||||||
Loop time of 4.1303 on 1 procs for 1000 steps with 500 atoms
|
|
||||||
|
|
||||||
Performance: 2.092 ns/day, 11.473 hours/ns, 242.113 timesteps/s
|
|
||||||
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
|
||||||
|
|
||||||
MPI task timing breakdown:
|
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
|
||||||
---------------------------------------------------------------
|
|
||||||
Pair | 2.142 | 2.142 | 2.142 | 0.0 | 51.86
|
|
||||||
Neigh | 0.0094573 | 0.0094573 | 0.0094573 | 0.0 | 0.23
|
|
||||||
Comm | 0.023293 | 0.023293 | 0.023293 | 0.0 | 0.56
|
|
||||||
Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01
|
|
||||||
Modify | 1.9488 | 1.9488 | 1.9488 | 0.0 | 47.18
|
|
||||||
Other | | 0.006488 | | | 0.16
|
|
||||||
|
|
||||||
Nlocal: 500 ave 500 max 500 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 1956 ave 1956 max 1956 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 24065 ave 24065 max 24065 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 48130 ave 48130 max 48130 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 48130
|
|
||||||
Ave neighs/atom = 96.26
|
|
||||||
Neighbor list builds = 6
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
|
||||||
|
|
||||||
Total wall time: 0:00:04
|
|
||||||
|
|
@ -1,142 +0,0 @@
|
||||||
LAMMPS (11 May 2018)
|
|
||||||
# fcc cobalt in a 3d periodic box
|
|
||||||
|
|
||||||
clear
|
|
||||||
units metal
|
|
||||||
atom_style spin
|
|
||||||
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
# necessary for the serial algorithm (sametag)
|
|
||||||
atom_modify map array
|
|
||||||
|
|
||||||
lattice fcc 3.54
|
|
||||||
Lattice spacing in x,y,z = 3.54 3.54 3.54
|
|
||||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 500 atoms
|
|
||||||
Time spent = 0.000240088 secs
|
|
||||||
|
|
||||||
# setting mass, mag. moments, and interactions for fcc cobalt
|
|
||||||
|
|
||||||
mass 1 58.93
|
|
||||||
|
|
||||||
#set group all spin/random 31 1.72
|
|
||||||
set group all spin 1.72 0.0 0.0 1.0
|
|
||||||
500 settings made for spin
|
|
||||||
velocity all create 100 4928459 rot yes dist gaussian
|
|
||||||
|
|
||||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
|
||||||
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
|
||||||
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
|
|
||||||
|
|
||||||
neighbor 0.1 bin
|
|
||||||
neigh_modify every 10 check yes delay 20
|
|
||||||
|
|
||||||
fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
|
|
||||||
fix_modify 1 energy yes
|
|
||||||
|
|
||||||
fix 2 all langevin/spin 0.0 0.0 21
|
|
||||||
|
|
||||||
fix 3 all nve/spin lattice yes
|
|
||||||
timestep 0.0001
|
|
||||||
|
|
||||||
# compute and output options
|
|
||||||
|
|
||||||
compute out_mag all compute/spin
|
|
||||||
compute out_pe all pe
|
|
||||||
compute out_ke all ke
|
|
||||||
compute out_temp all temp
|
|
||||||
|
|
||||||
thermo_style custom f_1
|
|
||||||
|
|
||||||
variable magx equal c_out_mag[1]
|
|
||||||
variable magy equal c_out_mag[2]
|
|
||||||
variable magz equal c_out_mag[3]
|
|
||||||
variable magnorm equal c_out_mag[4]
|
|
||||||
variable emag equal c_out_mag[5]
|
|
||||||
variable tmag equal c_out_mag[6]
|
|
||||||
|
|
||||||
thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
|
|
||||||
thermo 50
|
|
||||||
|
|
||||||
#compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
|
||||||
#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
|
||||||
|
|
||||||
run 1000
|
|
||||||
Neighbor list info ...
|
|
||||||
update every 10 steps, delay 20 steps, check yes
|
|
||||||
max neighbors/atom: 2000, page size: 100000
|
|
||||||
master list distance cutoff = 6.59954
|
|
||||||
ghost atom cutoff = 6.59954
|
|
||||||
binsize = 3.29977, bins = 6 6 6
|
|
||||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
||||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
|
||||||
attributes: half, newton on
|
|
||||||
pair build: halffull/newton
|
|
||||||
stencil: none
|
|
||||||
bin: none
|
|
||||||
(2) pair spin/exchange, perpetual
|
|
||||||
attributes: full, newton on
|
|
||||||
pair build: full/bin/atomonly
|
|
||||||
stencil: full/bin/3d
|
|
||||||
bin: standard
|
|
||||||
Per MPI rank memory allocation (min/avg/max) = 5.163 | 5.163 | 5.163 Mbytes
|
|
||||||
Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
|
|
||||||
0 0 0.049785486 0 0 1 -187.94116 100.00543 -2372.4636
|
|
||||||
50 0.005 0.049785486 0 0 1 -187.94101 95.174807 -2372.4636
|
|
||||||
100 0.01 0.049785486 0 0 1 -187.94029 81.854304 -2372.4636
|
|
||||||
150 0.015 0.049785486 0 0 1 -187.93834 63.270938 -2372.4636
|
|
||||||
200 0.02 0.049785486 0 0 1 -187.93446 43.867262 -2372.4636
|
|
||||||
250 0.025 0.049785486 0 0 1 -187.92831 28.075261 -2372.4636
|
|
||||||
300 0.03 0.049785486 0 0 1 -187.92031 19.046222 -2372.4636
|
|
||||||
350 0.035 0.049785486 0 0 1 -187.91161 17.79071 -2372.4636
|
|
||||||
400 0.04 0.049785486 0 0 1 -187.9039 23.079994 -2372.4636
|
|
||||||
450 0.045 0.049785486 0 0 1 -187.89895 32.127316 -2372.4636
|
|
||||||
500 0.05 0.049785486 0 0 1 -187.89801 41.709644 -2372.4636
|
|
||||||
550 0.055 0.049785486 0 0 1 -187.90146 49.246292 -2372.4636
|
|
||||||
600 0.06 0.049785486 0 0 1 -187.90859 53.465535 -2372.4636
|
|
||||||
650 0.065 0.049785486 0 0 1 -187.91778 54.522857 -2372.4636
|
|
||||||
700 0.07 0.049785486 0 0 1 -187.9269 53.635521 -2372.4636
|
|
||||||
750 0.075 0.049785486 0 0 1 -187.93396 52.419678 -2372.4636
|
|
||||||
800 0.08 0.049785486 0 0 1 -187.9376 52.176558 -2372.4636
|
|
||||||
850 0.085 0.049785486 0 0 1 -187.93744 53.380592 -2372.4636
|
|
||||||
900 0.09 0.049785486 0 0 1 -187.93412 55.551378 -2372.4636
|
|
||||||
950 0.095 0.049785486 0 0 1 -187.92902 57.540047 -2372.4636
|
|
||||||
1000 0.1 0.049785486 0 0 1 -187.92378 58.088674 -2372.4636
|
|
||||||
Loop time of 1.71411 on 4 procs for 1000 steps with 500 atoms
|
|
||||||
|
|
||||||
Performance: 5.041 ns/day, 4.761 hours/ns, 583.392 timesteps/s
|
|
||||||
97.7% CPU use with 4 MPI tasks x no OpenMP threads
|
|
||||||
|
|
||||||
MPI task timing breakdown:
|
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
|
||||||
---------------------------------------------------------------
|
|
||||||
Pair | 0.54717 | 0.57392 | 0.58784 | 2.1 | 33.48
|
|
||||||
Neigh | 0.0023484 | 0.0025793 | 0.0026793 | 0.3 | 0.15
|
|
||||||
Comm | 0.058548 | 0.073335 | 0.10006 | 5.9 | 4.28
|
|
||||||
Output | 0.00042272 | 0.00079203 | 0.0018559 | 0.0 | 0.05
|
|
||||||
Modify | 1.0577 | 1.0611 | 1.0625 | 0.2 | 61.90
|
|
||||||
Other | | 0.00239 | | | 0.14
|
|
||||||
|
|
||||||
Nlocal: 125 ave 133 max 116 min
|
|
||||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
|
||||||
Nghost: 1099 ave 1108 max 1091 min
|
|
||||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
|
||||||
Neighs: 6032.5 ave 6417 max 5489 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
|
||||||
FullNghs: 12065 ave 13062 max 10970 min
|
|
||||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 48260
|
|
||||||
Ave neighs/atom = 96.52
|
|
||||||
Neighbor list builds = 6
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
|
||||||
|
|
||||||
Total wall time: 0:00:01
|
|
||||||
|
|
@ -0,0 +1,142 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# fcc cobalt in a 3d periodic box
|
||||||
|
|
||||||
|
clear
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice fcc 3.54
|
||||||
|
Lattice spacing in x,y,z = 3.54 3.54 3.54
|
||||||
|
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 500 atoms
|
||||||
|
create_atoms CPU = 0.000470161 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for fcc cobalt
|
||||||
|
|
||||||
|
mass 1 58.93
|
||||||
|
|
||||||
|
#set group all spin/random 31 1.72
|
||||||
|
set group all spin 1.72 0.0 0.0 1.0
|
||||||
|
500 settings made for spin
|
||||||
|
velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
|
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||||
|
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||||
|
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
|
||||||
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
|
fix 3 all nve/spin lattice moving
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
# compute and output options
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
thermo_style custom f_1
|
||||||
|
|
||||||
|
variable magx equal c_out_mag[1]
|
||||||
|
variable magy equal c_out_mag[2]
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
# compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
# dump 1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 10 steps, delay 20 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6.59954
|
||||||
|
ghost atom cutoff = 6.59954
|
||||||
|
binsize = 3.29977, bins = 6 6 6
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||||
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: halffull/newton
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(2) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 5.718 | 5.718 | 5.718 Mbytes
|
||||||
|
Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
|
||||||
|
0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2278.6175
|
||||||
|
50 0.005 -0.099570972 0 0 1 -188.09048 95.094679 -2278.6175
|
||||||
|
100 0.01 -0.099570972 0 0 1 -188.09007 81.578321 -2278.6177
|
||||||
|
150 0.015 -0.099570972 0 0 1 -188.08848 62.802727 -2278.6185
|
||||||
|
200 0.02 -0.099570972 0 0 1 -188.08487 43.35108 -2278.6203
|
||||||
|
250 0.025 -0.099570972 0 0 1 -188.07877 27.749821 -2278.6233
|
||||||
|
300 0.03 -0.099570972 0 0 1 -188.07054 19.149389 -2278.6274
|
||||||
|
350 0.035 -0.099570972 0 0 1 -188.06135 18.453387 -2278.632
|
||||||
|
400 0.04 -0.099570972 0 0 1 -188.053 24.249423 -2278.6362
|
||||||
|
450 0.045 -0.099570972 0 0 1 -188.04742 33.548008 -2278.639
|
||||||
|
500 0.05 -0.099570972 0 0 1 -188.04604 42.973172 -2278.6397
|
||||||
|
550 0.055 -0.099570972 0 0 1 -188.04935 49.902539 -2278.638
|
||||||
|
600 0.06 -0.099570972 0 0 1 -188.0567 53.166772 -2278.6344
|
||||||
|
650 0.065 -0.099570972 0 0 1 -188.06642 53.153416 -2278.6295
|
||||||
|
700 0.07 -0.099570972 0 0 1 -188.07628 51.377187 -2278.6246
|
||||||
|
750 0.075 -0.099570972 0 0 1 -188.08415 49.725449 -2278.6206
|
||||||
|
800 0.08 -0.099570972 0 0 1 -188.08857 49.663576 -2278.6184
|
||||||
|
850 0.085 -0.099570972 0 0 1 -188.0891 51.681567 -2278.6182
|
||||||
|
900 0.09 -0.099570972 0 0 1 -188.08636 55.166554 -2278.6195
|
||||||
|
950 0.095 -0.099570972 0 0 1 -188.08174 58.718232 -2278.6218
|
||||||
|
1000 0.1 -0.099570972 0 0 1 -188.0769 60.75567 -2278.6243
|
||||||
|
Loop time of 4.6196 on 1 procs for 1000 steps with 500 atoms
|
||||||
|
|
||||||
|
Performance: 1.870 ns/day, 12.832 hours/ns, 216.469 timesteps/s
|
||||||
|
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 2.3116 | 2.3116 | 2.3116 | 0.0 | 50.04
|
||||||
|
Neigh | 0.011227 | 0.011227 | 0.011227 | 0.0 | 0.24
|
||||||
|
Comm | 0.032837 | 0.032837 | 0.032837 | 0.0 | 0.71
|
||||||
|
Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01
|
||||||
|
Modify | 2.2584 | 2.2584 | 2.2584 | 0.0 | 48.89
|
||||||
|
Other | | 0.005152 | | | 0.11
|
||||||
|
|
||||||
|
Nlocal: 500 ave 500 max 500 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1956 ave 1956 max 1956 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 24065 ave 24065 max 24065 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 48130 ave 48130 max 48130 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 48130
|
||||||
|
Ave neighs/atom = 96.26
|
||||||
|
Neighbor list builds = 6
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:04
|
||||||
|
|
@ -0,0 +1,142 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# fcc cobalt in a 3d periodic box
|
||||||
|
|
||||||
|
clear
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice fcc 3.54
|
||||||
|
Lattice spacing in x,y,z = 3.54 3.54 3.54
|
||||||
|
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 500 atoms
|
||||||
|
create_atoms CPU = 0.000808001 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for fcc cobalt
|
||||||
|
|
||||||
|
mass 1 58.93
|
||||||
|
|
||||||
|
#set group all spin/random 31 1.72
|
||||||
|
set group all spin 1.72 0.0 0.0 1.0
|
||||||
|
500 settings made for spin
|
||||||
|
velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
|
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||||
|
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||||
|
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
|
||||||
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
|
fix 3 all nve/spin lattice moving
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
# compute and output options
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
thermo_style custom f_1
|
||||||
|
|
||||||
|
variable magx equal c_out_mag[1]
|
||||||
|
variable magy equal c_out_mag[2]
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
# compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
# dump 1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 10 steps, delay 20 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6.59954
|
||||||
|
ghost atom cutoff = 6.59954
|
||||||
|
binsize = 3.29977, bins = 6 6 6
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||||
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: halffull/newton
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(2) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 5.664 | 5.664 | 5.664 Mbytes
|
||||||
|
Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
|
||||||
|
0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2372.6129
|
||||||
|
50 0.005 -0.099570972 0 0 1 -188.09036 95.174807 -2372.6129
|
||||||
|
100 0.01 -0.099570972 0 0 1 -188.08965 81.854304 -2372.6129
|
||||||
|
150 0.015 -0.099570972 0 0 1 -188.0877 63.270938 -2372.6129
|
||||||
|
200 0.02 -0.099570972 0 0 1 -188.08381 43.867262 -2372.6129
|
||||||
|
250 0.025 -0.099570972 0 0 1 -188.07767 28.075261 -2372.6129
|
||||||
|
300 0.03 -0.099570972 0 0 1 -188.06966 19.046222 -2372.6129
|
||||||
|
350 0.035 -0.099570972 0 0 1 -188.06096 17.79071 -2372.6129
|
||||||
|
400 0.04 -0.099570972 0 0 1 -188.05326 23.079994 -2372.6129
|
||||||
|
450 0.045 -0.099570972 0 0 1 -188.04831 32.127316 -2372.6129
|
||||||
|
500 0.05 -0.099570972 0 0 1 -188.04737 41.709644 -2372.6129
|
||||||
|
550 0.055 -0.099570972 0 0 1 -188.05082 49.246292 -2372.6129
|
||||||
|
600 0.06 -0.099570972 0 0 1 -188.05795 53.465535 -2372.6129
|
||||||
|
650 0.065 -0.099570972 0 0 1 -188.06713 54.522857 -2372.6129
|
||||||
|
700 0.07 -0.099570972 0 0 1 -188.07626 53.635521 -2372.6129
|
||||||
|
750 0.075 -0.099570972 0 0 1 -188.08332 52.419678 -2372.6129
|
||||||
|
800 0.08 -0.099570972 0 0 1 -188.08696 52.176558 -2372.6129
|
||||||
|
850 0.085 -0.099570972 0 0 1 -188.0868 53.380592 -2372.6129
|
||||||
|
900 0.09 -0.099570972 0 0 1 -188.08348 55.551378 -2372.6129
|
||||||
|
950 0.095 -0.099570972 0 0 1 -188.07838 57.540047 -2372.6129
|
||||||
|
1000 0.1 -0.099570972 0 0 1 -188.07314 58.088674 -2372.6129
|
||||||
|
Loop time of 2.54753 on 4 procs for 1000 steps with 500 atoms
|
||||||
|
|
||||||
|
Performance: 3.392 ns/day, 7.076 hours/ns, 392.538 timesteps/s
|
||||||
|
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.62017 | 0.6485 | 0.66275 | 2.1 | 25.46
|
||||||
|
Neigh | 0.0027115 | 0.0029724 | 0.0030868 | 0.3 | 0.12
|
||||||
|
Comm | 0.095047 | 0.1102 | 0.13819 | 5.0 | 4.33
|
||||||
|
Output | 0.00039029 | 0.00042999 | 0.00049996 | 0.0 | 0.02
|
||||||
|
Modify | 1.7801 | 1.7834 | 1.7852 | 0.1 | 70.01
|
||||||
|
Other | | 0.002028 | | | 0.08
|
||||||
|
|
||||||
|
Nlocal: 125 ave 133 max 116 min
|
||||||
|
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||||
|
Nghost: 1099 ave 1108 max 1091 min
|
||||||
|
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||||
|
Neighs: 6032.5 ave 6417 max 5489 min
|
||||||
|
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||||
|
FullNghs: 12065 ave 13062 max 10970 min
|
||||||
|
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 48260
|
||||||
|
Ave neighs/atom = 96.52
|
||||||
|
Neighbor list builds = 6
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:02
|
||||||
|
|
@ -25,8 +25,7 @@ velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
|
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
|
||||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||||
pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co
|
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||||
#pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
|
||||||
pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567
|
pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567
|
||||||
#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
|
#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
|
||||||
|
|
||||||
|
|
@ -52,10 +51,10 @@ variable magnorm equal c_out_mag[4]
|
||||||
variable emag equal c_out_mag[5]
|
variable emag equal c_out_mag[5]
|
||||||
variable tmag equal c_out_mag[6]
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
thermo_style custom step time v_magnorm v_emag temp etotal
|
thermo_style custom step time v_magnorm v_emag temp press etotal
|
||||||
thermo 10
|
thermo 10
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
run 20000
|
run 1000
|
||||||
|
|
|
||||||
|
|
@ -1,318 +0,0 @@
|
||||||
LAMMPS (11 May 2018)
|
|
||||||
# hcp cobalt in a 3d periodic box
|
|
||||||
|
|
||||||
clear
|
|
||||||
units metal
|
|
||||||
atom_style spin
|
|
||||||
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
# necessary for the serial algorithm (sametag)
|
|
||||||
atom_modify map array
|
|
||||||
|
|
||||||
lattice hcp 2.5071
|
|
||||||
Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
|
|
||||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 500 atoms
|
|
||||||
Time spent = 0.000801802 secs
|
|
||||||
|
|
||||||
# setting mass, mag. moments, and interactions for hcp cobalt
|
|
||||||
|
|
||||||
mass 1 58.93
|
|
||||||
|
|
||||||
#set group all spin/random 31 1.72
|
|
||||||
set group all spin 1.72 0.0 0.0 1.0
|
|
||||||
500 settings made for spin
|
|
||||||
velocity all create 100 4928459 rot yes dist gaussian
|
|
||||||
|
|
||||||
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
|
|
||||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
|
||||||
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
|
||||||
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
|
|
||||||
#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
|
|
||||||
|
|
||||||
|
|
||||||
neighbor 0.1 bin
|
|
||||||
neigh_modify every 10 check yes delay 20
|
|
||||||
|
|
||||||
fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
|
|
||||||
fix 2 all langevin/spin 0.0 0.0 21
|
|
||||||
fix 3 all nve/spin lattice yes
|
|
||||||
|
|
||||||
timestep 0.0001
|
|
||||||
|
|
||||||
|
|
||||||
compute out_mag all compute/spin
|
|
||||||
compute out_pe all pe
|
|
||||||
compute out_ke all ke
|
|
||||||
compute out_temp all temp
|
|
||||||
|
|
||||||
variable magz equal c_out_mag[3]
|
|
||||||
variable magnorm equal c_out_mag[4]
|
|
||||||
variable emag equal c_out_mag[5]
|
|
||||||
variable tmag equal c_out_mag[6]
|
|
||||||
|
|
||||||
thermo_style custom step time v_magnorm v_emag temp etotal
|
|
||||||
thermo 10
|
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
|
||||||
dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
|
||||||
|
|
||||||
run 2000
|
|
||||||
Neighbor list info ...
|
|
||||||
update every 10 steps, delay 20 steps, check yes
|
|
||||||
max neighbors/atom: 2000, page size: 100000
|
|
||||||
master list distance cutoff = 6.59954
|
|
||||||
ghost atom cutoff = 6.59954
|
|
||||||
binsize = 3.29977, bins = 4 7 7
|
|
||||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
||||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
|
||||||
attributes: half, newton on
|
|
||||||
pair build: halffull/newton
|
|
||||||
stencil: none
|
|
||||||
bin: none
|
|
||||||
(2) pair spin/exchange, perpetual
|
|
||||||
attributes: full, newton on
|
|
||||||
pair build: full/bin/atomonly
|
|
||||||
stencil: full/bin/3d
|
|
||||||
bin: standard
|
|
||||||
Per MPI rank memory allocation (min/avg/max) = 7.401 | 7.401 | 7.401 Mbytes
|
|
||||||
Step Time v_magnorm v_emag Temp TotEng
|
|
||||||
0 0 1 -187.29499 100.00543 -2375.8943
|
|
||||||
10 0.001 1 -187.29714 99.845593 -2375.8943
|
|
||||||
20 0.002 1 -187.30356 99.367234 -2375.8943
|
|
||||||
30 0.003 1 -187.31419 98.573996 -2375.8943
|
|
||||||
40 0.004 1 -187.32896 97.472027 -2375.8943
|
|
||||||
50 0.005 1 -187.34772 96.069944 -2375.8943
|
|
||||||
60 0.006 1 -187.37032 94.378764 -2375.8943
|
|
||||||
70 0.007 1 -187.39656 92.411827 -2375.8943
|
|
||||||
80 0.008 1 -187.4262 90.184697 -2375.8943
|
|
||||||
90 0.009 1 -187.459 87.715037 -2375.8943
|
|
||||||
100 0.01 1 -187.49466 85.022479 -2375.8943
|
|
||||||
110 0.011 1 -187.53289 82.128462 -2375.8943
|
|
||||||
120 0.012 1 -187.57334 79.05606 -2375.8943
|
|
||||||
130 0.013 1 -187.61568 75.82979 -2375.8943
|
|
||||||
140 0.014 1 -187.65953 72.475403 -2375.8943
|
|
||||||
150 0.015 1 -187.70453 69.019658 -2375.8943
|
|
||||||
160 0.016 1 -187.75028 65.490086 -2375.8943
|
|
||||||
170 0.017 1 -187.79642 61.914735 -2375.8943
|
|
||||||
180 0.018 1 -187.84254 58.321911 -2375.8943
|
|
||||||
190 0.019 1 -187.88828 54.739907 -2375.8943
|
|
||||||
200 0.02 1 -187.93324 51.196728 -2375.8943
|
|
||||||
210 0.021 1 -187.97708 47.719812 -2375.8943
|
|
||||||
220 0.022 1 -188.01947 44.335762 -2375.8943
|
|
||||||
230 0.023 1 -188.06003 41.07007 -2375.8943
|
|
||||||
240 0.024 1 -188.09853 37.946852 -2375.8944
|
|
||||||
250 0.025 1 -188.13457 34.988599 -2375.8944
|
|
||||||
260 0.026 1 -188.16795 32.215943 -2375.8944
|
|
||||||
270 0.027 1 -188.19851 29.647465 -2375.8944
|
|
||||||
280 0.028 1 -188.22593 27.299481 -2375.8944
|
|
||||||
290 0.029 1 -188.25011 25.185896 -2375.8944
|
|
||||||
300 0.03 1 -188.27095 23.318075 -2375.8945
|
|
||||||
310 0.031 1 -188.2883 21.70475 -2375.8945
|
|
||||||
320 0.032 1 -188.30213 20.35194 -2375.8945
|
|
||||||
330 0.033 1 -188.31251 19.262946 -2375.8945
|
|
||||||
340 0.034 1 -188.31928 18.438347 -2375.8945
|
|
||||||
350 0.035 1 -188.32258 17.876036 -2375.8945
|
|
||||||
360 0.036 1 -188.32249 17.571322 -2375.8945
|
|
||||||
370 0.037 1 -188.31913 17.517032 -2375.8945
|
|
||||||
380 0.038 1 -188.31264 17.703653 -2375.8945
|
|
||||||
390 0.039 1 -188.30321 18.119513 -2375.8945
|
|
||||||
400 0.04 1 -188.29102 18.750969 -2375.8945
|
|
||||||
410 0.041 1 -188.2763 19.582631 -2375.8945
|
|
||||||
420 0.042 1 -188.25929 20.597597 -2375.8945
|
|
||||||
430 0.043 1 -188.24025 21.777699 -2375.8945
|
|
||||||
440 0.044 1 -188.21945 23.103765 -2375.8945
|
|
||||||
450 0.045 1 -188.19719 24.555878 -2375.8946
|
|
||||||
460 0.046 1 -188.17368 26.113643 -2375.8946
|
|
||||||
470 0.047 1 -188.1493 27.756439 -2375.8946
|
|
||||||
480 0.048 1 -188.12429 29.463677 -2375.8946
|
|
||||||
490 0.049 1 -188.09895 31.21504 -2375.8946
|
|
||||||
500 0.05 1 -188.07354 32.990713 -2375.8946
|
|
||||||
510 0.051 1 -188.04832 34.771601 -2375.8945
|
|
||||||
520 0.052 1 -188.02358 36.539517 -2375.8945
|
|
||||||
530 0.053 1 -187.99951 38.27736 -2375.8945
|
|
||||||
540 0.054 1 -187.97636 39.969275 -2375.8945
|
|
||||||
550 0.055 1 -187.95437 41.600775 -2375.8945
|
|
||||||
560 0.056 1 -187.93364 43.158863 -2375.8944
|
|
||||||
570 0.057 1 -187.9144 44.632119 -2375.8944
|
|
||||||
580 0.058 1 -187.89669 46.010765 -2375.8944
|
|
||||||
590 0.059 1 -187.88074 47.286714 -2375.8944
|
|
||||||
600 0.06 1 -187.86658 48.453573 -2375.8944
|
|
||||||
610 0.061 1 -187.85422 49.506668 -2375.8943
|
|
||||||
620 0.062 1 -187.84377 50.443021 -2375.8943
|
|
||||||
630 0.063 1 -187.8352 51.261297 -2375.8943
|
|
||||||
640 0.064 1 -187.8285 51.961764 -2375.8943
|
|
||||||
650 0.065 1 -187.8236 52.54622 -2375.8943
|
|
||||||
660 0.066 1 -187.8205 53.017899 -2375.8943
|
|
||||||
670 0.067 1 -187.81909 53.381374 -2375.8943
|
|
||||||
680 0.068 1 -187.81926 53.64244 -2375.8943
|
|
||||||
690 0.069 1 -187.82092 53.807997 -2375.8943
|
|
||||||
700 0.07 1 -187.82391 53.885909 -2375.8943
|
|
||||||
710 0.071 1 -187.82814 53.884865 -2375.8943
|
|
||||||
720 0.072 1 -187.83339 53.814238 -2375.8943
|
|
||||||
730 0.073 1 -187.83952 53.68392 -2375.8943
|
|
||||||
740 0.074 1 -187.84635 53.504185 -2375.8943
|
|
||||||
750 0.075 1 -187.85375 53.285525 -2375.8943
|
|
||||||
760 0.076 1 -187.86153 53.038494 -2375.8943
|
|
||||||
770 0.077 1 -187.86952 52.773567 -2375.8943
|
|
||||||
780 0.078 1 -187.87758 52.500994 -2375.8943
|
|
||||||
790 0.079 1 -187.88549 52.230655 -2375.8943
|
|
||||||
800 0.08 1 -187.89313 51.971933 -2375.8943
|
|
||||||
810 0.081 1 -187.90035 51.733593 -2375.8943
|
|
||||||
820 0.082 1 -187.90702 51.523671 -2375.8943
|
|
||||||
830 0.083 1 -187.91302 51.349376 -2375.8943
|
|
||||||
840 0.084 1 -187.91824 51.217006 -2375.8943
|
|
||||||
850 0.085 1 -187.9226 51.131875 -2375.8943
|
|
||||||
860 0.086 1 -187.92602 51.098259 -2375.8943
|
|
||||||
870 0.087 1 -187.92844 51.119356 -2375.8943
|
|
||||||
880 0.088 1 -187.92979 51.197261 -2375.8943
|
|
||||||
890 0.089 1 -187.93011 51.332955 -2375.8943
|
|
||||||
900 0.09 1 -187.92937 51.526314 -2375.8943
|
|
||||||
910 0.091 1 -187.92757 51.77613 -2375.8943
|
|
||||||
920 0.092 1 -187.92475 52.080145 -2375.8943
|
|
||||||
930 0.093 1 -187.92096 52.435106 -2375.8943
|
|
||||||
940 0.094 1 -187.91624 52.836825 -2375.8943
|
|
||||||
950 0.095 1 -187.91068 53.280251 -2375.8943
|
|
||||||
960 0.096 1 -187.90435 53.759559 -2375.8943
|
|
||||||
970 0.097 1 -187.89734 54.268246 -2375.8943
|
|
||||||
980 0.098 1 -187.88981 54.799223 -2375.8943
|
|
||||||
990 0.099 1 -187.88185 55.344928 -2375.8943
|
|
||||||
1000 0.1 1 -187.87357 55.897438 -2375.8943
|
|
||||||
1010 0.101 1 -187.86511 56.448585 -2375.8943
|
|
||||||
1020 0.102 1 -187.8566 56.990069 -2375.8943
|
|
||||||
1030 0.103 1 -187.84817 57.513575 -2375.8943
|
|
||||||
1040 0.104 1 -187.83995 58.010887 -2375.8943
|
|
||||||
1050 0.105 1 -187.83208 58.474004 -2375.8943
|
|
||||||
1060 0.106 1 -187.8247 58.89524 -2375.8943
|
|
||||||
1070 0.107 1 -187.81789 59.267328 -2375.8943
|
|
||||||
1080 0.108 1 -187.81177 59.583518 -2375.8943
|
|
||||||
1090 0.109 1 -187.80646 59.837665 -2375.8943
|
|
||||||
1100 0.11 1 -187.80204 60.024306 -2375.8943
|
|
||||||
1110 0.111 1 -187.79861 60.138734 -2375.8943
|
|
||||||
1120 0.112 1 -187.79625 60.177056 -2375.8943
|
|
||||||
1130 0.113 1 -187.79497 60.136244 -2375.8943
|
|
||||||
1140 0.114 1 -187.79485 60.014176 -2375.8943
|
|
||||||
1150 0.115 1 -187.7959 59.809665 -2375.8943
|
|
||||||
1160 0.116 1 -187.79811 59.52248 -2375.8943
|
|
||||||
1170 0.117 1 -187.80157 59.153353 -2375.8943
|
|
||||||
1180 0.118 1 -187.80618 58.703971 -2375.8943
|
|
||||||
1190 0.119 1 -187.81193 58.176956 -2375.8943
|
|
||||||
1200 0.12 1 -187.81879 57.575849 -2375.8943
|
|
||||||
1210 0.121 1 -187.82668 56.905072 -2375.8943
|
|
||||||
1220 0.122 1 -187.83554 56.169878 -2375.8943
|
|
||||||
1230 0.123 1 -187.84528 55.376297 -2375.8943
|
|
||||||
1240 0.124 1 -187.85581 54.53107 -2375.8943
|
|
||||||
1250 0.125 1 -187.86702 53.641573 -2375.8943
|
|
||||||
1260 0.126 1 -187.8788 52.715739 -2375.8943
|
|
||||||
1270 0.127 1 -187.89103 51.761969 -2375.8943
|
|
||||||
1280 0.128 1 -187.90358 50.789036 -2375.8943
|
|
||||||
1290 0.129 1 -187.91632 49.805988 -2375.8943
|
|
||||||
1300 0.13 1 -187.92911 48.822045 -2375.8943
|
|
||||||
1310 0.131 1 -187.94182 47.846491 -2375.8943
|
|
||||||
1320 0.132 1 -187.95428 46.888574 -2375.8943
|
|
||||||
1330 0.133 1 -187.96643 45.957394 -2375.8943
|
|
||||||
1340 0.134 1 -187.9781 45.061794 -2375.8943
|
|
||||||
1350 0.135 1 -187.9892 44.210263 -2375.8943
|
|
||||||
1360 0.136 1 -187.99955 43.410832 -2375.8943
|
|
||||||
1370 0.137 1 -188.00907 42.670979 -2375.8943
|
|
||||||
1380 0.138 1 -188.01767 41.997547 -2375.8943
|
|
||||||
1390 0.139 1 -188.02525 41.396655 -2375.8943
|
|
||||||
1400 0.14 1 -188.03177 40.873631 -2375.8944
|
|
||||||
1410 0.141 1 -188.03711 40.432952 -2375.8944
|
|
||||||
1420 0.142 1 -188.04124 40.078172 -2375.8944
|
|
||||||
1430 0.143 1 -188.04413 39.811902 -2375.8944
|
|
||||||
1440 0.144 1 -188.04575 39.635775 -2375.8944
|
|
||||||
1450 0.145 1 -188.04607 39.550435 -2375.8943
|
|
||||||
1460 0.146 1 -188.04515 39.555512 -2375.8943
|
|
||||||
1470 0.147 1 -188.04298 39.649651 -2375.8943
|
|
||||||
1480 0.148 1 -188.03961 39.830523 -2375.8943
|
|
||||||
1490 0.149 1 -188.03508 40.094865 -2375.8943
|
|
||||||
1500 0.15 1 -188.02944 40.438519 -2375.8943
|
|
||||||
1510 0.151 1 -188.02275 40.856491 -2375.8943
|
|
||||||
1520 0.152 1 -188.01515 41.343019 -2375.8943
|
|
||||||
1530 0.153 1 -188.00671 41.891643 -2375.8943
|
|
||||||
1540 0.154 1 -187.99753 42.495295 -2375.8943
|
|
||||||
1550 0.155 1 -187.98772 43.14639 -2375.8943
|
|
||||||
1560 0.156 1 -187.9774 43.836918 -2375.8943
|
|
||||||
1570 0.157 1 -187.9667 44.558553 -2375.8943
|
|
||||||
1580 0.158 1 -187.95576 45.302751 -2375.8943
|
|
||||||
1590 0.159 1 -187.94466 46.060862 -2375.8943
|
|
||||||
1600 0.16 1 -187.93356 46.824226 -2375.8943
|
|
||||||
1610 0.161 1 -187.92257 47.584289 -2375.8943
|
|
||||||
1620 0.162 1 -187.91183 48.332703 -2375.8943
|
|
||||||
1630 0.163 1 -187.90145 49.061422 -2375.8943
|
|
||||||
1640 0.164 1 -187.89155 49.762798 -2375.8943
|
|
||||||
1650 0.165 1 -187.88222 50.429671 -2375.8943
|
|
||||||
1660 0.166 1 -187.87357 51.055445 -2375.8943
|
|
||||||
1670 0.167 1 -187.86569 51.634167 -2375.8943
|
|
||||||
1680 0.168 1 -187.85864 52.160588 -2375.8943
|
|
||||||
1690 0.169 1 -187.85249 52.630219 -2375.8943
|
|
||||||
1700 0.17 1 -187.8473 53.039377 -2375.8943
|
|
||||||
1710 0.171 1 -187.84311 53.385221 -2375.8943
|
|
||||||
1720 0.172 1 -187.83994 53.665778 -2375.8943
|
|
||||||
1730 0.173 1 -187.83781 53.879954 -2375.8943
|
|
||||||
1740 0.174 1 -187.83671 54.027539 -2375.8943
|
|
||||||
1750 0.175 1 -187.83663 54.109201 -2375.8943
|
|
||||||
1760 0.176 1 -187.83753 54.126472 -2375.8943
|
|
||||||
1770 0.177 1 -187.83941 54.081708 -2375.8943
|
|
||||||
1780 0.178 1 -187.8422 53.97806 -2375.8943
|
|
||||||
1790 0.179 1 -187.84584 53.819424 -2375.8943
|
|
||||||
1800 0.18 1 -187.85025 53.610389 -2375.8943
|
|
||||||
1810 0.181 1 -187.85535 53.356163 -2375.8943
|
|
||||||
1820 0.182 1 -187.86105 53.06251 -2375.8943
|
|
||||||
1830 0.183 1 -187.86723 52.735671 -2375.8943
|
|
||||||
1840 0.184 1 -187.87384 52.382262 -2375.8943
|
|
||||||
1850 0.185 1 -187.88075 52.009201 -2375.8943
|
|
||||||
1860 0.186 1 -187.88784 51.623613 -2375.8943
|
|
||||||
1870 0.187 1 -187.89501 51.232726 -2375.8943
|
|
||||||
1880 0.188 1 -187.90214 50.843782 -2375.8943
|
|
||||||
1890 0.189 1 -187.90912 50.463929 -2375.8943
|
|
||||||
1900 0.19 1 -187.91585 50.100133 -2375.8943
|
|
||||||
1910 0.191 1 -187.92222 49.759075 -2375.8943
|
|
||||||
1920 0.192 1 -187.92814 49.447064 -2375.8943
|
|
||||||
1930 0.193 1 -187.93351 49.169949 -2375.8943
|
|
||||||
1940 0.194 1 -187.93826 48.933036 -2375.8943
|
|
||||||
1950 0.195 1 -187.94232 48.741013 -2375.8943
|
|
||||||
1960 0.196 1 -187.94561 48.597888 -2375.8943
|
|
||||||
1970 0.197 1 -187.94809 48.506926 -2375.8943
|
|
||||||
1980 0.198 1 -187.94972 48.470605 -2375.8943
|
|
||||||
1990 0.199 1 -187.95047 48.490576 -2375.8943
|
|
||||||
2000 0.2 1 -187.95033 48.567643 -2375.8943
|
|
||||||
Loop time of 10.5391 on 1 procs for 2000 steps with 500 atoms
|
|
||||||
|
|
||||||
Performance: 1.640 ns/day, 14.638 hours/ns, 189.770 timesteps/s
|
|
||||||
99.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
||||||
|
|
||||||
MPI task timing breakdown:
|
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
|
||||||
---------------------------------------------------------------
|
|
||||||
Pair | 4.9958 | 4.9958 | 4.9958 | 0.0 | 47.40
|
|
||||||
Neigh | 0.020741 | 0.020741 | 0.020741 | 0.0 | 0.20
|
|
||||||
Comm | 0.05899 | 0.05899 | 0.05899 | 0.0 | 0.56
|
|
||||||
Output | 1.1598 | 1.1598 | 1.1598 | 0.0 | 11.00
|
|
||||||
Modify | 4.2885 | 4.2885 | 4.2885 | 0.0 | 40.69
|
|
||||||
Other | | 0.01522 | | | 0.14
|
|
||||||
|
|
||||||
Nlocal: 500 ave 500 max 500 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 2444 ave 2444 max 2444 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 27041 ave 27041 max 27041 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 54082 ave 54082 max 54082 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 54082
|
|
||||||
Ave neighs/atom = 108.164
|
|
||||||
Neighbor list builds = 12
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
|
||||||
|
|
||||||
Total wall time: 0:00:10
|
|
||||||
|
|
@ -1,318 +0,0 @@
|
||||||
LAMMPS (11 May 2018)
|
|
||||||
# hcp cobalt in a 3d periodic box
|
|
||||||
|
|
||||||
clear
|
|
||||||
units metal
|
|
||||||
atom_style spin
|
|
||||||
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
# necessary for the serial algorithm (sametag)
|
|
||||||
atom_modify map array
|
|
||||||
|
|
||||||
lattice hcp 2.5071
|
|
||||||
Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
|
|
||||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 500 atoms
|
|
||||||
Time spent = 0.000241518 secs
|
|
||||||
|
|
||||||
# setting mass, mag. moments, and interactions for hcp cobalt
|
|
||||||
|
|
||||||
mass 1 58.93
|
|
||||||
|
|
||||||
#set group all spin/random 31 1.72
|
|
||||||
set group all spin 1.72 0.0 0.0 1.0
|
|
||||||
500 settings made for spin
|
|
||||||
velocity all create 100 4928459 rot yes dist gaussian
|
|
||||||
|
|
||||||
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
|
|
||||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
|
||||||
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
|
||||||
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
|
|
||||||
#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
|
|
||||||
|
|
||||||
|
|
||||||
neighbor 0.1 bin
|
|
||||||
neigh_modify every 10 check yes delay 20
|
|
||||||
|
|
||||||
fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
|
|
||||||
fix 2 all langevin/spin 0.0 0.0 21
|
|
||||||
fix 3 all nve/spin lattice yes
|
|
||||||
|
|
||||||
timestep 0.0001
|
|
||||||
|
|
||||||
|
|
||||||
compute out_mag all compute/spin
|
|
||||||
compute out_pe all pe
|
|
||||||
compute out_ke all ke
|
|
||||||
compute out_temp all temp
|
|
||||||
|
|
||||||
variable magz equal c_out_mag[3]
|
|
||||||
variable magnorm equal c_out_mag[4]
|
|
||||||
variable emag equal c_out_mag[5]
|
|
||||||
variable tmag equal c_out_mag[6]
|
|
||||||
|
|
||||||
thermo_style custom step time v_magnorm v_emag temp etotal
|
|
||||||
thermo 10
|
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
|
||||||
dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
|
||||||
|
|
||||||
run 2000
|
|
||||||
Neighbor list info ...
|
|
||||||
update every 10 steps, delay 20 steps, check yes
|
|
||||||
max neighbors/atom: 2000, page size: 100000
|
|
||||||
master list distance cutoff = 6.59954
|
|
||||||
ghost atom cutoff = 6.59954
|
|
||||||
binsize = 3.29977, bins = 4 7 7
|
|
||||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
||||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
|
||||||
attributes: half, newton on
|
|
||||||
pair build: halffull/newton
|
|
||||||
stencil: none
|
|
||||||
bin: none
|
|
||||||
(2) pair spin/exchange, perpetual
|
|
||||||
attributes: full, newton on
|
|
||||||
pair build: full/bin/atomonly
|
|
||||||
stencil: full/bin/3d
|
|
||||||
bin: standard
|
|
||||||
Per MPI rank memory allocation (min/avg/max) = 7.313 | 7.314 | 7.314 Mbytes
|
|
||||||
Step Time v_magnorm v_emag Temp TotEng
|
|
||||||
0 0 1 -187.29499 100.00543 -2375.8943
|
|
||||||
10 0.001 1 -187.29721 99.841045 -2375.8943
|
|
||||||
20 0.002 1 -187.30385 99.349208 -2375.8943
|
|
||||||
30 0.003 1 -187.31485 98.533905 -2375.8943
|
|
||||||
40 0.004 1 -187.33011 97.401749 -2375.8943
|
|
||||||
50 0.005 1 -187.34949 95.961938 -2375.8943
|
|
||||||
60 0.006 1 -187.37283 94.22618 -2375.8943
|
|
||||||
70 0.007 1 -187.39992 92.208606 -2375.8943
|
|
||||||
80 0.008 1 -187.43051 89.92566 -2375.8943
|
|
||||||
90 0.009 1 -187.46434 87.39597 -2375.8943
|
|
||||||
100 0.01 1 -187.5011 84.640195 -2375.8943
|
|
||||||
110 0.011 1 -187.54047 81.680862 -2375.8943
|
|
||||||
120 0.012 1 -187.5821 78.542172 -2375.8943
|
|
||||||
130 0.013 1 -187.62564 75.249797 -2375.8943
|
|
||||||
140 0.014 1 -187.67069 71.830656 -2375.8943
|
|
||||||
150 0.015 1 -187.71686 68.312673 -2375.8943
|
|
||||||
160 0.016 1 -187.76377 64.724523 -2375.8943
|
|
||||||
170 0.017 1 -187.81099 61.095365 -2375.8943
|
|
||||||
180 0.018 1 -187.85814 57.454566 -2375.8943
|
|
||||||
190 0.019 1 -187.90481 53.831412 -2375.8943
|
|
||||||
200 0.02 1 -187.95061 50.254822 -2375.8943
|
|
||||||
210 0.021 1 -187.99517 46.753056 -2375.8943
|
|
||||||
220 0.022 1 -188.03812 43.353428 -2375.8943
|
|
||||||
230 0.023 1 -188.07913 40.082023 -2375.8943
|
|
||||||
240 0.024 1 -188.11787 36.963429 -2375.8943
|
|
||||||
250 0.025 1 -188.15409 34.020481 -2375.8943
|
|
||||||
260 0.026 1 -188.1875 31.27403 -2375.8943
|
|
||||||
270 0.027 1 -188.21782 28.74271 -2375.8943
|
|
||||||
280 0.028 1 -188.2449 26.44276 -2375.8943
|
|
||||||
290 0.029 1 -188.26857 24.387875 -2375.8943
|
|
||||||
300 0.03 1 -188.28877 22.589076 -2375.8944
|
|
||||||
310 0.031 1 -188.30529 21.054615 -2375.8944
|
|
||||||
320 0.032 1 -188.31814 19.789913 -2375.8944
|
|
||||||
330 0.033 1 -188.3273 18.797563 -2375.8944
|
|
||||||
340 0.034 1 -188.33284 18.077336 -2375.8944
|
|
||||||
350 0.035 1 -188.33478 17.626237 -2375.8945
|
|
||||||
360 0.036 1 -188.33319 17.438611 -2375.8945
|
|
||||||
370 0.037 1 -188.32824 17.506247 -2375.8945
|
|
||||||
380 0.038 1 -188.32007 17.818564 -2375.8945
|
|
||||||
390 0.039 1 -188.30888 18.362769 -2375.8945
|
|
||||||
400 0.04 1 -188.2949 19.124086 -2375.8945
|
|
||||||
410 0.041 1 -188.27837 20.085983 -2375.8945
|
|
||||||
420 0.042 1 -188.25957 21.230423 -2375.8945
|
|
||||||
430 0.043 1 -188.23868 22.538112 -2375.8945
|
|
||||||
440 0.044 1 -188.21604 23.988778 -2375.8945
|
|
||||||
450 0.045 1 -188.19195 25.561447 -2375.8945
|
|
||||||
460 0.046 1 -188.16672 27.234703 -2375.8945
|
|
||||||
470 0.047 1 -188.14064 28.986964 -2375.8946
|
|
||||||
480 0.048 1 -188.11402 30.796738 -2375.8946
|
|
||||||
490 0.049 1 -188.08713 32.642869 -2375.8945
|
|
||||||
500 0.05 1 -188.06032 34.504776 -2375.8945
|
|
||||||
510 0.051 1 -188.03383 36.362662 -2375.8945
|
|
||||||
520 0.052 1 -188.00793 38.197721 -2375.8945
|
|
||||||
530 0.053 1 -187.98284 39.992314 -2375.8945
|
|
||||||
540 0.054 1 -187.95884 41.730127 -2375.8945
|
|
||||||
550 0.055 1 -187.93612 43.396298 -2375.8945
|
|
||||||
560 0.056 1 -187.91489 44.97754 -2375.8945
|
|
||||||
570 0.057 1 -187.89524 46.462224 -2375.8945
|
|
||||||
580 0.058 1 -187.87735 47.840443 -2375.8945
|
|
||||||
590 0.059 1 -187.8613 49.104064 -2375.8945
|
|
||||||
600 0.06 1 -187.84719 50.246744 -2375.8945
|
|
||||||
610 0.061 1 -187.83509 51.26393 -2375.8944
|
|
||||||
620 0.062 1 -187.82506 52.152839 -2375.8944
|
|
||||||
630 0.063 1 -187.81706 52.912413 -2375.8944
|
|
||||||
640 0.064 1 -187.81109 53.543272 -2375.8944
|
|
||||||
650 0.065 1 -187.80708 54.047636 -2375.8944
|
|
||||||
660 0.066 1 -187.80499 54.429234 -2375.8944
|
|
||||||
670 0.067 1 -187.8047 54.693202 -2375.8944
|
|
||||||
680 0.068 1 -187.80613 54.845965 -2375.8944
|
|
||||||
690 0.069 1 -187.80914 54.895106 -2375.8944
|
|
||||||
700 0.07 1 -187.81356 54.849238 -2375.8944
|
|
||||||
710 0.071 1 -187.81923 54.71786 -2375.8943
|
|
||||||
720 0.072 1 -187.82608 54.511181 -2375.8943
|
|
||||||
730 0.073 1 -187.83388 54.239987 -2375.8943
|
|
||||||
740 0.074 1 -187.84244 53.91548 -2375.8943
|
|
||||||
750 0.075 1 -187.85158 53.549112 -2375.8943
|
|
||||||
760 0.076 1 -187.86112 53.152433 -2375.8943
|
|
||||||
770 0.077 1 -187.87086 52.736925 -2375.8943
|
|
||||||
780 0.078 1 -187.88063 52.313858 -2375.8943
|
|
||||||
790 0.079 1 -187.89026 51.894138 -2375.8943
|
|
||||||
800 0.08 1 -187.89958 51.488169 -2375.8943
|
|
||||||
810 0.081 1 -187.90842 51.105725 -2375.8943
|
|
||||||
820 0.082 1 -187.91663 50.755829 -2375.8943
|
|
||||||
830 0.083 1 -187.92411 50.446651 -2375.8943
|
|
||||||
840 0.084 1 -187.93071 50.185404 -2375.8943
|
|
||||||
850 0.085 1 -187.93637 49.978262 -2375.8943
|
|
||||||
860 0.086 1 -187.94099 49.830307 -2375.8943
|
|
||||||
870 0.087 1 -187.9445 49.745473 -2375.8943
|
|
||||||
880 0.088 1 -187.94685 49.726517 -2375.8943
|
|
||||||
890 0.089 1 -187.94802 49.774999 -2375.8943
|
|
||||||
900 0.09 1 -187.94799 49.891282 -2375.8943
|
|
||||||
910 0.091 1 -187.94678 50.074549 -2375.8943
|
|
||||||
920 0.092 1 -187.94441 50.322833 -2375.8943
|
|
||||||
930 0.093 1 -187.94093 50.633063 -2375.8943
|
|
||||||
940 0.094 1 -187.93639 51.001126 -2375.8943
|
|
||||||
950 0.095 1 -187.93089 51.421938 -2375.8943
|
|
||||||
960 0.096 1 -187.9245 51.889531 -2375.8943
|
|
||||||
970 0.097 1 -187.91733 52.397148 -2375.8943
|
|
||||||
980 0.098 1 -187.9095 52.937345 -2375.8943
|
|
||||||
990 0.099 1 -187.90113 53.502108 -2375.8943
|
|
||||||
1000 0.1 1 -187.89236 54.082966 -2375.8943
|
|
||||||
1010 0.101 1 -187.88332 54.671115 -2375.8943
|
|
||||||
1020 0.102 1 -187.87415 55.257545 -2375.8943
|
|
||||||
1030 0.103 1 -187.86501 55.833162 -2375.8943
|
|
||||||
1040 0.104 1 -187.85602 56.388915 -2375.8943
|
|
||||||
1050 0.105 1 -187.84734 56.915918 -2375.8943
|
|
||||||
1060 0.106 1 -187.83909 57.405575 -2375.8943
|
|
||||||
1070 0.107 1 -187.83143 57.849686 -2375.8943
|
|
||||||
1080 0.108 1 -187.82446 58.240564 -2375.8943
|
|
||||||
1090 0.109 1 -187.8183 58.571132 -2375.8943
|
|
||||||
1100 0.11 1 -187.81306 58.835016 -2375.8943
|
|
||||||
1110 0.111 1 -187.80883 59.026633 -2375.8943
|
|
||||||
1120 0.112 1 -187.8057 59.141258 -2375.8943
|
|
||||||
1130 0.113 1 -187.80372 59.17509 -2375.8943
|
|
||||||
1140 0.114 1 -187.80295 59.125305 -2375.8943
|
|
||||||
1150 0.115 1 -187.80341 58.990092 -2375.8943
|
|
||||||
1160 0.116 1 -187.80515 58.76868 -2375.8943
|
|
||||||
1170 0.117 1 -187.80814 58.461352 -2375.8943
|
|
||||||
1180 0.118 1 -187.81244 58.069457 -2375.8943
|
|
||||||
1190 0.119 1 -187.81794 57.595377 -2375.8944
|
|
||||||
1200 0.12 1 -187.82458 57.042514 -2375.8944
|
|
||||||
1210 0.121 1 -187.83233 56.415256 -2375.8944
|
|
||||||
1220 0.122 1 -187.84112 55.718931 -2375.8944
|
|
||||||
1230 0.123 1 -187.85086 54.959744 -2375.8944
|
|
||||||
1240 0.124 1 -187.86145 54.144707 -2375.8944
|
|
||||||
1250 0.125 1 -187.87277 53.281562 -2375.8944
|
|
||||||
1260 0.126 1 -187.88471 52.378686 -2375.8944
|
|
||||||
1270 0.127 1 -187.89713 51.445 -2375.8944
|
|
||||||
1280 0.128 1 -187.9099 50.489858 -2375.8944
|
|
||||||
1290 0.129 1 -187.92288 49.522943 -2375.8944
|
|
||||||
1300 0.13 1 -187.93591 48.554147 -2375.8944
|
|
||||||
1310 0.131 1 -187.94886 47.593456 -2375.8944
|
|
||||||
1320 0.132 1 -187.96157 46.650829 -2375.8944
|
|
||||||
1330 0.133 1 -187.97391 45.736073 -2375.8944
|
|
||||||
1340 0.134 1 -187.98573 44.858733 -2375.8944
|
|
||||||
1350 0.135 1 -187.99691 44.027964 -2375.8944
|
|
||||||
1360 0.136 1 -188.00731 43.252426 -2375.8944
|
|
||||||
1370 0.137 1 -188.01678 42.540178 -2375.8943
|
|
||||||
1380 0.138 1 -188.02529 41.898568 -2375.8943
|
|
||||||
1390 0.139 1 -188.0327 41.334152 -2375.8943
|
|
||||||
1400 0.14 1 -188.03894 40.852606 -2375.8943
|
|
||||||
1410 0.141 1 -188.04396 40.45866 -2375.8944
|
|
||||||
1420 0.142 1 -188.04768 40.156041 -2375.8944
|
|
||||||
1430 0.143 1 -188.05007 39.947416 -2375.8944
|
|
||||||
1440 0.144 1 -188.05107 39.834367 -2375.8944
|
|
||||||
1450 0.145 1 -188.0507 39.817378 -2375.8944
|
|
||||||
1460 0.146 1 -188.04898 39.895828 -2375.8944
|
|
||||||
1470 0.147 1 -188.04595 40.068005 -2375.8945
|
|
||||||
1480 0.148 1 -188.04164 40.331129 -2375.8945
|
|
||||||
1490 0.149 1 -188.03603 40.681394 -2375.8945
|
|
||||||
1500 0.15 1 -188.02929 41.114003 -2375.8945
|
|
||||||
1510 0.151 1 -188.02148 41.623259 -2375.8945
|
|
||||||
1520 0.152 1 -188.0127 42.20263 -2375.8945
|
|
||||||
1530 0.153 1 -188.00302 42.844846 -2375.8945
|
|
||||||
1540 0.154 1 -187.99255 43.541977 -2375.8945
|
|
||||||
1550 0.155 1 -187.98148 44.285554 -2375.8945
|
|
||||||
1560 0.156 1 -187.96989 45.066666 -2375.8945
|
|
||||||
1570 0.157 1 -187.95793 45.876084 -2375.8945
|
|
||||||
1580 0.158 1 -187.94574 46.704378 -2375.8945
|
|
||||||
1590 0.159 1 -187.93346 47.542032 -2375.8945
|
|
||||||
1600 0.16 1 -187.92122 48.379564 -2375.8945
|
|
||||||
1610 0.161 1 -187.90916 49.207642 -2375.8945
|
|
||||||
1620 0.162 1 -187.89742 50.0172 -2375.8945
|
|
||||||
1630 0.163 1 -187.88613 50.799541 -2375.8945
|
|
||||||
1640 0.164 1 -187.87536 51.546446 -2375.8944
|
|
||||||
1650 0.165 1 -187.86531 52.250265 -2375.8944
|
|
||||||
1660 0.166 1 -187.85604 52.904001 -2375.8944
|
|
||||||
1670 0.167 1 -187.84765 53.501394 -2375.8944
|
|
||||||
1680 0.168 1 -187.84021 54.036987 -2375.8944
|
|
||||||
1690 0.169 1 -187.83379 54.506178 -2375.8944
|
|
||||||
1700 0.17 1 -187.82846 54.905273 -2375.8944
|
|
||||||
1710 0.171 1 -187.82424 55.231514 -2375.8944
|
|
||||||
1720 0.172 1 -187.82117 55.483104 -2375.8944
|
|
||||||
1730 0.173 1 -187.81922 55.659221 -2375.8944
|
|
||||||
1740 0.174 1 -187.81843 55.760007 -2375.8944
|
|
||||||
1750 0.175 1 -187.81881 55.786556 -2375.8944
|
|
||||||
1760 0.176 1 -187.82029 55.740888 -2375.8944
|
|
||||||
1770 0.177 1 -187.82284 55.625916 -2375.8944
|
|
||||||
1780 0.178 1 -187.82639 55.445397 -2375.8944
|
|
||||||
1790 0.179 1 -187.83088 55.203871 -2375.8944
|
|
||||||
1800 0.18 1 -187.83623 54.906597 -2375.8944
|
|
||||||
1810 0.181 1 -187.84235 54.559471 -2375.8944
|
|
||||||
1820 0.182 1 -187.84913 54.168949 -2375.8944
|
|
||||||
1830 0.183 1 -187.85646 53.741952 -2375.8943
|
|
||||||
1840 0.184 1 -187.86424 53.28578 -2375.8943
|
|
||||||
1850 0.185 1 -187.87239 52.807988 -2375.8943
|
|
||||||
1860 0.186 1 -187.88077 52.3163 -2375.8943
|
|
||||||
1870 0.187 1 -187.88925 51.81851 -2375.8943
|
|
||||||
1880 0.188 1 -187.89772 51.322368 -2375.8943
|
|
||||||
1890 0.189 1 -187.90605 50.835483 -2375.8943
|
|
||||||
1900 0.19 1 -187.91415 50.365218 -2375.8943
|
|
||||||
1910 0.191 1 -187.92189 49.9186 -2375.8943
|
|
||||||
1920 0.192 1 -187.92917 49.502222 -2375.8943
|
|
||||||
1930 0.193 1 -187.93591 49.122167 -2375.8943
|
|
||||||
1940 0.194 1 -187.94198 48.783928 -2375.8943
|
|
||||||
1950 0.195 1 -187.94737 48.492348 -2375.8943
|
|
||||||
1960 0.196 1 -187.95199 48.25154 -2375.8943
|
|
||||||
1970 0.197 1 -187.95576 48.064862 -2375.8943
|
|
||||||
1980 0.198 1 -187.95866 47.934875 -2375.8943
|
|
||||||
1990 0.199 1 -187.96065 47.863314 -2375.8943
|
|
||||||
2000 0.2 1 -187.96171 47.851079 -2375.8943
|
|
||||||
Loop time of 4.40076 on 4 procs for 2000 steps with 500 atoms
|
|
||||||
|
|
||||||
Performance: 3.927 ns/day, 6.112 hours/ns, 454.467 timesteps/s
|
|
||||||
96.2% CPU use with 4 MPI tasks x no OpenMP threads
|
|
||||||
|
|
||||||
MPI task timing breakdown:
|
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
|
||||||
---------------------------------------------------------------
|
|
||||||
Pair | 1.2934 | 1.3683 | 1.432 | 4.2 | 31.09
|
|
||||||
Neigh | 0.005039 | 0.0053418 | 0.0054908 | 0.2 | 0.12
|
|
||||||
Comm | 0.12642 | 0.1922 | 0.26891 | 11.6 | 4.37
|
|
||||||
Output | 0.39256 | 0.40875 | 0.43431 | 2.5 | 9.29
|
|
||||||
Modify | 2.395 | 2.4202 | 2.4352 | 1.0 | 54.99
|
|
||||||
Other | | 0.006007 | | | 0.14
|
|
||||||
|
|
||||||
Nlocal: 125 ave 130 max 122 min
|
|
||||||
Histogram: 1 1 0 1 0 0 0 0 0 1
|
|
||||||
Nghost: 1324 ave 1330 max 1316 min
|
|
||||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
|
||||||
Neighs: 6747 ave 6959 max 6652 min
|
|
||||||
Histogram: 2 1 0 0 0 0 0 0 0 1
|
|
||||||
FullNghs: 13494 ave 14060 max 13186 min
|
|
||||||
Histogram: 2 0 0 1 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 53976
|
|
||||||
Ave neighs/atom = 107.952
|
|
||||||
Neighbor list builds = 12
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
|
||||||
|
|
||||||
Total wall time: 0:00:04
|
|
||||||
|
|
@ -0,0 +1,219 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# hcp cobalt in a 3d periodic box
|
||||||
|
|
||||||
|
clear
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice hcp 2.5071
|
||||||
|
Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
|
||||||
|
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 500 atoms
|
||||||
|
create_atoms CPU = 0.00105 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for hcp cobalt
|
||||||
|
|
||||||
|
mass 1 58.93
|
||||||
|
|
||||||
|
set group all spin/random 31 1.72
|
||||||
|
500 settings made for spin/random
|
||||||
|
#set group all spin 1.72 0.0 0.0 1.0
|
||||||
|
velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
|
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
|
||||||
|
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||||
|
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||||
|
pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567
|
||||||
|
#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
#fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
|
||||||
|
fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
|
||||||
|
#fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
fix 2 all langevin/spin 0.0 0.1 21
|
||||||
|
fix 3 all nve/spin lattice moving
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo_style custom step time v_magnorm v_emag temp press etotal
|
||||||
|
thermo 10
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 10 steps, delay 20 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6.59954
|
||||||
|
ghost atom cutoff = 6.59954
|
||||||
|
binsize = 3.29977, bins = 4 7 7
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||||
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: halffull/newton
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(2) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 7.902 | 7.902 | 7.902 Mbytes
|
||||||
|
Step Time v_magnorm v_emag Temp Press TotEng
|
||||||
|
0 0 0.076558814 -5.1073764 100.00543 -552.75983 -2189.4486
|
||||||
|
10 0.001 0.074494403 -6.2746901 100.01038 -1571.7966 -2190.0317
|
||||||
|
20 0.002 0.072366265 -7.4280779 99.885587 -2535.9845 -2190.5874
|
||||||
|
30 0.003 0.070127018 -8.5667999 99.611653 -3445.9872 -2191.1169
|
||||||
|
40 0.004 0.067755946 -9.6899272 99.164813 -4302.5715 -2191.6215
|
||||||
|
50 0.005 0.065261592 -10.79648 98.520535 -5107.2841 -2192.103
|
||||||
|
60 0.006 0.062676613 -11.885341 97.657148 -5862.7198 -2192.5638
|
||||||
|
70 0.007 0.060046709 -12.955115 96.558718 -6572.0571 -2193.0064
|
||||||
|
80 0.008 0.057417313 -14.004096 95.216748 -7238.1396 -2193.4327
|
||||||
|
90 0.009 0.054822275 -15.030416 93.630634 -7862.5226 -2193.8437
|
||||||
|
100 0.01 0.052277835 -16.032345 91.80711 -8445.2646 -2194.2391
|
||||||
|
110 0.011 0.049783153 -17.008652 89.759163 -8985.5937 -2194.6181
|
||||||
|
120 0.012 0.047326373 -17.958895 87.504922 -9483.1141 -2194.98
|
||||||
|
130 0.013 0.044893289 -18.883574 85.066818 -9938.8838 -2195.3247
|
||||||
|
140 0.014 0.042474822 -19.784052 82.471014 -10355.911 -2195.6533
|
||||||
|
150 0.015 0.040070404 -20.662271 79.746901 -10739.081 -2195.9677
|
||||||
|
160 0.016 0.037686856 -21.520294 76.926428 -11094.793 -2196.2709
|
||||||
|
170 0.017 0.035334961 -22.359822 74.043181 -11430.247 -2196.5659
|
||||||
|
180 0.018 0.033026799 -23.181822 71.131269 -11752.268 -2196.8556
|
||||||
|
190 0.019 0.030775544 -23.986406 68.224204 -12065.774 -2197.1412
|
||||||
|
200 0.02 0.028597121 -24.773013 65.353995 -12372.712 -2197.4226
|
||||||
|
210 0.021 0.026511775 -25.540835 62.55053 -12672.055 -2197.6975
|
||||||
|
220 0.022 0.02454383 -26.289327 59.841288 -12961.112 -2197.9631
|
||||||
|
230 0.023 0.02271918 -27.018625 57.251361 -13237.544 -2198.2165
|
||||||
|
240 0.024 0.021061271 -27.729714 54.80373 -13501.028 -2198.4564
|
||||||
|
250 0.025 0.019587072 -28.42449 52.519717 -13754.325 -2198.6833
|
||||||
|
260 0.026 0.018304494 -29.105398 50.419388 -14002.718 -2198.8994
|
||||||
|
270 0.027 0.017211977 -29.775134 48.521812 -14253.089 -2199.1079
|
||||||
|
280 0.028 0.016300002 -30.436204 46.845075 -14512.437 -2199.3119
|
||||||
|
290 0.029 0.015553519 -31.090499 45.405985 -14786.53 -2199.5143
|
||||||
|
300 0.03 0.014954102 -31.739026 44.219544 -15079.165 -2199.7168
|
||||||
|
310 0.031 0.014481189 -32.381585 43.298175 -15391.531 -2199.9198
|
||||||
|
320 0.032 0.014112494 -33.016984 42.650874 -15722.828 -2200.1226
|
||||||
|
330 0.033 0.013824206 -33.643289 42.282535 -16070.874 -2200.324
|
||||||
|
340 0.034 0.013591568 -34.258323 42.19365 -16433.065 -2200.5226
|
||||||
|
350 0.035 0.013390035 -34.860184 42.380506 -16807.186 -2200.7174
|
||||||
|
360 0.036 0.01319679 -35.447655 42.835832 -17191.816 -2200.9077
|
||||||
|
370 0.037 0.012992271 -36.020512 43.549656 -17586.676 -2201.0935
|
||||||
|
380 0.038 0.012761486 -36.579332 44.510078 -17991.857 -2201.2754
|
||||||
|
390 0.039 0.012494918 -37.125414 45.703757 -18407.738 -2201.4538
|
||||||
|
400 0.04 0.0121888 -37.660321 47.115967 -18834.276 -2201.6292
|
||||||
|
410 0.041 0.011844474 -38.185489 48.730291 -19270.674 -2201.8019
|
||||||
|
420 0.042 0.011466715 -38.70192 50.528119 -19715.276 -2201.9716
|
||||||
|
430 0.043 0.011061388 -39.21005 52.488204 -20165.66 -2202.1377
|
||||||
|
440 0.044 0.010633241 -39.709778 54.586528 -20618.997 -2202.2998
|
||||||
|
450 0.045 0.010184696 -40.200724 56.79654 -21072.538 -2202.4571
|
||||||
|
460 0.046 0.0097161044 -40.682449 59.089699 -21523.873 -2202.6094
|
||||||
|
470 0.047 0.0092271788 -41.154614 61.436133 -21970.922 -2202.7565
|
||||||
|
480 0.048 0.0087187266 -41.617256 63.805414 -22412.32 -2202.8989
|
||||||
|
490 0.049 0.0081937768 -42.070708 66.167399 -22847.061 -2203.037
|
||||||
|
500 0.05 0.0076576327 -42.51563 68.493235 -23274.619 -2203.172
|
||||||
|
510 0.051 0.0071170477 -42.952841 70.756444 -23694.559 -2203.3046
|
||||||
|
520 0.052 0.006579078 -43.383338 72.933996 -24106.717 -2203.4358
|
||||||
|
530 0.053 0.006050144 -43.807962 75.007131 -24510.338 -2203.5662
|
||||||
|
540 0.054 0.0055354475 -44.227552 76.961803 -24904.495 -2203.6957
|
||||||
|
550 0.055 0.0050386503 -44.64268 78.788647 -25287.341 -2203.8241
|
||||||
|
560 0.056 0.0045617699 -45.053996 80.4825 -25657.11 -2203.9504
|
||||||
|
570 0.057 0.0041054334 -45.461923 82.041527 -26011.443 -2204.0737
|
||||||
|
580 0.058 0.003669689 -45.866895 83.466142 -26348.265 -2204.1931
|
||||||
|
590 0.059 0.0032553824 -46.269219 84.757926 -26665.834 -2204.3077
|
||||||
|
600 0.06 0.0028655752 -46.669125 85.918711 -26963.24 -2204.4173
|
||||||
|
610 0.061 0.0025060765 -47.066641 86.95 -27240.331 -2204.5218
|
||||||
|
620 0.062 0.0021839971 -47.461566 87.852838 -27497.728 -2204.6218
|
||||||
|
630 0.063 0.0019039581 -47.853462 88.628142 -27736.503 -2204.7177
|
||||||
|
640 0.064 0.0016633855 -48.241747 89.277364 -27957.91 -2204.81
|
||||||
|
650 0.065 0.0014502904 -48.625803 89.803307 -28163.11 -2204.899
|
||||||
|
660 0.066 0.0012463786 -49.005026 90.210807 -28352.881 -2204.9847
|
||||||
|
670 0.067 0.0010345087 -49.378935 90.507107 -28527.721 -2205.0668
|
||||||
|
680 0.068 0.00080788134 -49.747325 90.701795 -28688.395 -2205.1453
|
||||||
|
690 0.069 0.000586442 -50.110227 90.80636 -28836.094 -2205.22
|
||||||
|
700 0.07 0.00046855102 -50.467799 90.833539 -28972.361 -2205.2911
|
||||||
|
710 0.071 0.00061091693 -50.82044 90.796649 -29099.44 -2205.3592
|
||||||
|
720 0.072 0.00094960177 -51.168606 90.709122 -29219.676 -2205.4249
|
||||||
|
730 0.073 0.0013742455 -51.512913 90.584346 -29335.643 -2205.4887
|
||||||
|
740 0.074 0.0018397629 -51.853957 90.435783 -29449.521 -2205.5511
|
||||||
|
750 0.075 0.0023216474 -52.192407 90.277231 -29563.316 -2205.6124
|
||||||
|
760 0.076 0.0028000512 -52.528883 90.123061 -29678.726 -2205.6729
|
||||||
|
770 0.077 0.0032569295 -52.863859 89.98824 -29797.079 -2205.7329
|
||||||
|
780 0.078 0.0036765431 -53.197843 89.888047 -29919.964 -2205.7925
|
||||||
|
790 0.079 0.0040467094 -53.530921 89.837568 -30048.271 -2205.8521
|
||||||
|
800 0.08 0.0043597837 -53.862938 89.850978 -30182.622 -2205.9119
|
||||||
|
810 0.081 0.0046129296 -54.193489 89.940884 -30323.293 -2205.9718
|
||||||
|
820 0.082 0.0048076151 -54.522077 90.117797 -30470.468 -2206.0321
|
||||||
|
830 0.083 0.004948533 -54.84813 90.389814 -30624.056 -2206.0926
|
||||||
|
840 0.084 0.0050423324 -55.171024 90.762454 -30783.658 -2206.1532
|
||||||
|
850 0.085 0.0050965581 -55.490357 91.238681 -30949.141 -2206.2139
|
||||||
|
860 0.086 0.0051190641 -55.805904 91.818973 -31120.5 -2206.2745
|
||||||
|
870 0.087 0.0051180301 -56.117429 92.501449 -31297.412 -2206.3349
|
||||||
|
880 0.088 0.0051024116 -56.424751 93.281992 -31479.436 -2206.3949
|
||||||
|
890 0.089 0.005082454 -56.727832 94.154367 -31666.293 -2206.4544
|
||||||
|
900 0.09 0.0050697645 -57.026442 95.110386 -31857.043 -2206.513
|
||||||
|
910 0.091 0.0050765431 -57.320291 96.140056 -32050.436 -2206.5703
|
||||||
|
920 0.092 0.0051139309 -57.609075 97.231838 -32245.079 -2206.6257
|
||||||
|
930 0.093 0.0051899535 -57.89236 98.372982 -32439.141 -2206.6788
|
||||||
|
940 0.094 0.0053078572 -58.169742 99.54995 -32630.727 -2206.7288
|
||||||
|
950 0.095 0.0054654923 -58.44083 100.74893 -32817.882 -2206.7752
|
||||||
|
960 0.096 0.0056558757 -58.705483 101.95638 -32999.116 -2206.8176
|
||||||
|
970 0.097 0.0058685513 -58.963698 103.15953 -33173.159 -2206.8557
|
||||||
|
980 0.098 0.0060912487 -59.215624 104.34681 -33338.961 -2206.8893
|
||||||
|
990 0.099 0.0063114886 -59.461806 105.50819 -33496.345 -2206.9188
|
||||||
|
1000 0.1 0.0065179843 -59.702883 106.63524 -33645.259 -2206.9444
|
||||||
|
Loop time of 5.20295 on 1 procs for 1000 steps with 500 atoms
|
||||||
|
|
||||||
|
Performance: 1.661 ns/day, 14.453 hours/ns, 192.199 timesteps/s
|
||||||
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 2.6241 | 2.6241 | 2.6241 | 0.0 | 50.43
|
||||||
|
Neigh | 0.01424 | 0.01424 | 0.01424 | 0.0 | 0.27
|
||||||
|
Comm | 0.041207 | 0.041207 | 0.041207 | 0.0 | 0.79
|
||||||
|
Output | 0.0090086 | 0.0090086 | 0.0090086 | 0.0 | 0.17
|
||||||
|
Modify | 2.5084 | 2.5084 | 2.5084 | 0.0 | 48.21
|
||||||
|
Other | | 0.006008 | | | 0.12
|
||||||
|
|
||||||
|
Nlocal: 500 ave 500 max 500 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 2442 ave 2442 max 2442 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 27581 ave 27581 max 27581 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 55162 ave 55162 max 55162 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 55162
|
||||||
|
Ave neighs/atom = 110.324
|
||||||
|
Neighbor list builds = 7
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:05
|
||||||
|
|
@ -0,0 +1,219 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# hcp cobalt in a 3d periodic box
|
||||||
|
|
||||||
|
clear
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice hcp 2.5071
|
||||||
|
Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
|
||||||
|
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 500 atoms
|
||||||
|
create_atoms CPU = 0.00101995 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for hcp cobalt
|
||||||
|
|
||||||
|
mass 1 58.93
|
||||||
|
|
||||||
|
set group all spin/random 31 1.72
|
||||||
|
500 settings made for spin/random
|
||||||
|
#set group all spin 1.72 0.0 0.0 1.0
|
||||||
|
velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
|
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
|
||||||
|
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||||
|
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||||
|
pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567
|
||||||
|
#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
#fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
|
||||||
|
fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
|
||||||
|
#fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
fix 2 all langevin/spin 0.0 0.1 21
|
||||||
|
fix 3 all nve/spin lattice moving
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo_style custom step time v_magnorm v_emag temp press etotal
|
||||||
|
thermo 10
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 10 steps, delay 20 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6.59954
|
||||||
|
ghost atom cutoff = 6.59954
|
||||||
|
binsize = 3.29977, bins = 4 7 7
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||||
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: halffull/newton
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(2) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 7.814 | 7.814 | 7.815 Mbytes
|
||||||
|
Step Time v_magnorm v_emag Temp Press TotEng
|
||||||
|
0 0 0.076558814 -5.1073764 100.00543 -552.75983 -2190.3478
|
||||||
|
10 0.001 0.074494512 -6.2728301 99.980769 -1570.0726 -2191.5261
|
||||||
|
20 0.002 0.072367013 -7.4259977 99.847801 -2531.5119 -2192.6655
|
||||||
|
30 0.003 0.070129365 -8.566306 99.586282 -3438.1309 -2193.7672
|
||||||
|
40 0.004 0.067761178 -9.6929189 99.171132 -4291.017 -2194.8323
|
||||||
|
50 0.005 0.065270916 -10.8048 98.575397 -5091.9111 -2195.8628
|
||||||
|
60 0.006 0.062690557 -11.900573 97.773618 -5843.4528 -2196.8612
|
||||||
|
70 0.007 0.060064592 -12.978381 96.745047 -6548.726 -2197.8306
|
||||||
|
80 0.008 0.05743694 -14.035923 95.476292 -7210.2954 -2198.773
|
||||||
|
90 0.009 0.054839883 -15.07074 93.963026 -7829.4252 -2199.689
|
||||||
|
100 0.01 0.052288504 -16.08066 92.210482 -8405.9983 -2200.5773
|
||||||
|
110 0.011 0.049782155 -17.064251 90.232741 -8939.3051 -2201.4357
|
||||||
|
120 0.012 0.047311759 -18.021135 88.051042 -9429.1353 -2202.2626
|
||||||
|
130 0.013 0.044869196 -18.952065 85.691573 -9876.5628 -2203.0575
|
||||||
|
140 0.014 0.042453961 -19.858739 83.18315 -10284.249 -2203.8215
|
||||||
|
150 0.015 0.040074171 -20.743348 80.555177 -10656.417 -2204.5569
|
||||||
|
160 0.016 0.037742459 -21.608 77.836156 -10998.818 -2205.2677
|
||||||
|
170 0.017 0.035470168 -22.454209 75.052994 -11318.525 -2205.9587
|
||||||
|
180 0.018 0.033263447 -23.282658 72.231211 -11623.118 -2206.6354
|
||||||
|
190 0.019 0.031122821 -24.093311 69.395936 -11919.248 -2207.3023
|
||||||
|
200 0.02 0.029045634 -24.88579 66.573223 -12211.306 -2207.9613
|
||||||
|
210 0.021 0.027029857 -25.659817 63.791041 -12500.812 -2208.6115
|
||||||
|
220 0.022 0.025077742 -26.415541 61.079413 -12787.018 -2209.2498
|
||||||
|
230 0.023 0.023198048 -27.153652 58.469604 -13068.277 -2209.8722
|
||||||
|
240 0.024 0.02140599 -27.875313 55.992687 -13343.621 -2210.4756
|
||||||
|
250 0.025 0.019720922 -28.581973 53.678031 -13613.86 -2211.0588
|
||||||
|
260 0.026 0.018162738 -29.275283 51.552191 -13882.15 -2211.6232
|
||||||
|
270 0.027 0.016748514 -29.956802 49.638467 -14153.137 -2212.1718
|
||||||
|
280 0.028 0.01549075 -30.628043 47.957071 -14432.246 -2212.7087
|
||||||
|
290 0.029 0.014397611 -31.290177 46.525552 -14724.005 -2213.2371
|
||||||
|
300 0.03 0.013474315 -31.943984 45.359085 -15031.315 -2213.759
|
||||||
|
310 0.031 0.012723957 -32.589853 44.47023 -15355.595 -2214.275
|
||||||
|
320 0.032 0.012146358 -33.227585 43.868153 -15696.845 -2214.7851
|
||||||
|
330 0.033 0.011734827 -33.856656 43.557623 -16054.887 -2215.289
|
||||||
|
340 0.034 0.011472508 -34.476313 43.538346 -16429.77 -2215.7871
|
||||||
|
350 0.035 0.011330772 -35.085716 43.805034 -16821.627 -2216.2802
|
||||||
|
360 0.036 0.011271169 -35.684147 44.348312 -17230.21 -2216.7687
|
||||||
|
370 0.037 0.01125027 -36.271215 45.156046 -17654.485 -2217.2524
|
||||||
|
380 0.038 0.011225354 -36.847053 46.214576 -18092.623 -2217.7301
|
||||||
|
390 0.039 0.011159026 -37.412284 47.509345 -18542.156 -2218.2003
|
||||||
|
400 0.04 0.011022073 -37.967916 49.024843 -19000.554 -2218.6614
|
||||||
|
410 0.041 0.01079477 -38.515123 50.744046 -19465.713 -2219.1128
|
||||||
|
420 0.042 0.010467095 -39.054921 52.647653 -19935.873 -2219.5544
|
||||||
|
430 0.043 0.010038219 -39.588034 54.713405 -20409.666 -2219.9869
|
||||||
|
440 0.044 0.0095155267 -40.114703 56.915658 -20885.556 -2220.4109
|
||||||
|
450 0.045 0.0089134996 -40.634722 59.225397 -21361.621 -2220.8268
|
||||||
|
460 0.046 0.0082528918 -41.147681 61.610799 -21835.762 -2221.2347
|
||||||
|
470 0.047 0.0075606723 -41.653088 64.038349 -22305.687 -2221.6343
|
||||||
|
480 0.048 0.0068707613 -42.150486 66.474377 -22768.948 -2222.0253
|
||||||
|
490 0.049 0.0062249854 -42.639704 68.886721 -23223.418 -2222.4076
|
||||||
|
500 0.05 0.0056723593 -43.120772 71.24617 -23667.077 -2222.7814
|
||||||
|
510 0.051 0.00526312 -43.59404 73.527392 -24098.459 -2223.147
|
||||||
|
520 0.052 0.0050342241 -44.059917 75.709206 -24516.163 -2223.5051
|
||||||
|
530 0.053 0.0049906301 -44.518898 77.774314 -24919.192 -2223.8564
|
||||||
|
540 0.054 0.0050976586 -44.971364 79.708763 -25306.611 -2224.2014
|
||||||
|
550 0.055 0.0052941974 -45.417577 81.501347 -25677.67 -2224.5405
|
||||||
|
560 0.056 0.0055157717 -45.857628 83.143173 -26031.673 -2224.8736
|
||||||
|
570 0.057 0.0057113414 -46.291426 84.627457 -26367.904 -2225.2003
|
||||||
|
580 0.058 0.0058493207 -46.718709 85.949497 -26685.6 -2225.52
|
||||||
|
590 0.059 0.0059162201 -47.139052 87.10679 -26984.124 -2225.8316
|
||||||
|
600 0.06 0.0059118584 -47.551892 88.099176 -27263.145 -2226.1347
|
||||||
|
610 0.061 0.005843747 -47.956571 88.928929 -27522.773 -2226.4287
|
||||||
|
620 0.062 0.0057222223 -48.352422 89.600763 -27763.549 -2226.7139
|
||||||
|
630 0.063 0.0055570967 -48.738876 90.12173 -27986.321 -2226.9905
|
||||||
|
640 0.064 0.0053558993 -49.115723 90.501081 -28192.238 -2227.2593
|
||||||
|
650 0.065 0.0051233209 -49.483122 90.750056 -28382.3 -2227.5205
|
||||||
|
660 0.066 0.0048614512 -49.841791 90.881635 -28557.623 -2227.7746
|
||||||
|
670 0.067 0.0045706003 -50.192974 90.910245 -28719.422 -2228.0219
|
||||||
|
680 0.068 0.0042506564 -50.538196 90.851397 -28868.809 -2228.2627
|
||||||
|
690 0.069 0.0039028575 -50.879364 90.721317 -29007.619 -2228.4973
|
||||||
|
700 0.07 0.0035319814 -51.218193 90.536521 -29137.623 -2228.7265
|
||||||
|
710 0.071 0.0031491486 -51.556251 90.313501 -29261.193 -2228.9511
|
||||||
|
720 0.072 0.0027758205 -51.894643 90.068503 -29380.924 -2229.1724
|
||||||
|
730 0.073 0.002449449 -52.233987 89.817462 -29499.606 -2229.3917
|
||||||
|
740 0.074 0.0022276613 -52.574465 89.57612 -29620.196 -2229.6103
|
||||||
|
750 0.075 0.0021767124 -52.915641 89.360246 -29744.882 -2229.829
|
||||||
|
760 0.076 0.0023310362 -53.256843 89.185838 -29875.573 -2230.0485
|
||||||
|
770 0.077 0.0026637349 -53.597197 89.069228 -30013.477 -2230.2685
|
||||||
|
780 0.078 0.0031129938 -53.93565 89.026943 -30158.812 -2230.4882
|
||||||
|
790 0.079 0.0036204667 -54.271339 89.075322 -30311.602 -2230.7066
|
||||||
|
800 0.08 0.0041448552 -54.603455 89.229912 -30471.244 -2230.9226
|
||||||
|
810 0.081 0.0046613106 -54.931421 89.504766 -30636.938 -2231.1352
|
||||||
|
820 0.082 0.0051580947 -55.255056 89.911726 -30808.087 -2231.3434
|
||||||
|
830 0.083 0.0056329652 -55.574491 90.459766 -30984.153 -2231.5469
|
||||||
|
840 0.084 0.0060893356 -55.890024 91.154456 -31164.372 -2231.7452
|
||||||
|
850 0.085 0.0065324419 -56.202052 91.997528 -31347.792 -2231.9379
|
||||||
|
860 0.086 0.0069661977 -56.511206 92.986622 -31533.977 -2232.1249
|
||||||
|
870 0.087 0.0073913051 -56.817814 94.115192 -31721.92 -2232.306
|
||||||
|
880 0.088 0.0078048547 -57.122061 95.372548 -31910.795 -2232.4809
|
||||||
|
890 0.089 0.008201165 -57.423984 96.744135 -32100.108 -2232.65
|
||||||
|
900 0.09 0.0085732702 -57.723377 98.212046 -32289.532 -2232.8136
|
||||||
|
910 0.091 0.0089144724 -58.019938 99.755667 -32479.154 -2232.9728
|
||||||
|
920 0.092 0.0092194916 -58.313266 101.35254 -32669.227 -2233.1285
|
||||||
|
930 0.093 0.0094849872 -58.602956 102.97932 -32860.091 -2233.2822
|
||||||
|
940 0.094 0.0097093572 -58.888668 104.61271 -33051.981 -2233.4348
|
||||||
|
950 0.095 0.0098920175 -59.169925 106.23045 -33244.279 -2233.5871
|
||||||
|
960 0.096 0.01003244 -59.44662 107.81212 -33436.562 -2233.7396
|
||||||
|
970 0.097 0.010129313 -59.718668 109.33976 -33627.714 -2233.8925
|
||||||
|
980 0.098 0.010180127 -59.986126 110.79823 -33816.218 -2234.0455
|
||||||
|
990 0.099 0.010181304 -60.24929 112.17528 -34000.522 -2234.1984
|
||||||
|
1000 0.1 0.01012881 -60.508632 113.46137 -34179.052 -2234.3508
|
||||||
|
Loop time of 2.93788 on 4 procs for 1000 steps with 500 atoms
|
||||||
|
|
||||||
|
Performance: 2.941 ns/day, 8.161 hours/ns, 340.381 timesteps/s
|
||||||
|
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.72349 | 0.73783 | 0.7554 | 1.3 | 25.11
|
||||||
|
Neigh | 0.00353 | 0.0036981 | 0.0038559 | 0.2 | 0.13
|
||||||
|
Comm | 0.12285 | 0.14476 | 0.16041 | 3.6 | 4.93
|
||||||
|
Output | 0.0046515 | 0.0047909 | 0.0050418 | 0.2 | 0.16
|
||||||
|
Modify | 2.0407 | 2.0439 | 2.0482 | 0.2 | 69.57
|
||||||
|
Other | | 0.00288 | | | 0.10
|
||||||
|
|
||||||
|
Nlocal: 125 ave 136 max 119 min
|
||||||
|
Histogram: 1 1 1 0 0 0 0 0 0 1
|
||||||
|
Nghost: 1324 ave 1331 max 1310 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 2 1
|
||||||
|
Neighs: 6897.25 ave 7552 max 6604 min
|
||||||
|
Histogram: 2 1 0 0 0 0 0 0 0 1
|
||||||
|
FullNghs: 13794.5 ave 15117 max 13164 min
|
||||||
|
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 55178
|
||||||
|
Ave neighs/atom = 110.356
|
||||||
|
Neighbor list builds = 7
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:02
|
||||||
|
|
@ -11,7 +11,7 @@ boundary p p p
|
||||||
atom_modify map array
|
atom_modify map array
|
||||||
|
|
||||||
lattice bcc 2.8665
|
lattice bcc 2.8665
|
||||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
region box block 0.0 12.0 0.0 12.0 0.0 12.0
|
||||||
create_box 1 box
|
create_box 1 box
|
||||||
create_atoms 1 box
|
create_atoms 1 box
|
||||||
|
|
||||||
|
|
@ -56,4 +56,4 @@ thermo 50
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
run 2000
|
run 100
|
||||||
|
|
|
||||||
|
|
@ -11,7 +11,7 @@ boundary p p p
|
||||||
atom_modify map array
|
atom_modify map array
|
||||||
|
|
||||||
lattice bcc 2.8665
|
lattice bcc 2.8665
|
||||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
region box block 0.0 12.0 0.0 12.0 0.0 12.0
|
||||||
create_box 1 box
|
create_box 1 box
|
||||||
create_atoms 1 box
|
create_atoms 1 box
|
||||||
|
|
||||||
|
|
@ -58,4 +58,4 @@ thermo 50
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
run 2000
|
run 100
|
||||||
|
|
|
||||||
|
|
@ -11,7 +11,7 @@ boundary p p p
|
||||||
atom_modify map array
|
atom_modify map array
|
||||||
|
|
||||||
lattice bcc 2.8665
|
lattice bcc 2.8665
|
||||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
region box block 0.0 12.0 0.0 12.0 0.0 12.0
|
||||||
create_box 1 box
|
create_box 1 box
|
||||||
create_atoms 1 box
|
create_atoms 1 box
|
||||||
|
|
||||||
|
|
@ -59,4 +59,4 @@ thermo 50
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
run 2000
|
run 100
|
||||||
|
|
|
||||||
|
|
@ -0,0 +1,125 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# bcc iron in a 3d periodic box
|
||||||
|
|
||||||
|
clear
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice bcc 2.8665
|
||||||
|
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
|
||||||
|
region box block 0.0 12.0 0.0 12.0 0.0 12.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 3456 atoms
|
||||||
|
create_atoms CPU = 0.000741005 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 55.845
|
||||||
|
set group all spin 2.2 -1.0 0.0 0.0
|
||||||
|
3456 settings made for spin
|
||||||
|
velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
|
pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/cut 8.0
|
||||||
|
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
|
||||||
|
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
|
||||||
|
pair_coeff * * spin/dipole/cut 8.0
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
|
fix 3 all nve/spin lattice moving
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
# compute and output options
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magx equal c_out_mag[1]
|
||||||
|
variable magy equal c_out_mag[2]
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 10 steps, delay 20 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 8.1
|
||||||
|
ghost atom cutoff = 8.1
|
||||||
|
binsize = 4.05, bins = 9 9 9
|
||||||
|
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||||
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: halffull/newton
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(2) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(3) pair spin/dipole/cut, perpetual, copy from (2)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 13.4 | 13.4 | 13.4 Mbytes
|
||||||
|
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
|
||||||
|
0 0 -1 0 0 1 1.0737264e-35 -768.37511 -15175.868 -15131.207
|
||||||
|
50 0.005 -1 -2.7722752e-10 -2.1828666e-10 1 6.8846921e-09 -768.35793 -15174.244 -15131.215
|
||||||
|
100 0.01 -1 -2.0983066e-09 -1.7330951e-09 1 1.0038885e-08 -768.30868 -15169.656 -15131.24
|
||||||
|
Loop time of 7.86359 on 1 procs for 100 steps with 3456 atoms
|
||||||
|
|
||||||
|
Performance: 0.110 ns/day, 218.433 hours/ns, 12.717 timesteps/s
|
||||||
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 3.6134 | 3.6134 | 3.6134 | 0.0 | 45.95
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.014062 | 0.014062 | 0.014062 | 0.0 | 0.18
|
||||||
|
Output | 0.006057 | 0.006057 | 0.006057 | 0.0 | 0.08
|
||||||
|
Modify | 4.226 | 4.226 | 4.226 | 0.0 | 53.74
|
||||||
|
Other | | 0.004064 | | | 0.05
|
||||||
|
|
||||||
|
Nlocal: 3456 ave 3456 max 3456 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 7289 ave 7289 max 7289 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 290304 ave 290304 max 290304 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 580608 ave 580608 max 580608 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 580608
|
||||||
|
Ave neighs/atom = 168
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:07
|
||||||
|
|
@ -0,0 +1,125 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# bcc iron in a 3d periodic box
|
||||||
|
|
||||||
|
clear
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice bcc 2.8665
|
||||||
|
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
|
||||||
|
region box block 0.0 12.0 0.0 12.0 0.0 12.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 3456 atoms
|
||||||
|
create_atoms CPU = 0.00090003 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 55.845
|
||||||
|
set group all spin 2.2 -1.0 0.0 0.0
|
||||||
|
3456 settings made for spin
|
||||||
|
velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
|
pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/cut 8.0
|
||||||
|
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
|
||||||
|
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
|
||||||
|
pair_coeff * * spin/dipole/cut 8.0
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
|
fix 3 all nve/spin lattice moving
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
# compute and output options
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magx equal c_out_mag[1]
|
||||||
|
variable magy equal c_out_mag[2]
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 10 steps, delay 20 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 8.1
|
||||||
|
ghost atom cutoff = 8.1
|
||||||
|
binsize = 4.05, bins = 9 9 9
|
||||||
|
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||||
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: halffull/newton
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(2) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(3) pair spin/dipole/cut, perpetual, copy from (2)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 9.217 | 9.217 | 9.217 Mbytes
|
||||||
|
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
|
||||||
|
0 0 -1 0 0 1 1.0737264e-35 -768.37511 -15560.055 -15515.394
|
||||||
|
50 0.005 -1 9.6204015e-11 -3.3767807e-10 1 6.6905249e-09 -768.35767 -15558.438 -15515.394
|
||||||
|
100 0.01 -1 7.8881609e-10 -2.7017321e-09 1 9.8111281e-09 -768.30769 -15553.868 -15515.394
|
||||||
|
Loop time of 2.29116 on 4 procs for 100 steps with 3456 atoms
|
||||||
|
|
||||||
|
Performance: 0.377 ns/day, 63.643 hours/ns, 43.646 timesteps/s
|
||||||
|
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.92259 | 0.92963 | 0.93393 | 0.4 | 40.57
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.02284 | 0.027597 | 0.035185 | 2.8 | 1.20
|
||||||
|
Output | 0.0018489 | 0.0018544 | 0.0018642 | 0.0 | 0.08
|
||||||
|
Modify | 1.3296 | 1.3303 | 1.3308 | 0.0 | 58.06
|
||||||
|
Other | | 0.001818 | | | 0.08
|
||||||
|
|
||||||
|
Nlocal: 864 ave 864 max 864 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 3785 ave 3785 max 3785 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 72576 ave 72576 max 72576 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 145152 ave 145152 max 145152 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 580608
|
||||||
|
Ave neighs/atom = 168
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:02
|
||||||
|
|
@ -0,0 +1,135 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# bcc iron in a 3d periodic box
|
||||||
|
|
||||||
|
clear
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice bcc 2.8665
|
||||||
|
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
|
||||||
|
region box block 0.0 12.0 0.0 12.0 0.0 12.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 3456 atoms
|
||||||
|
create_atoms CPU = 0.00166988 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 55.845
|
||||||
|
set group all spin 2.2 -1.0 0.0 0.0
|
||||||
|
3456 settings made for spin
|
||||||
|
velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
|
pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
|
||||||
|
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
|
||||||
|
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
|
||||||
|
pair_coeff * * spin/dipole/long 8.0
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
kspace_style ewald/dipole/spin 1.0e-4
|
||||||
|
|
||||||
|
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
|
fix 3 all nve/spin lattice moving
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
# compute and output options
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magx equal c_out_mag[1]
|
||||||
|
variable magy equal c_out_mag[2]
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
|
run 100
|
||||||
|
EwaldDipoleSpin initialization ...
|
||||||
|
using 12-bit tables for long-range coulomb (../kspace.cpp:323)
|
||||||
|
G vector (1/distance) = 0.324623
|
||||||
|
estimated absolute RMS force accuracy = 9.55526e-84
|
||||||
|
estimated relative force accuracy = 6.63576e-85
|
||||||
|
KSpace vectors: actual max1d max3d = 2084 10 4630
|
||||||
|
kxmax kymax kzmax = 10 10 10
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 10 steps, delay 20 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 8.1
|
||||||
|
ghost atom cutoff = 8.1
|
||||||
|
binsize = 4.05, bins = 9 9 9
|
||||||
|
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||||
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: halffull/newton
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(2) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(3) pair spin/dipole/long, perpetual, copy from (2)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 30.07 | 30.07 | 30.07 Mbytes
|
||||||
|
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
|
||||||
|
0 0 -1 0 0 1 2.5872886e-37 -767.88567 -15175.39 -15130.729
|
||||||
|
50 0.005 -1 4.3660916e-09 -2.1918692e-09 1 5.3480999e-10 -767.86847 -15173.766 -15130.738
|
||||||
|
100 0.01 -1 9.9854966e-09 -4.2823677e-09 1 2.3267629e-09 -767.81917 -15169.178 -15130.762
|
||||||
|
Loop time of 24.9345 on 1 procs for 100 steps with 3456 atoms
|
||||||
|
|
||||||
|
Performance: 0.035 ns/day, 692.624 hours/ns, 4.011 timesteps/s
|
||||||
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 4.8022 | 4.8022 | 4.8022 | 0.0 | 19.26
|
||||||
|
Kspace | 10.337 | 10.337 | 10.337 | 0.0 | 41.46
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.013856 | 0.013856 | 0.013856 | 0.0 | 0.06
|
||||||
|
Output | 0.007138 | 0.007138 | 0.007138 | 0.0 | 0.03
|
||||||
|
Modify | 9.7705 | 9.7705 | 9.7705 | 0.0 | 39.18
|
||||||
|
Other | | 0.004077 | | | 0.02
|
||||||
|
|
||||||
|
Nlocal: 3456 ave 3456 max 3456 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 7289 ave 7289 max 7289 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 290304 ave 290304 max 290304 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 580608 ave 580608 max 580608 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 580608
|
||||||
|
Ave neighs/atom = 168
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:25
|
||||||
|
|
@ -0,0 +1,135 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# bcc iron in a 3d periodic box
|
||||||
|
|
||||||
|
clear
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice bcc 2.8665
|
||||||
|
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
|
||||||
|
region box block 0.0 12.0 0.0 12.0 0.0 12.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 3456 atoms
|
||||||
|
create_atoms CPU = 0.00088191 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 55.845
|
||||||
|
set group all spin 2.2 -1.0 0.0 0.0
|
||||||
|
3456 settings made for spin
|
||||||
|
velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
|
pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
|
||||||
|
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
|
||||||
|
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
|
||||||
|
pair_coeff * * spin/dipole/long 8.0
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
kspace_style ewald/dipole/spin 1.0e-4
|
||||||
|
|
||||||
|
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
|
fix 3 all nve/spin lattice moving
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
# compute and output options
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magx equal c_out_mag[1]
|
||||||
|
variable magy equal c_out_mag[2]
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
|
run 100
|
||||||
|
EwaldDipoleSpin initialization ...
|
||||||
|
using 12-bit tables for long-range coulomb (../kspace.cpp:323)
|
||||||
|
G vector (1/distance) = 0.324623
|
||||||
|
estimated absolute RMS force accuracy = 9.29828e-84
|
||||||
|
estimated relative force accuracy = 6.4573e-85
|
||||||
|
KSpace vectors: actual max1d max3d = 2084 10 4630
|
||||||
|
kxmax kymax kzmax = 10 10 10
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 10 steps, delay 20 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 8.1
|
||||||
|
ghost atom cutoff = 8.1
|
||||||
|
binsize = 4.05, bins = 9 9 9
|
||||||
|
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||||
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: halffull/newton
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(2) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(3) pair spin/dipole/long, perpetual, copy from (2)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 25.89 | 25.89 | 25.89 Mbytes
|
||||||
|
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
|
||||||
|
0 0 -1 0 0 1 3.5107565e-37 -767.88567 -15559.577 -15514.916
|
||||||
|
50 0.005 -1 4.3196063e-09 -2.1966927e-09 1 5.1719577e-10 -767.86822 -15557.96 -15514.916
|
||||||
|
100 0.01 -1 9.7636593e-09 -4.3236953e-09 1 2.2443181e-09 -767.81819 -15553.39 -15514.916
|
||||||
|
Loop time of 6.80139 on 4 procs for 100 steps with 3456 atoms
|
||||||
|
|
||||||
|
Performance: 0.127 ns/day, 188.927 hours/ns, 14.703 timesteps/s
|
||||||
|
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 1.248 | 1.2649 | 1.2816 | 1.1 | 18.60
|
||||||
|
Kspace | 2.523 | 2.5743 | 2.6505 | 3.0 | 37.85
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.029461 | 0.087268 | 0.13754 | 13.0 | 1.28
|
||||||
|
Output | 0.0018618 | 0.001869 | 0.0018811 | 0.0 | 0.03
|
||||||
|
Modify | 2.8692 | 2.8709 | 2.8741 | 0.1 | 42.21
|
||||||
|
Other | | 0.002119 | | | 0.03
|
||||||
|
|
||||||
|
Nlocal: 864 ave 864 max 864 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 3785 ave 3785 max 3785 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 72576 ave 72576 max 72576 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 145152 ave 145152 max 145152 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 580608
|
||||||
|
Ave neighs/atom = 168
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:06
|
||||||
|
|
@ -0,0 +1,137 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# bcc iron in a 3d periodic box
|
||||||
|
|
||||||
|
clear
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice bcc 2.8665
|
||||||
|
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
|
||||||
|
region box block 0.0 12.0 0.0 12.0 0.0 12.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 3456 atoms
|
||||||
|
create_atoms CPU = 0.00166583 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 55.845
|
||||||
|
set group all spin 2.2 -1.0 0.0 0.0
|
||||||
|
3456 settings made for spin
|
||||||
|
velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
|
pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
|
||||||
|
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
|
||||||
|
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
|
||||||
|
pair_coeff * * spin/dipole/long 8.0
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
kspace_style pppm/dipole/spin 1.0e-4
|
||||||
|
kspace_modify compute yes
|
||||||
|
|
||||||
|
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
|
fix 3 all nve/spin lattice moving
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
# compute and output options
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magx equal c_out_mag[1]
|
||||||
|
variable magy equal c_out_mag[2]
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
|
run 100
|
||||||
|
PPPMDipoleSpin initialization ...
|
||||||
|
G vector (1/distance) = 0.329367
|
||||||
|
grid = 20 20 20
|
||||||
|
stencil order = 5
|
||||||
|
estimated absolute RMS force accuracy = 0.00175808
|
||||||
|
estimated relative force accuracy = 0.000122092
|
||||||
|
using double precision FFTs
|
||||||
|
3d grid and FFT values/proc = 15625 8000
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 10 steps, delay 20 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 8.1
|
||||||
|
ghost atom cutoff = 8.1
|
||||||
|
binsize = 4.05, bins = 9 9 9
|
||||||
|
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||||
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: halffull/newton
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(2) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(3) pair spin/dipole/long, perpetual, copy from (2)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 16.27 | 16.27 | 16.27 Mbytes
|
||||||
|
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
|
||||||
|
0 0 -1 0 0 1 3.7996771e-37 -767.89759 -15175.402 -15130.741
|
||||||
|
50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 5.1405121e-10 -767.88039 -15173.779 -15130.75
|
||||||
|
100 0.01 -1 7.3585728e-09 -3.8640878e-09 1 2.0194927e-09 -767.83109 -15169.191 -15130.774
|
||||||
|
Loop time of 15.3615 on 1 procs for 100 steps with 3456 atoms
|
||||||
|
|
||||||
|
Performance: 0.056 ns/day, 426.709 hours/ns, 6.510 timesteps/s
|
||||||
|
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 4.8418 | 4.8418 | 4.8418 | 0.0 | 31.52
|
||||||
|
Kspace | 0.66626 | 0.66626 | 0.66626 | 0.0 | 4.34
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.014248 | 0.014248 | 0.014248 | 0.0 | 0.09
|
||||||
|
Output | 0.0064788 | 0.0064788 | 0.0064788 | 0.0 | 0.04
|
||||||
|
Modify | 9.8279 | 9.8279 | 9.8279 | 0.0 | 63.98
|
||||||
|
Other | | 0.00478 | | | 0.03
|
||||||
|
|
||||||
|
Nlocal: 3456 ave 3456 max 3456 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 7289 ave 7289 max 7289 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 290304 ave 290304 max 290304 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 580608 ave 580608 max 580608 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 580608
|
||||||
|
Ave neighs/atom = 168
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:16
|
||||||
|
|
@ -0,0 +1,137 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# bcc iron in a 3d periodic box
|
||||||
|
|
||||||
|
clear
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice bcc 2.8665
|
||||||
|
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
|
||||||
|
region box block 0.0 12.0 0.0 12.0 0.0 12.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 3456 atoms
|
||||||
|
create_atoms CPU = 0.00123286 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 55.845
|
||||||
|
set group all spin 2.2 -1.0 0.0 0.0
|
||||||
|
3456 settings made for spin
|
||||||
|
velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
|
pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
|
||||||
|
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
|
||||||
|
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
|
||||||
|
pair_coeff * * spin/dipole/long 8.0
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
kspace_style pppm/dipole/spin 1.0e-4
|
||||||
|
kspace_modify compute yes
|
||||||
|
|
||||||
|
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
|
fix 3 all nve/spin lattice moving
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
# compute and output options
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magx equal c_out_mag[1]
|
||||||
|
variable magy equal c_out_mag[2]
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
|
run 100
|
||||||
|
PPPMDipoleSpin initialization ...
|
||||||
|
G vector (1/distance) = 0.329367
|
||||||
|
grid = 20 20 20
|
||||||
|
stencil order = 5
|
||||||
|
estimated absolute RMS force accuracy = 0.00175808
|
||||||
|
estimated relative force accuracy = 0.000122092
|
||||||
|
using double precision FFTs
|
||||||
|
3d grid and FFT values/proc = 5625 2000
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 10 steps, delay 20 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 8.1
|
||||||
|
ghost atom cutoff = 8.1
|
||||||
|
binsize = 4.05, bins = 9 9 9
|
||||||
|
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||||
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: halffull/newton
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(2) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(3) pair spin/dipole/long, perpetual, copy from (2)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes
|
||||||
|
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
|
||||||
|
0 0 -1 0 0 1 2.3173191e-37 -767.89759 -15559.59 -15514.929
|
||||||
|
50 0.005 -1 3.6593054e-09 -1.9379563e-09 1 4.9747018e-10 -767.88014 -15557.972 -15514.929
|
||||||
|
100 0.01 -1 7.3731919e-09 -3.8151563e-09 1 1.9544299e-09 -767.8301 -15553.402 -15514.929
|
||||||
|
Loop time of 4.4084 on 4 procs for 100 steps with 3456 atoms
|
||||||
|
|
||||||
|
Performance: 0.196 ns/day, 122.455 hours/ns, 22.684 timesteps/s
|
||||||
|
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 1.2326 | 1.2513 | 1.2693 | 1.3 | 28.38
|
||||||
|
Kspace | 0.22823 | 0.24585 | 0.26385 | 2.8 | 5.58
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.025352 | 0.028409 | 0.032299 | 1.6 | 0.64
|
||||||
|
Output | 0.001868 | 0.0018761 | 0.0018861 | 0.0 | 0.04
|
||||||
|
Modify | 2.8753 | 2.8788 | 2.8818 | 0.1 | 65.30
|
||||||
|
Other | | 0.002175 | | | 0.05
|
||||||
|
|
||||||
|
Nlocal: 864 ave 864 max 864 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 3785 ave 3785 max 3785 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 72576 ave 72576 max 72576 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 145152 ave 145152 max 145152 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 580608
|
||||||
|
Ave neighs/atom = 168
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:04
|
||||||
|
|
@ -19,8 +19,8 @@ create_atoms 1 box
|
||||||
|
|
||||||
mass 1 55.845
|
mass 1 55.845
|
||||||
|
|
||||||
#set group all spin/random 31 2.2
|
set group all spin/random 31 2.2
|
||||||
set group all spin 2.2 0.0 0.0 1.0
|
# set group all spin 2.2 0.0 0.0 1.0
|
||||||
velocity all create 100 4928459 rot yes dist gaussian
|
velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
|
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
|
||||||
|
|
@ -48,10 +48,10 @@ variable magnorm equal c_out_mag[4]
|
||||||
variable emag equal c_out_mag[5]
|
variable emag equal c_out_mag[5]
|
||||||
variable tmag equal c_out_mag[6]
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal
|
thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal
|
||||||
thermo 50
|
thermo 50
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
run 50000
|
run 1000
|
||||||
|
|
|
||||||
|
|
@ -52,9 +52,9 @@ thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe
|
||||||
thermo 50
|
thermo 50
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
run 2000
|
run 1000
|
||||||
# min_style spin
|
# min_style spin
|
||||||
# min_modify alpha_damp 1.0 discrete_factor 10
|
# min_modify alpha_damp 1.0 discrete_factor 10
|
||||||
# minimize 1.0e-16 1.0e-16 10000 10000
|
# minimize 1.0e-16 1.0e-16 10000 10000
|
||||||
|
|
|
||||||
|
|
@ -0,0 +1,136 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# bcc iron in a 3d periodic box
|
||||||
|
|
||||||
|
clear
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice bcc 2.8665
|
||||||
|
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
|
||||||
|
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 250 atoms
|
||||||
|
create_atoms CPU = 0.000422955 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 55.845
|
||||||
|
|
||||||
|
set group all spin/random 31 2.2
|
||||||
|
250 settings made for spin/random
|
||||||
|
# set group all spin 2.2 0.0 0.0 1.0
|
||||||
|
velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
|
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
|
||||||
|
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
|
||||||
|
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
||||||
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
|
fix 3 all nve/spin lattice moving
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
# compute and output options
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 10 steps, delay 20 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 5.77337
|
||||||
|
ghost atom cutoff = 5.77337
|
||||||
|
binsize = 2.88668, bins = 5 5 5
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||||
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: halffull/newton
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(2) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes
|
||||||
|
Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng
|
||||||
|
0 0 0.076456975 4554.5462 100.00358 -0.85791269 3.2186929 -1070.429 394.43342 -1067.2103
|
||||||
|
50 0.005 0.076456974 4658.383 96.663685 -0.86504718 3.1111957 -1070.3179 709.50826 -1067.2067
|
||||||
|
100 0.01 0.076456983 4744.1872 86.965803 -0.88035771 2.7990619 -1069.9981 1466.6938 -1067.1991
|
||||||
|
150 0.015 0.076456973 4794.5283 72.421197 -0.8996913 2.3309324 -1069.5203 2534.3867 -1067.1894
|
||||||
|
200 0.02 0.076456944 4707.6548 55.633188 -0.921682 1.7905973 -1068.969 3732.183 -1067.1784
|
||||||
|
250 0.025 0.076456953 4439.4697 39.802206 -0.94649004 1.2810649 -1068.447 4831.5559 -1067.166
|
||||||
|
300 0.03 0.076457027 4101.6694 27.882295 -0.97253854 0.8974133 -1068.0504 5612.0928 -1067.153
|
||||||
|
350 0.035 0.076457103 3860.1545 21.776538 -0.99708692 0.70089477 -1067.8416 5906.3057 -1067.1407
|
||||||
|
400 0.04 0.076457117 3765.5341 21.857102 -1.0190244 0.70348778 -1067.8332 5682.0053 -1067.1297
|
||||||
|
450 0.045 0.076457072 3739.9037 26.959407 -1.0389343 0.86770942 -1067.9875 5066.5077 -1067.1198
|
||||||
|
500 0.05 0.076457001 3730.8342 34.92521 -1.0582008 1.124095 -1068.2342 4279.2424 -1067.1101
|
||||||
|
550 0.055 0.076456962 3698.0556 43.405912 -1.0785156 1.397053 -1068.497 3533.4153 -1067.1
|
||||||
|
600 0.06 0.076456997 3560.947 50.544844 -1.102048 1.626825 -1068.715 2975.8479 -1067.0882
|
||||||
|
650 0.065 0.076457079 3341.7402 55.261218 -1.1296588 1.7786252 -1068.853 2683.3023 -1067.0744
|
||||||
|
700 0.07 0.076457136 3156.8448 57.25083 -1.1595102 1.8426624 -1068.9021 2640.5967 -1067.0595
|
||||||
|
750 0.075 0.076457132 3099.5181 56.934336 -1.1893875 1.8324758 -1068.877 2778.3261 -1067.0445
|
||||||
|
800 0.08 0.076457116 3132.9985 55.266343 -1.2181223 1.7787901 -1068.809 3020.1175 -1067.0302
|
||||||
|
850 0.085 0.076457116 3163.2943 53.376453 -1.2443326 1.7179626 -1068.735 3287.9042 -1067.0171
|
||||||
|
900 0.09 0.076457121 3168.063 52.279557 -1.2676425 1.6826581 -1068.6881 3504.7334 -1067.0054
|
||||||
|
950 0.095 0.076457122 3144.2102 52.667743 -1.2902335 1.6951522 -1068.6893 3622.1382 -1066.9941
|
||||||
|
1000 0.1 0.076457135 3061.0811 54.684094 -1.314147 1.76005 -1068.7422 3625.2935 -1066.9822
|
||||||
|
Loop time of 1.6779 on 1 procs for 1000 steps with 250 atoms
|
||||||
|
|
||||||
|
Performance: 5.149 ns/day, 4.661 hours/ns, 595.982 timesteps/s
|
||||||
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.78285 | 0.78285 | 0.78285 | 0.0 | 46.66
|
||||||
|
Neigh | 0.004487 | 0.004487 | 0.004487 | 0.0 | 0.27
|
||||||
|
Comm | 0.022926 | 0.022926 | 0.022926 | 0.0 | 1.37
|
||||||
|
Output | 0.003927 | 0.003927 | 0.003927 | 0.0 | 0.23
|
||||||
|
Modify | 0.86033 | 0.86033 | 0.86033 | 0.0 | 51.27
|
||||||
|
Other | | 0.003381 | | | 0.20
|
||||||
|
|
||||||
|
Nlocal: 250 ave 250 max 250 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1399 ave 1399 max 1399 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 7855 ave 7855 max 7855 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 15710 ave 15710 max 15710 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 15710
|
||||||
|
Ave neighs/atom = 62.84
|
||||||
|
Neighbor list builds = 6
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:01
|
||||||
|
|
@ -0,0 +1,136 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# bcc iron in a 3d periodic box
|
||||||
|
|
||||||
|
clear
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice bcc 2.8665
|
||||||
|
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
|
||||||
|
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 250 atoms
|
||||||
|
create_atoms CPU = 0.000705957 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 55.845
|
||||||
|
|
||||||
|
set group all spin/random 31 2.2
|
||||||
|
250 settings made for spin/random
|
||||||
|
# set group all spin 2.2 0.0 0.0 1.0
|
||||||
|
velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
|
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
|
||||||
|
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
|
||||||
|
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
||||||
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
|
fix 3 all nve/spin lattice moving
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
# compute and output options
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 10 steps, delay 20 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 5.77337
|
||||||
|
ghost atom cutoff = 5.77337
|
||||||
|
binsize = 2.88668, bins = 5 5 5
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||||
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: halffull/newton
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(2) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes
|
||||||
|
Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng
|
||||||
|
0 0 0.076456975 4554.5462 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392
|
||||||
|
50 0.005 0.076456995 4701.2004 96.298333 -0.85659448 3.0994366 -1070.7387 714.37866 -1067.6392
|
||||||
|
100 0.01 0.076457028 4794.5923 86.330828 -0.87003341 2.7786247 -1070.4179 1484.2951 -1067.6392
|
||||||
|
150 0.015 0.076457074 4836.9634 71.603402 -0.89006992 2.3046111 -1069.9438 2551.9258 -1067.6392
|
||||||
|
200 0.02 0.076457106 4754.5574 54.648817 -0.91124541 1.7589146 -1069.3981 3731.1494 -1067.6392
|
||||||
|
250 0.025 0.076457128 4502.135 38.599515 -0.93187522 1.2423553 -1068.8816 4804.619 -1067.6392
|
||||||
|
300 0.03 0.076457157 4176.7186 26.383018 -0.95082226 0.8491579 -1068.4884 5563.3287 -1067.6392
|
||||||
|
350 0.035 0.076457207 3955.5658 20.01039 -0.96826468 0.64404992 -1068.2833 5839.6479 -1067.6392
|
||||||
|
400 0.04 0.076457243 3887.9746 20.097682 -0.98706373 0.64685949 -1068.2861 5601.1255 -1067.6392
|
||||||
|
450 0.045 0.076457231 3868.5613 25.687511 -1.0095684 0.82677249 -1068.466 4974.0031 -1067.6392
|
||||||
|
500 0.05 0.076457204 3838.4905 34.604697 -1.0349855 1.113779 -1068.753 4157.1837 -1067.6392
|
||||||
|
550 0.055 0.076457196 3775.1404 44.251809 -1.0609123 1.4242788 -1069.0635 3357.1 -1067.6392
|
||||||
|
600 0.06 0.076457188 3604.8828 52.475202 -1.0880854 1.6889551 -1069.3282 2752.0424 -1067.6392
|
||||||
|
650 0.065 0.07645718 3345.5894 57.926479 -1.1179657 1.8644087 -1069.5036 2467.7403 -1067.6392
|
||||||
|
700 0.07 0.076457185 3138.2001 60.030548 -1.1469999 1.9321298 -1069.5714 2510.1752 -1067.6392
|
||||||
|
750 0.075 0.07645719 3074.9626 59.122504 -1.1721939 1.9029037 -1069.5421 2788.7489 -1067.6392
|
||||||
|
800 0.08 0.076457195 3103.5294 56.349146 -1.1949365 1.813641 -1069.4529 3192.5158 -1067.6392
|
||||||
|
850 0.085 0.076457199 3164.2317 53.154464 -1.2164642 1.7108177 -1069.35 3602.931 -1067.6392
|
||||||
|
900 0.09 0.076457199 3228.1358 50.837416 -1.2366018 1.6362417 -1069.2755 3917.0758 -1067.6392
|
||||||
|
950 0.095 0.076457222 3247.5532 50.234549 -1.2539657 1.6168379 -1069.2561 4059.9275 -1067.6392
|
||||||
|
1000 0.1 0.076457266 3208.3875 51.592727 -1.2671834 1.6605519 -1069.2998 4001.4995 -1067.6392
|
||||||
|
Loop time of 1.47769 on 4 procs for 1000 steps with 250 atoms
|
||||||
|
|
||||||
|
Performance: 5.847 ns/day, 4.105 hours/ns, 676.731 timesteps/s
|
||||||
|
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.21791 | 0.22724 | 0.23568 | 1.4 | 15.38
|
||||||
|
Neigh | 0.001137 | 0.0011771 | 0.0012221 | 0.1 | 0.08
|
||||||
|
Comm | 0.066727 | 0.074288 | 0.083826 | 2.3 | 5.03
|
||||||
|
Output | 0.0017431 | 0.0017657 | 0.0018256 | 0.1 | 0.12
|
||||||
|
Modify | 1.1707 | 1.1718 | 1.1725 | 0.1 | 79.30
|
||||||
|
Other | | 0.001427 | | | 0.10
|
||||||
|
|
||||||
|
Nlocal: 62.5 ave 66 max 60 min
|
||||||
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||||
|
Nghost: 844 ave 857 max 829 min
|
||||||
|
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||||
|
Neighs: 1962.5 ave 2096 max 1855 min
|
||||||
|
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||||
|
FullNghs: 3925 ave 4139 max 3766 min
|
||||||
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 15700
|
||||||
|
Ave neighs/atom = 62.8
|
||||||
|
Neighbor list builds = 6
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:01
|
||||||
|
|
@ -0,0 +1,139 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# bcc iron in a 3d periodic box
|
||||||
|
|
||||||
|
clear
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice bcc 2.8665
|
||||||
|
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
|
||||||
|
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 250 atoms
|
||||||
|
create_atoms CPU = 0.00101709 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 55.845
|
||||||
|
set group all spin 2.2 -1.0 0.0 0.0
|
||||||
|
250 settings made for spin
|
||||||
|
velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
|
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
|
||||||
|
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
|
||||||
|
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
|
fix 3 all nve/spin lattice moving
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
# compute and output options
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magx equal c_out_mag[1]
|
||||||
|
variable magy equal c_out_mag[2]
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 10 steps, delay 20 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 5.77337
|
||||||
|
ghost atom cutoff = 5.77337
|
||||||
|
binsize = 2.88668, bins = 5 5 5
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||||
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: halffull/newton
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(2) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes
|
||||||
|
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
|
||||||
|
0 0 -1 0 0 1 0 -55.58269 -1097.7914 -1094.5727
|
||||||
|
50 0.005 -1 0 0 1 0 -55.581417 -1097.6764 -1094.5733
|
||||||
|
100 0.01 -1 0 0 1 0 -55.577759 -1097.35 -1094.5751
|
||||||
|
150 0.015 -1 0 0 1 0 -55.57219 -1096.8677 -1094.5779
|
||||||
|
200 0.02 -1 0 0 1 0 -55.565438 -1096.3163 -1094.5813
|
||||||
|
250 0.025 -1 0 0 1 0 -55.558379 -1095.7987 -1094.5848
|
||||||
|
300 0.03 -1 0 0 1 0 -55.551886 -1095.4103 -1094.5881
|
||||||
|
350 0.035 -1 0 0 1 0 -55.546675 -1095.2124 -1094.5907
|
||||||
|
400 0.04 -1 0 0 1 0 -55.543187 -1095.2153 -1094.5924
|
||||||
|
450 0.045 -1 0 0 1 0 -55.54154 -1095.379 -1094.5932
|
||||||
|
500 0.05 -1 0 0 1 0 -55.541574 -1095.633 -1094.5932
|
||||||
|
550 0.055 -1 0 0 1 0 -55.542941 -1095.9006 -1094.5925
|
||||||
|
600 0.06 -1 0 0 1 0 -55.545209 -1096.1205 -1094.5914
|
||||||
|
650 0.065 -1 0 0 1 0 -55.547951 -1096.2575 -1094.59
|
||||||
|
700 0.07 -1 0 0 1 0 -55.550801 -1096.3044 -1094.5886
|
||||||
|
750 0.075 -1 0 0 1 0 -55.553483 -1096.2778 -1094.5873
|
||||||
|
800 0.08 -1 0 0 1 0 -55.555816 -1096.2098 -1094.5861
|
||||||
|
850 0.085 -1 0 0 1 0 -55.557706 -1096.1372 -1094.5852
|
||||||
|
900 0.09 -1 0 0 1 0 -55.55913 -1096.0919 -1094.5844
|
||||||
|
950 0.095 -1 0 0 1 0 -55.560111 -1096.0925 -1094.584
|
||||||
|
1000 0.1 -1 0 0 1 0 -55.560705 -1096.1411 -1094.5837
|
||||||
|
Loop time of 1.74825 on 1 procs for 1000 steps with 250 atoms
|
||||||
|
|
||||||
|
Performance: 4.942 ns/day, 4.856 hours/ns, 571.999 timesteps/s
|
||||||
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.80384 | 0.80384 | 0.80384 | 0.0 | 45.98
|
||||||
|
Neigh | 0.004528 | 0.004528 | 0.004528 | 0.0 | 0.26
|
||||||
|
Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 1.31
|
||||||
|
Output | 0.0034568 | 0.0034568 | 0.0034568 | 0.0 | 0.20
|
||||||
|
Modify | 0.91007 | 0.91007 | 0.91007 | 0.0 | 52.06
|
||||||
|
Other | | 0.003404 | | | 0.19
|
||||||
|
|
||||||
|
Nlocal: 250 ave 250 max 250 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1415 ave 1415 max 1415 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 7873 ave 7873 max 7873 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 15746 ave 15746 max 15746 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 15746
|
||||||
|
Ave neighs/atom = 62.984
|
||||||
|
Neighbor list builds = 6
|
||||||
|
Dangerous builds = 0
|
||||||
|
# min_style spin
|
||||||
|
# min_modify alpha_damp 1.0 discrete_factor 10
|
||||||
|
# minimize 1.0e-16 1.0e-16 10000 10000
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:01
|
||||||
|
|
@ -1,9 +1,7 @@
|
||||||
LAMMPS (30 Apr 2019)
|
LAMMPS (30 Oct 2019)
|
||||||
using 1 OpenMP thread(s) per MPI task
|
|
||||||
# bcc iron in a 3d periodic box
|
# bcc iron in a 3d periodic box
|
||||||
|
|
||||||
clear
|
clear
|
||||||
using 1 OpenMP thread(s) per MPI task
|
|
||||||
units metal
|
units metal
|
||||||
atom_style spin
|
atom_style spin
|
||||||
|
|
||||||
|
|
@ -21,7 +19,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
|
||||||
1 by 2 by 2 MPI processor grid
|
1 by 2 by 2 MPI processor grid
|
||||||
create_atoms 1 box
|
create_atoms 1 box
|
||||||
Created 250 atoms
|
Created 250 atoms
|
||||||
create_atoms CPU = 0.000627756 secs
|
create_atoms CPU = 0.000651121 secs
|
||||||
|
|
||||||
# setting mass, mag. moments, and interactions for bcc iron
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
|
@ -40,7 +38,7 @@ fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1
|
||||||
fix_modify 1 energy yes
|
fix_modify 1 energy yes
|
||||||
fix 2 all langevin/spin 0.0 0.0 21
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
fix 3 all nve/spin lattice yes
|
fix 3 all nve/spin lattice moving
|
||||||
timestep 0.0001
|
timestep 0.0001
|
||||||
|
|
||||||
# compute and output options
|
# compute and output options
|
||||||
|
|
@ -61,9 +59,9 @@ thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe
|
||||||
thermo 50
|
thermo 50
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||||
|
|
||||||
run 2000
|
run 1000
|
||||||
Neighbor list info ...
|
Neighbor list info ...
|
||||||
update every 10 steps, delay 20 steps, check yes
|
update every 10 steps, delay 20 steps, check yes
|
||||||
max neighbors/atom: 2000, page size: 100000
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
|
@ -81,7 +79,7 @@ Neighbor list info ...
|
||||||
pair build: full/bin/atomonly
|
pair build: full/bin/atomonly
|
||||||
stencil: full/bin/3d
|
stencil: full/bin/3d
|
||||||
bin: standard
|
bin: standard
|
||||||
Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes
|
Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes
|
||||||
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
|
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
|
||||||
0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364
|
0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364
|
||||||
50 0.005 -1 0 0 1 0 -55.581457 -1125.4635 -1122.364
|
50 0.005 -1 0 0 1 0 -55.581457 -1125.4635 -1122.364
|
||||||
|
|
@ -104,53 +102,33 @@ Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
|
||||||
900 0.09 -1 0 0 1 0 -55.560147 -1123.8404 -1122.364
|
900 0.09 -1 0 0 1 0 -55.560147 -1123.8404 -1122.364
|
||||||
950 0.095 -1 0 0 1 0 -55.560992 -1123.8312 -1122.364
|
950 0.095 -1 0 0 1 0 -55.560992 -1123.8312 -1122.364
|
||||||
1000 0.1 -1 0 0 1 0 -55.561635 -1123.8853 -1122.364
|
1000 0.1 -1 0 0 1 0 -55.561635 -1123.8853 -1122.364
|
||||||
1050 0.105 -1 0 0 1 0 -55.562156 -1123.9898 -1122.364
|
Loop time of 1.5074 on 4 procs for 1000 steps with 250 atoms
|
||||||
1100 0.11 -1 0 0 1 0 -55.562594 -1124.1174 -1122.364
|
|
||||||
1150 0.115 -1 0 0 1 0 -55.562944 -1124.2349 -1122.364
|
|
||||||
1200 0.12 -1 0 0 1 0 -55.563163 -1124.3115 -1122.364
|
|
||||||
1250 0.125 -1 0 0 1 0 -55.563193 -1124.3273 -1122.364
|
|
||||||
1300 0.13 -1 0 0 1 0 -55.562982 -1124.2776 -1122.364
|
|
||||||
1350 0.135 -1 0 0 1 0 -55.562513 -1124.1744 -1122.364
|
|
||||||
1400 0.14 -1 0 0 1 0 -55.561812 -1124.0433 -1122.364
|
|
||||||
1450 0.145 -1 0 0 1 0 -55.560956 -1123.9169 -1122.364
|
|
||||||
1500 0.15 -1 0 0 1 0 -55.560057 -1123.8268 -1122.364
|
|
||||||
1550 0.155 -1 0 0 1 0 -55.559235 -1123.7951 -1122.364
|
|
||||||
1600 0.16 -1 0 0 1 0 -55.55859 -1123.8282 -1122.364
|
|
||||||
1650 0.165 -1 0 0 1 0 -55.558174 -1123.9155 -1122.364
|
|
||||||
1700 0.17 -1 0 0 1 0 -55.557974 -1124.0311 -1122.364
|
|
||||||
1750 0.175 -1 0 0 1 0 -55.557913 -1124.1409 -1122.364
|
|
||||||
1800 0.18 -1 0 0 1 0 -55.55788 -1124.212 -1122.364
|
|
||||||
1850 0.185 -1 0 0 1 0 -55.557753 -1124.2208 -1122.364
|
|
||||||
1900 0.19 -1 0 0 1 0 -55.557448 -1124.1596 -1122.364
|
|
||||||
1950 0.195 -1 0 0 1 0 -55.556942 -1124.0384 -1122.364
|
|
||||||
2000 0.2 -1 0 0 1 0 -55.556288 -1123.883 -1122.364
|
|
||||||
Loop time of 4.39485 on 4 procs for 2000 steps with 250 atoms
|
|
||||||
|
|
||||||
Performance: 3.932 ns/day, 6.104 hours/ns, 455.078 timesteps/s
|
Performance: 5.732 ns/day, 4.187 hours/ns, 663.393 timesteps/s
|
||||||
98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
MPI task timing breakdown:
|
MPI task timing breakdown:
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
---------------------------------------------------------------
|
---------------------------------------------------------------
|
||||||
Pair | 0.64527 | 0.6695 | 0.71114 | 3.3 | 15.23
|
Pair | 0.22156 | 0.23223 | 0.24219 | 1.5 | 15.41
|
||||||
Neigh | 0.0032711 | 0.0034365 | 0.0036387 | 0.3 | 0.08
|
Neigh | 0.0011292 | 0.0011852 | 0.0012362 | 0.1 | 0.08
|
||||||
Comm | 0.14872 | 0.19108 | 0.21485 | 6.1 | 4.35
|
Comm | 0.067507 | 0.076341 | 0.087237 | 2.6 | 5.06
|
||||||
Output | 0.40622 | 0.43119 | 0.45149 | 2.5 | 9.81
|
Output | 0.0015073 | 0.0015442 | 0.0015914 | 0.1 | 0.10
|
||||||
Modify | 3.0688 | 3.0921 | 3.1179 | 1.0 | 70.36
|
Modify | 1.1934 | 1.1947 | 1.1955 | 0.1 | 79.25
|
||||||
Other | | 0.007548 | | | 0.17
|
Other | | 0.001434 | | | 0.10
|
||||||
|
|
||||||
Nlocal: 62.5 ave 67 max 57 min
|
Nlocal: 62.5 ave 66 max 60 min
|
||||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||||
Nghost: 850.5 ave 856 max 847 min
|
Nghost: 848.25 ave 861 max 834 min
|
||||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||||
Neighs: 1968.75 ave 2101 max 1792 min
|
Neighs: 1962.75 ave 2087 max 1870 min
|
||||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||||
FullNghs: 3937.5 ave 4217 max 3583 min
|
FullNghs: 3925.5 ave 4138 max 3776 min
|
||||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||||
|
|
||||||
Total # of neighbors = 15750
|
Total # of neighbors = 15702
|
||||||
Ave neighs/atom = 63
|
Ave neighs/atom = 62.808
|
||||||
Neighbor list builds = 12
|
Neighbor list builds = 6
|
||||||
Dangerous builds = 0
|
Dangerous builds = 0
|
||||||
# min_style spin
|
# min_style spin
|
||||||
# min_modify alpha_damp 1.0 discrete_factor 10
|
# min_modify alpha_damp 1.0 discrete_factor 10
|
||||||
|
|
@ -158,4 +136,4 @@ Dangerous builds = 0
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
Total wall time: 0:00:04
|
Total wall time: 0:00:01
|
||||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -1,161 +0,0 @@
|
||||||
LAMMPS (30 Apr 2019)
|
|
||||||
using 1 OpenMP thread(s) per MPI task
|
|
||||||
# bcc iron in a 3d periodic box
|
|
||||||
|
|
||||||
clear
|
|
||||||
using 1 OpenMP thread(s) per MPI task
|
|
||||||
units metal
|
|
||||||
atom_style spin
|
|
||||||
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
# necessary for the serial algorithm (sametag)
|
|
||||||
atom_modify map array
|
|
||||||
|
|
||||||
lattice bcc 2.8665
|
|
||||||
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
|
|
||||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 250 atoms
|
|
||||||
create_atoms CPU = 0.0527296 secs
|
|
||||||
|
|
||||||
# setting mass, mag. moments, and interactions for bcc iron
|
|
||||||
|
|
||||||
mass 1 55.845
|
|
||||||
set group all spin 2.2 -1.0 0.0 0.0
|
|
||||||
250 settings made for spin
|
|
||||||
velocity all create 100 4928459 rot yes dist gaussian
|
|
||||||
|
|
||||||
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
|
|
||||||
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
|
|
||||||
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
|
|
||||||
neighbor 0.1 bin
|
|
||||||
neigh_modify every 10 check yes delay 20
|
|
||||||
|
|
||||||
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
|
|
||||||
fix_modify 1 energy yes
|
|
||||||
fix 2 all langevin/spin 0.0 0.0 21
|
|
||||||
|
|
||||||
fix 3 all nve/spin lattice yes
|
|
||||||
timestep 0.0001
|
|
||||||
|
|
||||||
# compute and output options
|
|
||||||
|
|
||||||
compute out_mag all spin
|
|
||||||
compute out_pe all pe
|
|
||||||
compute out_ke all ke
|
|
||||||
compute out_temp all temp
|
|
||||||
|
|
||||||
variable magx equal c_out_mag[1]
|
|
||||||
variable magy equal c_out_mag[2]
|
|
||||||
variable magz equal c_out_mag[3]
|
|
||||||
variable magnorm equal c_out_mag[4]
|
|
||||||
variable emag equal c_out_mag[5]
|
|
||||||
variable tmag equal c_out_mag[6]
|
|
||||||
|
|
||||||
thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
|
|
||||||
thermo 50
|
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
|
||||||
dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
|
||||||
|
|
||||||
run 2000
|
|
||||||
Neighbor list info ...
|
|
||||||
update every 10 steps, delay 20 steps, check yes
|
|
||||||
max neighbors/atom: 2000, page size: 100000
|
|
||||||
master list distance cutoff = 5.77337
|
|
||||||
ghost atom cutoff = 5.77337
|
|
||||||
binsize = 2.88668, bins = 5 5 5
|
|
||||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
||||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
|
||||||
attributes: half, newton on
|
|
||||||
pair build: halffull/newton
|
|
||||||
stencil: none
|
|
||||||
bin: none
|
|
||||||
(2) pair spin/exchange, perpetual
|
|
||||||
attributes: full, newton on
|
|
||||||
pair build: full/bin/atomonly
|
|
||||||
stencil: full/bin/3d
|
|
||||||
bin: standard
|
|
||||||
Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes
|
|
||||||
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
|
|
||||||
0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364
|
|
||||||
50 0.005 -1 0 0 1 0 -55.581417 -1125.4672 -1122.364
|
|
||||||
100 0.01 -1 0 0 1 0 -55.577759 -1125.1389 -1122.364
|
|
||||||
150 0.015 -1 0 0 1 0 -55.57219 -1124.6538 -1122.364
|
|
||||||
200 0.02 -1 0 0 1 0 -55.565438 -1124.099 -1122.364
|
|
||||||
250 0.025 -1 0 0 1 0 -55.558379 -1123.5779 -1122.364
|
|
||||||
300 0.03 -1 0 0 1 0 -55.551886 -1123.1862 -1122.364
|
|
||||||
350 0.035 -1 0 0 1 0 -55.546675 -1122.9858 -1122.364
|
|
||||||
400 0.04 -1 0 0 1 0 -55.543187 -1122.9869 -1122.364
|
|
||||||
450 0.045 -1 0 0 1 0 -55.54154 -1123.1498 -1122.364
|
|
||||||
500 0.05 -1 0 0 1 0 -55.541574 -1123.4037 -1122.364
|
|
||||||
550 0.055 -1 0 0 1 0 -55.542941 -1123.672 -1122.364
|
|
||||||
600 0.06 -1 0 0 1 0 -55.545209 -1123.8931 -1122.364
|
|
||||||
650 0.065 -1 0 0 1 0 -55.547951 -1124.0315 -1122.364
|
|
||||||
700 0.07 -1 0 0 1 0 -55.550801 -1124.0798 -1122.364
|
|
||||||
750 0.075 -1 0 0 1 0 -55.553483 -1124.0546 -1122.364
|
|
||||||
800 0.08 -1 0 0 1 0 -55.555816 -1123.9877 -1122.364
|
|
||||||
850 0.085 -1 0 0 1 0 -55.557706 -1123.916 -1122.364
|
|
||||||
900 0.09 -1 0 0 1 0 -55.55913 -1123.8714 -1122.364
|
|
||||||
950 0.095 -1 0 0 1 0 -55.560111 -1123.8726 -1122.364
|
|
||||||
1000 0.1 -1 0 0 1 0 -55.560705 -1123.9215 -1122.364
|
|
||||||
1050 0.105 -1 0 0 1 0 -55.560979 -1124.0049 -1122.364
|
|
||||||
1100 0.11 -1 0 0 1 0 -55.561005 -1124.0998 -1122.364
|
|
||||||
1150 0.115 -1 0 0 1 0 -55.560847 -1124.1802 -1122.364
|
|
||||||
1200 0.12 -1 0 0 1 0 -55.560562 -1124.2247 -1122.364
|
|
||||||
1250 0.125 -1 0 0 1 0 -55.560199 -1124.2224 -1122.364
|
|
||||||
1300 0.13 -1 0 0 1 0 -55.559804 -1124.1752 -1122.364
|
|
||||||
1350 0.135 -1 0 0 1 0 -55.559416 -1124.0977 -1122.364
|
|
||||||
1400 0.14 -1 0 0 1 0 -55.559073 -1124.0124 -1122.364
|
|
||||||
1450 0.145 -1 0 0 1 0 -55.558803 -1123.9437 -1122.364
|
|
||||||
1500 0.15 -1 0 0 1 0 -55.558617 -1123.9107 -1122.364
|
|
||||||
1550 0.155 -1 0 0 1 0 -55.558503 -1123.9224 -1122.364
|
|
||||||
1600 0.16 -1 0 0 1 0 -55.558425 -1123.9749 -1122.364
|
|
||||||
1650 0.165 -1 0 0 1 0 -55.558323 -1124.0529 -1122.364
|
|
||||||
1700 0.17 -1 0 0 1 0 -55.558122 -1124.1331 -1122.364
|
|
||||||
1750 0.175 -1 0 0 1 0 -55.557751 -1124.1899 -1122.364
|
|
||||||
1800 0.18 -1 0 0 1 0 -55.557157 -1124.2023 -1122.364
|
|
||||||
1850 0.185 -1 0 0 1 0 -55.556326 -1124.1592 -1122.364
|
|
||||||
1900 0.19 -1 0 0 1 0 -55.555301 -1124.0633 -1122.364
|
|
||||||
1950 0.195 -1 0 0 1 0 -55.554178 -1123.9313 -1122.364
|
|
||||||
2000 0.2 -1 0 0 1 0 -55.553099 -1123.7904 -1122.364
|
|
||||||
Loop time of 254.052 on 1 procs for 2000 steps with 250 atoms
|
|
||||||
|
|
||||||
Performance: 0.068 ns/day, 352.850 hours/ns, 7.872 timesteps/s
|
|
||||||
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
||||||
|
|
||||||
MPI task timing breakdown:
|
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
|
||||||
---------------------------------------------------------------
|
|
||||||
Pair | 60.584 | 60.584 | 60.584 | 0.0 | 23.85
|
|
||||||
Neigh | 0.34793 | 0.34793 | 0.34793 | 0.0 | 0.14
|
|
||||||
Comm | 1.9994 | 1.9994 | 1.9994 | 0.0 | 0.79
|
|
||||||
Output | 126.24 | 126.24 | 126.24 | 0.0 | 49.69
|
|
||||||
Modify | 64.475 | 64.475 | 64.475 | 0.0 | 25.38
|
|
||||||
Other | | 0.4024 | | | 0.16
|
|
||||||
|
|
||||||
Nlocal: 250 ave 250 max 250 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 1419 ave 1419 max 1419 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 7878 ave 7878 max 7878 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 15756 ave 15756 max 15756 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 15756
|
|
||||||
Ave neighs/atom = 63.024
|
|
||||||
Neighbor list builds = 12
|
|
||||||
Dangerous builds = 0
|
|
||||||
# min_style spin
|
|
||||||
# min_modify alpha_damp 1.0 discrete_factor 10
|
|
||||||
# minimize 1.0e-16 1.0e-16 10000 10000
|
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
|
||||||
|
|
||||||
Total wall time: 0:04:16
|
|
||||||
|
|
@ -1,58 +1,57 @@
|
||||||
# fcc nickel in a 3d periodic box
|
# fcc nickel in a 3d periodic box
|
||||||
|
|
||||||
clear
|
clear
|
||||||
units metal
|
units metal
|
||||||
atom_style spin
|
atom_style spin
|
||||||
|
|
||||||
dimension 3
|
dimension 3
|
||||||
boundary p p p
|
boundary p p p
|
||||||
|
|
||||||
# necessary for the serial algorithm (sametag)
|
# necessary for the serial algorithm (sametag)
|
||||||
atom_modify map array
|
atom_modify map array
|
||||||
|
|
||||||
lattice fcc 3.524
|
lattice fcc 3.524
|
||||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||||
create_box 1 box
|
create_box 1 box
|
||||||
create_atoms 1 box
|
create_atoms 1 box
|
||||||
|
|
||||||
# setting mass, mag. moments, and interactions for cobalt
|
# setting mass, mag. moments, and interactions for cobalt
|
||||||
|
|
||||||
mass 1 58.69
|
mass 1 58.69
|
||||||
|
|
||||||
set group all spin/random 31 0.63
|
set group all spin/random 31 0.63
|
||||||
#set group all spin 0.63 0.0 0.0 1.0
|
#set group all spin 0.63 0.0 0.0 1.0
|
||||||
velocity all create 100 4928459 rot yes dist gaussian
|
velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||||
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
|
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
|
||||||
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
|
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
|
||||||
|
|
||||||
neighbor 0.1 bin
|
neighbor 0.1 bin
|
||||||
neigh_modify every 10 check yes delay 20
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
||||||
fix 2 all langevin/spin 0.0 0.0 21
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
fix 3 all nve/spin lattice moving
|
fix 3 all nve/spin lattice moving
|
||||||
timestep 0.0001
|
timestep 0.0001
|
||||||
|
|
||||||
# compute and output options
|
# compute and output options
|
||||||
|
|
||||||
compute out_mag all spin
|
compute out_mag all spin
|
||||||
compute out_pe all pe
|
compute out_pe all pe
|
||||||
compute out_ke all ke
|
compute out_ke all ke
|
||||||
compute out_temp all temp
|
compute out_temp all temp
|
||||||
|
|
||||||
variable magz equal c_out_mag[3]
|
variable magz equal c_out_mag[3]
|
||||||
variable magnorm equal c_out_mag[4]
|
variable magnorm equal c_out_mag[4]
|
||||||
variable emag equal c_out_mag[5]
|
variable emag equal c_out_mag[5]
|
||||||
variable tmag equal c_out_mag[6]
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
thermo_style custom step time v_magnorm v_emag temp v_tmag etotal
|
thermo_style custom step time v_magnorm v_emag temp v_tmag etotal
|
||||||
thermo 50
|
thermo 50
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
run 2000
|
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
|
|
||||||
|
|
@ -54,7 +54,7 @@ thermo_style custom step time v_magnorm v_emag temp v_tmag etotal
|
||||||
thermo 50
|
thermo 50
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
run 2000
|
run 1000
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -0,0 +1,136 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# fcc nickel in a 3d periodic box
|
||||||
|
|
||||||
|
clear
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice fcc 3.524
|
||||||
|
Lattice spacing in x,y,z = 3.524 3.524 3.524
|
||||||
|
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 500 atoms
|
||||||
|
create_atoms CPU = 0.000484943 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for cobalt
|
||||||
|
|
||||||
|
mass 1 58.69
|
||||||
|
|
||||||
|
set group all spin/random 31 0.63
|
||||||
|
500 settings made for spin/random
|
||||||
|
#set group all spin 0.63 0.0 0.0 1.0
|
||||||
|
velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
|
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||||
|
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
|
||||||
|
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
||||||
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
|
fix 3 all nve/spin lattice moving
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
# compute and output options
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo_style custom step time v_magnorm v_emag temp v_tmag etotal
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 10 steps, delay 20 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 5.90375
|
||||||
|
ghost atom cutoff = 5.90375
|
||||||
|
binsize = 2.95187, bins = 6 6 6
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||||
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: halffull/newton
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(2) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes
|
||||||
|
Step Time v_magnorm v_emag Temp v_tmag TotEng
|
||||||
|
0 0 0.028733803 0.40997576 100.03408 -4775.0671 -2218.3068
|
||||||
|
50 0.005 0.028733807 0.070491717 101.47879 -28153.519 -2218.1371
|
||||||
|
100 0.01 0.028733815 -0.70937134 101.7311 2925.8177 -2217.7471
|
||||||
|
150 0.015 0.028733823 -1.853981 99.63039 1197.9339 -2217.1748
|
||||||
|
200 0.02 0.028733828 -3.2679239 94.850105 741.17431 -2216.4678
|
||||||
|
250 0.025 0.028733824 -4.863967 88.444584 550.36979 -2215.6698
|
||||||
|
300 0.03 0.028733807 -6.5763457 82.689581 449.78321 -2214.8136
|
||||||
|
350 0.035 0.028733783 -8.3489158 80.108798 384.32228 -2213.9273
|
||||||
|
400 0.04 0.028733763 -10.120216 82.374947 335.01545 -2213.0417
|
||||||
|
450 0.045 0.028733755 -11.828932 89.814597 296.88965 -2212.1873
|
||||||
|
500 0.05 0.028733762 -13.423712 101.39613 267.51686 -2211.39
|
||||||
|
550 0.055 0.028733783 -14.866724 115.07399 244.96012 -2210.6684
|
||||||
|
600 0.06 0.028733801 -16.135279 128.57849 229.33327 -2210.0342
|
||||||
|
650 0.065 0.028733804 -17.222838 140.22402 220.05718 -2209.4904
|
||||||
|
700 0.07 0.028733795 -18.154813 149.61295 212.95678 -2209.0244
|
||||||
|
750 0.075 0.028733781 -18.996903 157.5814 206.41327 -2208.6034
|
||||||
|
800 0.08 0.028733768 -19.804249 164.92075 203.88977 -2208.1997
|
||||||
|
850 0.085 0.028733752 -20.579151 171.67278 203.42363 -2207.8122
|
||||||
|
900 0.09 0.028733728 -21.294277 177.67238 199.84817 -2207.4547
|
||||||
|
950 0.095 0.028733715 -21.943945 183.2621 194.9614 -2207.1298
|
||||||
|
1000 0.1 0.02873374 -22.551277 188.99284 191.59796 -2206.8262
|
||||||
|
Loop time of 4.30614 on 1 procs for 1000 steps with 500 atoms
|
||||||
|
|
||||||
|
Performance: 2.006 ns/day, 11.961 hours/ns, 232.227 timesteps/s
|
||||||
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 2.038 | 2.038 | 2.038 | 0.0 | 47.33
|
||||||
|
Neigh | 0.01566 | 0.01566 | 0.01566 | 0.0 | 0.36
|
||||||
|
Comm | 0.032802 | 0.032802 | 0.032802 | 0.0 | 0.76
|
||||||
|
Output | 0.014146 | 0.014146 | 0.014146 | 0.0 | 0.33
|
||||||
|
Modify | 2.2003 | 2.2003 | 2.2003 | 0.0 | 51.10
|
||||||
|
Other | | 0.005288 | | | 0.12
|
||||||
|
|
||||||
|
Nlocal: 500 ave 500 max 500 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1956 ave 1956 max 1956 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 19504 ave 19504 max 19504 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 39008 ave 39008 max 39008 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 39008
|
||||||
|
Ave neighs/atom = 78.016
|
||||||
|
Neighbor list builds = 9
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:04
|
||||||
|
|
@ -0,0 +1,136 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# fcc nickel in a 3d periodic box
|
||||||
|
|
||||||
|
clear
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice fcc 3.524
|
||||||
|
Lattice spacing in x,y,z = 3.524 3.524 3.524
|
||||||
|
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 500 atoms
|
||||||
|
create_atoms CPU = 0.000733852 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for cobalt
|
||||||
|
|
||||||
|
mass 1 58.69
|
||||||
|
|
||||||
|
set group all spin/random 31 0.63
|
||||||
|
500 settings made for spin/random
|
||||||
|
#set group all spin 0.63 0.0 0.0 1.0
|
||||||
|
velocity all create 100 4928459 rot yes dist gaussian
|
||||||
|
|
||||||
|
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||||
|
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
|
||||||
|
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
||||||
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
|
fix 3 all nve/spin lattice moving
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
# compute and output options
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo_style custom step time v_magnorm v_emag temp v_tmag etotal
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 10 steps, delay 20 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 5.90375
|
||||||
|
ghost atom cutoff = 5.90375
|
||||||
|
binsize = 2.95187, bins = 6 6 6
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||||
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: halffull/newton
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(2) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes
|
||||||
|
Step Time v_magnorm v_emag Temp v_tmag TotEng
|
||||||
|
0 0 0.028733803 0.40997576 100.03408 -4775.0671 -2218.1018
|
||||||
|
50 0.005 0.028733805 0.25324083 98.741633 -7863.8744 -2218.1018
|
||||||
|
100 0.01 0.028733812 -0.37320751 97.073875 5622.1863 -2218.1018
|
||||||
|
150 0.015 0.028733819 -1.3971549 94.073447 1625.0258 -2218.1018
|
||||||
|
200 0.02 0.028733825 -2.7238372 89.419944 919.37601 -2218.1018
|
||||||
|
250 0.025 0.028733829 -4.2684428 84.07494 652.18375 -2218.1018
|
||||||
|
300 0.03 0.028733824 -5.9636712 80.06368 512.89077 -2218.1018
|
||||||
|
350 0.035 0.02873381 -7.7386326 79.366702 422.24864 -2218.1018
|
||||||
|
400 0.04 0.028733802 -9.5148059 83.052751 357.60379 -2218.1018
|
||||||
|
450 0.045 0.028733806 -11.234935 91.282747 310.87776 -2218.1018
|
||||||
|
500 0.05 0.02873381 -12.875184 103.49836 275.0224 -2218.1018
|
||||||
|
550 0.055 0.028733808 -14.413473 118.16526 247.85208 -2218.1018
|
||||||
|
600 0.06 0.028733803 -15.812466 132.83837 230.67903 -2218.1018
|
||||||
|
650 0.065 0.028733808 -17.061311 145.41049 222.19476 -2218.1018
|
||||||
|
700 0.07 0.028733818 -18.181903 154.83414 219.42933 -2218.1018
|
||||||
|
750 0.075 0.028733823 -19.176259 160.58645 218.45231 -2218.1018
|
||||||
|
800 0.08 0.028733825 -20.035157 163.02829 214.86596 -2218.1018
|
||||||
|
850 0.085 0.028733825 -20.806548 164.4197 209.86881 -2218.1018
|
||||||
|
900 0.09 0.028733829 -21.571419 167.8571 205.79849 -2218.1018
|
||||||
|
950 0.095 0.028733825 -22.365879 175.00875 201.33088 -2218.1018
|
||||||
|
1000 0.1 0.028733821 -23.133464 184.68305 195.52912 -2218.1018
|
||||||
|
Loop time of 2.47211 on 4 procs for 1000 steps with 500 atoms
|
||||||
|
|
||||||
|
Performance: 3.495 ns/day, 6.867 hours/ns, 404.513 timesteps/s
|
||||||
|
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.5549 | 0.56708 | 0.58627 | 1.6 | 22.94
|
||||||
|
Neigh | 0.0039728 | 0.0041007 | 0.0042598 | 0.2 | 0.17
|
||||||
|
Comm | 0.087296 | 0.10802 | 0.11917 | 3.8 | 4.37
|
||||||
|
Output | 0.0046923 | 0.0047188 | 0.0047917 | 0.1 | 0.19
|
||||||
|
Modify | 1.7832 | 1.7862 | 1.7879 | 0.1 | 72.25
|
||||||
|
Other | | 0.002016 | | | 0.08
|
||||||
|
|
||||||
|
Nlocal: 125 ave 139 max 112 min
|
||||||
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||||
|
Nghost: 1099 ave 1112 max 1085 min
|
||||||
|
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||||
|
Neighs: 4876 ave 5386 max 4426 min
|
||||||
|
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||||
|
FullNghs: 9752 ave 10845 max 8737 min
|
||||||
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 39008
|
||||||
|
Ave neighs/atom = 78.016
|
||||||
|
Neighbor list builds = 9
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:02
|
||||||
|
|
@ -1,9 +1,7 @@
|
||||||
LAMMPS (30 Apr 2019)
|
LAMMPS (30 Oct 2019)
|
||||||
using 1 OpenMP thread(s) per MPI task
|
|
||||||
# fcc nickel in a 3d periodic box
|
# fcc nickel in a 3d periodic box
|
||||||
|
|
||||||
clear
|
clear
|
||||||
using 1 OpenMP thread(s) per MPI task
|
|
||||||
units metal
|
units metal
|
||||||
atom_style spin
|
atom_style spin
|
||||||
|
|
||||||
|
|
@ -21,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
|
||||||
1 by 1 by 1 MPI processor grid
|
1 by 1 by 1 MPI processor grid
|
||||||
create_atoms 1 box
|
create_atoms 1 box
|
||||||
Created 500 atoms
|
Created 500 atoms
|
||||||
create_atoms CPU = 0.00068903 secs
|
create_atoms CPU = 0.00109196 secs
|
||||||
|
|
||||||
# setting mass, mag. moments, and interactions for cobalt
|
# setting mass, mag. moments, and interactions for cobalt
|
||||||
|
|
||||||
|
|
@ -43,7 +41,7 @@ fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.
|
||||||
fix_modify 1 energy yes
|
fix_modify 1 energy yes
|
||||||
fix 2 all langevin/spin 0.0 0.0 21
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
fix 3 all nve/spin lattice yes
|
fix 3 all nve/spin lattice moving
|
||||||
timestep 0.0001
|
timestep 0.0001
|
||||||
|
|
||||||
# compute and output options
|
# compute and output options
|
||||||
|
|
@ -62,9 +60,9 @@ thermo_style custom step time v_magnorm v_emag temp v_tmag etotal
|
||||||
thermo 50
|
thermo 50
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
run 2000
|
run 1000
|
||||||
Neighbor list info ...
|
Neighbor list info ...
|
||||||
update every 10 steps, delay 20 steps, check yes
|
update every 10 steps, delay 20 steps, check yes
|
||||||
max neighbors/atom: 2000, page size: 100000
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
|
@ -82,79 +80,59 @@ Neighbor list info ...
|
||||||
pair build: full/bin/atomonly
|
pair build: full/bin/atomonly
|
||||||
stencil: full/bin/3d
|
stencil: full/bin/3d
|
||||||
bin: standard
|
bin: standard
|
||||||
Per MPI rank memory allocation (min/avg/max) = 7.384 | 7.384 | 7.384 Mbytes
|
Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes
|
||||||
Step Time v_magnorm v_emag Temp v_tmag TotEng
|
Step Time v_magnorm v_emag Temp v_tmag TotEng
|
||||||
0 0 0.028733803 0.455085 100.03408 -8603.706 -2218.0905
|
0 0 0.028733803 0.455085 100.03408 -4301.853 -2218.2955
|
||||||
50 0.005 0.028732021 0.11535308 101.47887 -34407.888 -2218.0904
|
50 0.005 0.028732021 0.11535308 101.47887 -17203.944 -2218.1258
|
||||||
100 0.01 0.0287304 -0.665283 101.73105 6238.4535 -2218.09
|
100 0.01 0.0287304 -0.665283 101.73105 3119.2267 -2217.7358
|
||||||
150 0.015 0.028729403 -1.8105707 99.629794 2452.7607 -2218.0896
|
150 0.015 0.028729403 -1.8105707 99.629794 1226.3803 -2217.1636
|
||||||
200 0.02 0.028731067 -3.224763 94.849715 1501.8625 -2218.0895
|
200 0.02 0.028731067 -3.224763 94.849715 750.93124 -2216.4566
|
||||||
250 0.025 0.028732765 -4.8207784 88.447019 1110.3291 -2218.0895
|
250 0.025 0.028732765 -4.8207784 88.447019 555.16456 -2215.6585
|
||||||
300 0.03 0.028728169 -6.5331538 82.697813 905.2202 -2218.0896
|
300 0.03 0.028728169 -6.5331538 82.697813 452.6101 -2214.8022
|
||||||
350 0.035 0.02871707 -8.3059526 80.122838 772.40218 -2218.0896
|
350 0.035 0.02871707 -8.3059526 80.122838 386.20109 -2213.9158
|
||||||
400 0.04 0.028706605 -10.077613 82.389555 672.72236 -2218.0895
|
400 0.04 0.028706605 -10.077613 82.389555 336.36118 -2213.03
|
||||||
450 0.045 0.028701727 -11.78634 89.823176 595.82956 -2218.0894
|
450 0.045 0.028701727 -11.78634 89.823176 297.91478 -2212.1758
|
||||||
500 0.05 0.028706691 -13.380919 101.39804 536.65866 -2218.0894
|
500 0.05 0.028706691 -13.380919 101.39804 268.32933 -2211.3785
|
||||||
550 0.055 0.028714065 -14.824128 115.07511 491.25787 -2218.0893
|
550 0.055 0.028714065 -14.824128 115.07511 245.62893 -2210.6569
|
||||||
600 0.06 0.028713691 -16.093505 128.58093 459.82107 -2218.089
|
600 0.06 0.028713691 -16.093505 128.58093 229.91054 -2210.0225
|
||||||
650 0.065 0.028713232 -17.181217 140.22137 441.15183 -2218.089
|
650 0.065 0.028713232 -17.181217 140.22137 220.57591 -2209.4787
|
||||||
700 0.07 0.02871245 -18.113035 149.60156 426.80154 -2218.0889
|
700 0.07 0.02871245 -18.113035 149.60156 213.40077 -2209.0127
|
||||||
750 0.075 0.028712431 -18.954952 157.56849 413.61924 -2218.0891
|
750 0.075 0.028712431 -18.954952 157.56849 206.80962 -2208.5916
|
||||||
800 0.08 0.02872489 -19.762756 164.91833 408.49483 -2218.0892
|
800 0.08 0.02872489 -19.762756 164.91833 204.24742 -2208.1876
|
||||||
850 0.085 0.028733709 -20.538757 171.69348 407.47868 -2218.0894
|
850 0.085 0.028733709 -20.538757 171.69348 203.73934 -2207.7993
|
||||||
900 0.09 0.028737031 -21.256095 177.71981 400.24086 -2218.0894
|
900 0.09 0.028737031 -21.256095 177.71981 200.12043 -2207.4406
|
||||||
950 0.095 0.028743446 -21.908156 183.31613 390.46773 -2218.089
|
950 0.095 0.028743446 -21.908156 183.31613 195.23386 -2207.1149
|
||||||
1000 0.1 0.028751809 -22.516179 189.01672 383.80802 -2218.0888
|
1000 0.1 0.028751809 -22.516179 189.01672 191.90401 -2206.8111
|
||||||
1050 0.105 0.028761625 -23.084057 194.48882 376.54433 -2218.089
|
Loop time of 4.3661 on 1 procs for 1000 steps with 500 atoms
|
||||||
1100 0.11 0.028768138 -23.565036 198.12295 366.13309 -2218.0891
|
|
||||||
1150 0.115 0.028770301 -23.937136 198.95102 354.82763 -2218.089
|
|
||||||
1200 0.12 0.028771334 -24.273509 198.31348 347.20512 -2218.0891
|
|
||||||
1250 0.125 0.028769662 -24.672789 198.26173 344.02095 -2218.0889
|
|
||||||
1300 0.13 0.028774175 -25.13917 199.48259 337.81596 -2218.0889
|
|
||||||
1350 0.135 0.028795936 -25.594094 201.33509 329.891 -2218.0889
|
|
||||||
1400 0.14 0.028824328 -25.978285 203.4984 328.81092 -2218.0886
|
|
||||||
1450 0.145 0.028846467 -26.299501 206.52931 328.61151 -2218.0886
|
|
||||||
1500 0.15 0.028858261 -26.605847 211.09044 324.29045 -2218.0888
|
|
||||||
1550 0.155 0.028852825 -26.92321 216.70656 317.24339 -2218.0888
|
|
||||||
1600 0.16 0.02885238 -27.232535 221.73117 312.50182 -2218.0888
|
|
||||||
1650 0.165 0.028857985 -27.513725 224.82466 312.32346 -2218.0887
|
|
||||||
1700 0.17 0.028863985 -27.764471 225.85697 312.80779 -2218.0887
|
|
||||||
1750 0.175 0.028868714 -27.983273 225.71411 315.37238 -2218.0888
|
|
||||||
1800 0.18 0.028871144 -28.187572 225.78979 319.44034 -2218.0888
|
|
||||||
1850 0.185 0.028865191 -28.395615 226.7477 321.25107 -2218.0889
|
|
||||||
1900 0.19 0.028855316 -28.597095 227.90237 319.98739 -2218.0889
|
|
||||||
1950 0.195 0.028853072 -28.79277 228.54008 313.04557 -2218.0886
|
|
||||||
2000 0.2 0.028855814 -29.015073 228.8643 300.40018 -2218.0885
|
|
||||||
Loop time of 16.5858 on 1 procs for 2000 steps with 500 atoms
|
|
||||||
|
|
||||||
Performance: 1.042 ns/day, 23.036 hours/ns, 120.585 timesteps/s
|
Performance: 1.979 ns/day, 12.128 hours/ns, 229.037 timesteps/s
|
||||||
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
MPI task timing breakdown:
|
MPI task timing breakdown:
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
---------------------------------------------------------------
|
---------------------------------------------------------------
|
||||||
Pair | 5.8835 | 5.8835 | 5.8835 | 0.0 | 35.47
|
Pair | 2.0467 | 2.0467 | 2.0467 | 0.0 | 46.88
|
||||||
Neigh | 0.05244 | 0.05244 | 0.05244 | 0.0 | 0.32
|
Neigh | 0.015636 | 0.015636 | 0.015636 | 0.0 | 0.36
|
||||||
Comm | 0.092997 | 0.092997 | 0.092997 | 0.0 | 0.56
|
Comm | 0.032918 | 0.032918 | 0.032918 | 0.0 | 0.75
|
||||||
Output | 5.213 | 5.213 | 5.213 | 0.0 | 31.43
|
Output | 0.027737 | 0.027737 | 0.027737 | 0.0 | 0.64
|
||||||
Modify | 5.3275 | 5.3275 | 5.3275 | 0.0 | 32.12
|
Modify | 2.2379 | 2.2379 | 2.2379 | 0.0 | 51.26
|
||||||
Other | | 0.01636 | | | 0.10
|
Other | | 0.005233 | | | 0.12
|
||||||
|
|
||||||
Nlocal: 500 ave 500 max 500 min
|
Nlocal: 500 ave 500 max 500 min
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
Nghost: 1956 ave 1956 max 1956 min
|
Nghost: 1956 ave 1956 max 1956 min
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
Neighs: 19507 ave 19507 max 19507 min
|
Neighs: 19504 ave 19504 max 19504 min
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
FullNghs: 39014 ave 39014 max 39014 min
|
FullNghs: 39008 ave 39008 max 39008 min
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
Total # of neighbors = 39014
|
Total # of neighbors = 39008
|
||||||
Ave neighs/atom = 78.028
|
Ave neighs/atom = 78.016
|
||||||
Neighbor list builds = 21
|
Neighbor list builds = 9
|
||||||
Dangerous builds = 0
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
Total wall time: 0:00:16
|
Total wall time: 0:00:04
|
||||||
|
|
@ -1,9 +1,7 @@
|
||||||
LAMMPS (30 Apr 2019)
|
LAMMPS (30 Oct 2019)
|
||||||
using 1 OpenMP thread(s) per MPI task
|
|
||||||
# fcc nickel in a 3d periodic box
|
# fcc nickel in a 3d periodic box
|
||||||
|
|
||||||
clear
|
clear
|
||||||
using 1 OpenMP thread(s) per MPI task
|
|
||||||
units metal
|
units metal
|
||||||
atom_style spin
|
atom_style spin
|
||||||
|
|
||||||
|
|
@ -21,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
|
||||||
1 by 2 by 2 MPI processor grid
|
1 by 2 by 2 MPI processor grid
|
||||||
create_atoms 1 box
|
create_atoms 1 box
|
||||||
Created 500 atoms
|
Created 500 atoms
|
||||||
create_atoms CPU = 0.000639439 secs
|
create_atoms CPU = 0.000827074 secs
|
||||||
|
|
||||||
# setting mass, mag. moments, and interactions for cobalt
|
# setting mass, mag. moments, and interactions for cobalt
|
||||||
|
|
||||||
|
|
@ -43,7 +41,7 @@ fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.
|
||||||
fix_modify 1 energy yes
|
fix_modify 1 energy yes
|
||||||
fix 2 all langevin/spin 0.0 0.0 21
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
fix 3 all nve/spin lattice yes
|
fix 3 all nve/spin lattice moving
|
||||||
timestep 0.0001
|
timestep 0.0001
|
||||||
|
|
||||||
# compute and output options
|
# compute and output options
|
||||||
|
|
@ -62,9 +60,9 @@ thermo_style custom step time v_magnorm v_emag temp v_tmag etotal
|
||||||
thermo 50
|
thermo 50
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
run 2000
|
run 1000
|
||||||
Neighbor list info ...
|
Neighbor list info ...
|
||||||
update every 10 steps, delay 20 steps, check yes
|
update every 10 steps, delay 20 steps, check yes
|
||||||
max neighbors/atom: 2000, page size: 100000
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
|
@ -82,79 +80,59 @@ Neighbor list info ...
|
||||||
pair build: full/bin/atomonly
|
pair build: full/bin/atomonly
|
||||||
stencil: full/bin/3d
|
stencil: full/bin/3d
|
||||||
bin: standard
|
bin: standard
|
||||||
Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes
|
Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes
|
||||||
Step Time v_magnorm v_emag Temp v_tmag TotEng
|
Step Time v_magnorm v_emag Temp v_tmag TotEng
|
||||||
0 0 0.028733803 0.455085 100.03408 -8603.706 -2218.0905
|
0 0 0.028733803 0.455085 100.03408 -4301.853 -2218.0905
|
||||||
50 0.005 0.028732088 0.2980989 98.74184 -13360.862 -2218.0904
|
50 0.005 0.028732088 0.2980989 98.74184 -6680.4308 -2218.0904
|
||||||
100 0.01 0.02873076 -0.32911738 97.074246 12749.405 -2218.09
|
100 0.01 0.02873076 -0.32911738 97.074246 6374.7026 -2218.09
|
||||||
150 0.015 0.028730298 -1.3537059 94.073558 3353.8731 -2218.0897
|
150 0.015 0.028730298 -1.3537059 94.073558 1676.9365 -2218.0897
|
||||||
200 0.02 0.028733079 -2.6807428 89.419616 1868.0661 -2218.0895
|
200 0.02 0.028733079 -2.6807428 89.419616 934.03305 -2218.0895
|
||||||
250 0.025 0.028735725 -4.2256641 84.074249 1317.4563 -2218.0893
|
250 0.025 0.028735725 -4.2256641 84.074249 658.72816 -2218.0893
|
||||||
300 0.03 0.028728939 -5.9209085 80.063263 1033.1632 -2218.0893
|
300 0.03 0.028728939 -5.9209085 80.063263 516.58161 -2218.0893
|
||||||
350 0.035 0.028716731 -7.6957087 79.36782 849.1925 -2218.0893
|
350 0.035 0.028716731 -7.6957087 79.36782 424.59625 -2218.0893
|
||||||
400 0.04 0.02871114 -9.4720832 83.055773 718.36408 -2218.0893
|
400 0.04 0.02871114 -9.4720832 83.055773 359.18204 -2218.0893
|
||||||
450 0.045 0.02870879 -11.19254 91.28713 624.04151 -2218.0891
|
450 0.045 0.02870879 -11.19254 91.28713 312.02076 -2218.0891
|
||||||
500 0.05 0.028708873 -12.832707 103.50343 551.85983 -2218.0892
|
500 0.05 0.028708873 -12.832707 103.50343 275.92991 -2218.0892
|
||||||
550 0.055 0.028710315 -14.370603 118.16778 497.19527 -2218.0893
|
550 0.055 0.028710315 -14.370603 118.16778 248.59763 -2218.0893
|
||||||
600 0.06 0.028707016 -15.769641 132.83264 462.57721 -2218.089
|
600 0.06 0.028707016 -15.769641 132.83264 231.2886 -2218.089
|
||||||
650 0.065 0.028706727 -17.018362 145.39247 445.40608 -2218.0888
|
650 0.065 0.028706727 -17.018362 145.39247 222.70304 -2218.0888
|
||||||
700 0.07 0.028710482 -18.137792 154.80131 439.71677 -2218.0889
|
700 0.07 0.028710482 -18.137792 154.80131 219.85838 -2218.0889
|
||||||
750 0.075 0.028705169 -19.130471 160.53663 437.67621 -2218.0892
|
750 0.075 0.028705169 -19.130471 160.53663 218.83811 -2218.0892
|
||||||
800 0.08 0.028695336 -19.988452 162.95918 430.42912 -2218.089
|
800 0.08 0.028695336 -19.988452 162.95918 215.21456 -2218.089
|
||||||
850 0.085 0.028688393 -20.758389 164.33238 420.42991 -2218.0889
|
850 0.085 0.028688393 -20.758389 164.33238 210.21496 -2218.0889
|
||||||
900 0.09 0.028684101 -21.521505 167.76167 412.29955 -2218.089
|
900 0.09 0.028684101 -21.521505 167.76167 206.14977 -2218.089
|
||||||
950 0.095 0.028684705 -22.314351 174.918 403.31757 -2218.0891
|
950 0.095 0.028684705 -22.314351 174.918 201.65878 -2218.0891
|
||||||
1000 0.1 0.028691284 -23.080026 184.60192 391.677 -2218.0893
|
1000 0.1 0.028691284 -23.080026 184.60192 195.8385 -2218.0893
|
||||||
1050 0.105 0.028687846 -23.714845 193.76312 379.81345 -2218.0893
|
Loop time of 2.5947 on 4 procs for 1000 steps with 500 atoms
|
||||||
1100 0.11 0.028682371 -24.191738 200.43041 372.65414 -2218.0893
|
|
||||||
1150 0.115 0.028684765 -24.569816 204.39323 368.53291 -2218.0891
|
|
||||||
1200 0.12 0.028678139 -24.892093 205.879 364.46365 -2218.0892
|
|
||||||
1250 0.125 0.028669738 -25.160227 205.09197 361.98015 -2218.0893
|
|
||||||
1300 0.13 0.028666626 -25.367813 202.69136 360.10649 -2218.0891
|
|
||||||
1350 0.135 0.028665511 -25.520784 199.79027 359.68033 -2218.0892
|
|
||||||
1400 0.14 0.02866749 -25.655936 197.91217 361.218 -2218.0892
|
|
||||||
1450 0.145 0.028666916 -25.80086 198.1933 361.5167 -2218.0889
|
|
||||||
1500 0.15 0.028660248 -25.953194 200.8243 356.0167 -2218.089
|
|
||||||
1550 0.155 0.028641778 -26.137444 205.80307 349.94961 -2218.0887
|
|
||||||
1600 0.16 0.028626894 -26.393372 212.6879 347.30341 -2218.0888
|
|
||||||
1650 0.165 0.028619835 -26.707923 219.63834 340.80511 -2218.0885
|
|
||||||
1700 0.17 0.028615681 -27.023214 224.25635 329.60947 -2218.0882
|
|
||||||
1750 0.175 0.02861597 -27.301445 225.47908 321.35253 -2218.0884
|
|
||||||
1800 0.18 0.028614544 -27.53764 224.03527 320.92639 -2218.0884
|
|
||||||
1850 0.185 0.02860894 -27.741581 221.74286 323.07034 -2218.0884
|
|
||||||
1900 0.19 0.028604135 -27.943034 220.659 322.60989 -2218.0884
|
|
||||||
1950 0.195 0.028602672 -28.160901 221.85908 318.8957 -2218.0885
|
|
||||||
2000 0.2 0.028597155 -28.365986 224.55298 311.53587 -2218.0886
|
|
||||||
Loop time of 7.21663 on 4 procs for 2000 steps with 500 atoms
|
|
||||||
|
|
||||||
Performance: 2.394 ns/day, 10.023 hours/ns, 277.138 timesteps/s
|
Performance: 3.330 ns/day, 7.207 hours/ns, 385.402 timesteps/s
|
||||||
98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
MPI task timing breakdown:
|
MPI task timing breakdown:
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
---------------------------------------------------------------
|
---------------------------------------------------------------
|
||||||
Pair | 1.6337 | 1.6726 | 1.7259 | 2.7 | 23.18
|
Pair | 0.56409 | 0.58139 | 0.605 | 2.0 | 22.41
|
||||||
Neigh | 0.013023 | 0.01361 | 0.014188 | 0.4 | 0.19
|
Neigh | 0.0039618 | 0.0041058 | 0.0042889 | 0.2 | 0.16
|
||||||
Comm | 0.19005 | 0.24933 | 0.2905 | 7.5 | 3.45
|
Comm | 0.095324 | 0.12147 | 0.13892 | 4.8 | 4.68
|
||||||
Output | 1.4595 | 1.5171 | 1.5725 | 3.4 | 21.02
|
Output | 0.008945 | 0.0089793 | 0.0090477 | 0.0 | 0.35
|
||||||
Modify | 3.6943 | 3.7537 | 3.8093 | 2.3 | 52.01
|
Modify | 1.8745 | 1.8765 | 1.8795 | 0.1 | 72.32
|
||||||
Other | | 0.01025 | | | 0.14
|
Other | | 0.002217 | | | 0.09
|
||||||
|
|
||||||
Nlocal: 125 ave 132 max 121 min
|
Nlocal: 125 ave 139 max 112 min
|
||||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||||
Nghost: 1099 ave 1103 max 1092 min
|
Nghost: 1099 ave 1112 max 1085 min
|
||||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||||
Neighs: 4877 ave 5097 max 4747 min
|
Neighs: 4876 ave 5385 max 4427 min
|
||||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||||
FullNghs: 9754 ave 10298 max 9440 min
|
FullNghs: 9752 ave 10845 max 8737 min
|
||||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||||
|
|
||||||
Total # of neighbors = 39016
|
Total # of neighbors = 39008
|
||||||
Ave neighs/atom = 78.032
|
Ave neighs/atom = 78.016
|
||||||
Neighbor list builds = 21
|
Neighbor list builds = 9
|
||||||
Dangerous builds = 0
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
Total wall time: 0:00:07
|
Total wall time: 0:00:02
|
||||||
|
|
@ -1,159 +0,0 @@
|
||||||
LAMMPS (30 Apr 2019)
|
|
||||||
using 1 OpenMP thread(s) per MPI task
|
|
||||||
# fcc nickel in a 3d periodic box
|
|
||||||
|
|
||||||
clear
|
|
||||||
using 1 OpenMP thread(s) per MPI task
|
|
||||||
units metal
|
|
||||||
atom_style spin
|
|
||||||
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
# necessary for the serial algorithm (sametag)
|
|
||||||
atom_modify map array
|
|
||||||
|
|
||||||
lattice fcc 3.524
|
|
||||||
Lattice spacing in x,y,z = 3.524 3.524 3.524
|
|
||||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 500 atoms
|
|
||||||
create_atoms CPU = 0.000835896 secs
|
|
||||||
|
|
||||||
# setting mass, mag. moments, and interactions for cobalt
|
|
||||||
|
|
||||||
mass 1 58.69
|
|
||||||
|
|
||||||
set group all spin/random 31 0.63
|
|
||||||
500 settings made for spin/random
|
|
||||||
#set group all spin 0.63 0.0 0.0 1.0
|
|
||||||
velocity all create 100 4928459 rot yes dist gaussian
|
|
||||||
|
|
||||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
|
||||||
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
|
|
||||||
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
|
|
||||||
|
|
||||||
neighbor 0.1 bin
|
|
||||||
neigh_modify every 10 check yes delay 20
|
|
||||||
|
|
||||||
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
|
||||||
fix 2 all langevin/spin 0.0 0.0 21
|
|
||||||
|
|
||||||
fix 3 all nve/spin lattice yes
|
|
||||||
timestep 0.0001
|
|
||||||
|
|
||||||
# compute and output options
|
|
||||||
|
|
||||||
compute out_mag all spin
|
|
||||||
compute out_pe all pe
|
|
||||||
compute out_ke all ke
|
|
||||||
compute out_temp all temp
|
|
||||||
|
|
||||||
variable magz equal c_out_mag[3]
|
|
||||||
variable magnorm equal c_out_mag[4]
|
|
||||||
variable emag equal c_out_mag[5]
|
|
||||||
variable tmag equal c_out_mag[6]
|
|
||||||
|
|
||||||
thermo_style custom step time v_magnorm v_emag temp v_tmag etotal
|
|
||||||
thermo 50
|
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
|
||||||
dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
|
||||||
|
|
||||||
run 2000
|
|
||||||
Neighbor list info ...
|
|
||||||
update every 10 steps, delay 20 steps, check yes
|
|
||||||
max neighbors/atom: 2000, page size: 100000
|
|
||||||
master list distance cutoff = 5.90375
|
|
||||||
ghost atom cutoff = 5.90375
|
|
||||||
binsize = 2.95187, bins = 6 6 6
|
|
||||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
||||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
|
||||||
attributes: half, newton on
|
|
||||||
pair build: halffull/newton
|
|
||||||
stencil: none
|
|
||||||
bin: none
|
|
||||||
(2) pair spin/exchange, perpetual
|
|
||||||
attributes: full, newton on
|
|
||||||
pair build: full/bin/atomonly
|
|
||||||
stencil: full/bin/3d
|
|
||||||
bin: standard
|
|
||||||
Per MPI rank memory allocation (min/avg/max) = 7.384 | 7.384 | 7.384 Mbytes
|
|
||||||
Step Time v_magnorm v_emag Temp v_tmag TotEng
|
|
||||||
0 0 0.028733803 0.40997576 100.03408 -9550.1342 -2218.1018
|
|
||||||
50 0.005 0.028733807 0.070491717 101.47879 -56307.038 -2218.1018
|
|
||||||
100 0.01 0.028733815 -0.70937134 101.7311 5851.6355 -2218.1018
|
|
||||||
150 0.015 0.028733823 -1.853981 99.63039 2395.8677 -2218.1018
|
|
||||||
200 0.02 0.028733828 -3.2679239 94.850105 1482.3486 -2218.1018
|
|
||||||
250 0.025 0.028733824 -4.863967 88.444584 1100.7396 -2218.1018
|
|
||||||
300 0.03 0.028733807 -6.5763457 82.689581 899.56642 -2218.1018
|
|
||||||
350 0.035 0.028733783 -8.3489158 80.108798 768.64457 -2218.1018
|
|
||||||
400 0.04 0.028733763 -10.120216 82.374947 670.03091 -2218.1018
|
|
||||||
450 0.045 0.028733755 -11.828932 89.814597 593.77931 -2218.1018
|
|
||||||
500 0.05 0.028733762 -13.423712 101.39613 535.03371 -2218.1018
|
|
||||||
550 0.055 0.028733783 -14.866724 115.07399 489.92024 -2218.1018
|
|
||||||
600 0.06 0.028733801 -16.135279 128.57849 458.66654 -2218.1018
|
|
||||||
650 0.065 0.028733804 -17.222838 140.22402 440.11437 -2218.1018
|
|
||||||
700 0.07 0.028733795 -18.154813 149.61295 425.91356 -2218.1018
|
|
||||||
750 0.075 0.028733781 -18.996903 157.5814 412.82654 -2218.1018
|
|
||||||
800 0.08 0.028733768 -19.804249 164.92075 407.77954 -2218.1018
|
|
||||||
850 0.085 0.028733752 -20.579151 171.67278 406.84726 -2218.1018
|
|
||||||
900 0.09 0.028733728 -21.294277 177.67238 399.69633 -2218.1018
|
|
||||||
950 0.095 0.028733715 -21.943945 183.2621 389.92281 -2218.1018
|
|
||||||
1000 0.1 0.02873374 -22.551277 188.99284 383.19592 -2218.1018
|
|
||||||
1050 0.105 0.028733783 -23.120147 194.51391 375.87245 -2218.1018
|
|
||||||
1100 0.11 0.028733792 -23.602325 198.18631 365.37753 -2218.1018
|
|
||||||
1150 0.115 0.028733774 -23.976048 199.04022 354.04863 -2218.1018
|
|
||||||
1200 0.12 0.02873376 -24.31575 198.41999 346.40397 -2218.1018
|
|
||||||
1250 0.125 0.028733759 -24.718347 198.3669 343.1701 -2218.1018
|
|
||||||
1300 0.13 0.028733765 -25.189073 199.57949 336.90052 -2218.1018
|
|
||||||
1350 0.135 0.028733774 -25.650252 201.45897 329.07023 -2218.1018
|
|
||||||
1400 0.14 0.028733785 -26.042702 203.6926 327.97373 -2218.1018
|
|
||||||
1450 0.145 0.028733791 -26.373965 206.80469 327.38747 -2218.1018
|
|
||||||
1500 0.15 0.028733791 -26.691802 211.43923 322.75885 -2218.1018
|
|
||||||
1550 0.155 0.028733794 -27.021573 217.10969 315.55781 -2218.1018
|
|
||||||
1600 0.16 0.028733792 -27.344066 222.16052 310.6743 -2218.1018
|
|
||||||
1650 0.165 0.028733788 -27.640017 225.28449 310.49671 -2218.1018
|
|
||||||
1700 0.17 0.028733803 -27.907241 226.37676 310.9389 -2218.1018
|
|
||||||
1750 0.175 0.028733828 -28.143477 226.31095 313.28034 -2218.1018
|
|
||||||
1800 0.18 0.028733833 -28.363397 226.43633 317.31668 -2218.1018
|
|
||||||
1850 0.185 0.028733811 -28.58153 227.36287 318.98645 -2218.1018
|
|
||||||
1900 0.19 0.028733796 -28.785208 228.39889 316.9972 -2218.1018
|
|
||||||
1950 0.195 0.028733826 -28.9724 228.84666 309.8027 -2218.1018
|
|
||||||
2000 0.2 0.02873386 -29.175039 228.918 297.88519 -2218.1018
|
|
||||||
Loop time of 15.9256 on 1 procs for 2000 steps with 500 atoms
|
|
||||||
|
|
||||||
Performance: 1.085 ns/day, 22.119 hours/ns, 125.584 timesteps/s
|
|
||||||
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
||||||
|
|
||||||
MPI task timing breakdown:
|
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
|
||||||
---------------------------------------------------------------
|
|
||||||
Pair | 5.8677 | 5.8677 | 5.8677 | 0.0 | 36.84
|
|
||||||
Neigh | 0.051965 | 0.051965 | 0.051965 | 0.0 | 0.33
|
|
||||||
Comm | 0.088829 | 0.088829 | 0.088829 | 0.0 | 0.56
|
|
||||||
Output | 4.7019 | 4.7019 | 4.7019 | 0.0 | 29.52
|
|
||||||
Modify | 5.199 | 5.199 | 5.199 | 0.0 | 32.65
|
|
||||||
Other | | 0.01632 | | | 0.10
|
|
||||||
|
|
||||||
Nlocal: 500 ave 500 max 500 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 1956 ave 1956 max 1956 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 19508 ave 19508 max 19508 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 39016 ave 39016 max 39016 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 39016
|
|
||||||
Ave neighs/atom = 78.032
|
|
||||||
Neighbor list builds = 21
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
|
||||||
|
|
||||||
Total wall time: 0:00:16
|
|
||||||
|
|
@ -1,159 +0,0 @@
|
||||||
LAMMPS (30 Apr 2019)
|
|
||||||
using 1 OpenMP thread(s) per MPI task
|
|
||||||
# fcc nickel in a 3d periodic box
|
|
||||||
|
|
||||||
clear
|
|
||||||
using 1 OpenMP thread(s) per MPI task
|
|
||||||
units metal
|
|
||||||
atom_style spin
|
|
||||||
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
# necessary for the serial algorithm (sametag)
|
|
||||||
atom_modify map array
|
|
||||||
|
|
||||||
lattice fcc 3.524
|
|
||||||
Lattice spacing in x,y,z = 3.524 3.524 3.524
|
|
||||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 500 atoms
|
|
||||||
create_atoms CPU = 0.000492096 secs
|
|
||||||
|
|
||||||
# setting mass, mag. moments, and interactions for cobalt
|
|
||||||
|
|
||||||
mass 1 58.69
|
|
||||||
|
|
||||||
set group all spin/random 31 0.63
|
|
||||||
500 settings made for spin/random
|
|
||||||
#set group all spin 0.63 0.0 0.0 1.0
|
|
||||||
velocity all create 100 4928459 rot yes dist gaussian
|
|
||||||
|
|
||||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
|
||||||
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
|
|
||||||
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
|
|
||||||
|
|
||||||
neighbor 0.1 bin
|
|
||||||
neigh_modify every 10 check yes delay 20
|
|
||||||
|
|
||||||
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
|
||||||
fix 2 all langevin/spin 0.0 0.0 21
|
|
||||||
|
|
||||||
fix 3 all nve/spin lattice yes
|
|
||||||
timestep 0.0001
|
|
||||||
|
|
||||||
# compute and output options
|
|
||||||
|
|
||||||
compute out_mag all spin
|
|
||||||
compute out_pe all pe
|
|
||||||
compute out_ke all ke
|
|
||||||
compute out_temp all temp
|
|
||||||
|
|
||||||
variable magz equal c_out_mag[3]
|
|
||||||
variable magnorm equal c_out_mag[4]
|
|
||||||
variable emag equal c_out_mag[5]
|
|
||||||
variable tmag equal c_out_mag[6]
|
|
||||||
|
|
||||||
thermo_style custom step time v_magnorm v_emag temp v_tmag etotal
|
|
||||||
thermo 50
|
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
|
||||||
dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
|
||||||
|
|
||||||
run 2000
|
|
||||||
Neighbor list info ...
|
|
||||||
update every 10 steps, delay 20 steps, check yes
|
|
||||||
max neighbors/atom: 2000, page size: 100000
|
|
||||||
master list distance cutoff = 5.90375
|
|
||||||
ghost atom cutoff = 5.90375
|
|
||||||
binsize = 2.95187, bins = 6 6 6
|
|
||||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
||||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
|
||||||
attributes: half, newton on
|
|
||||||
pair build: halffull/newton
|
|
||||||
stencil: none
|
|
||||||
bin: none
|
|
||||||
(2) pair spin/exchange, perpetual
|
|
||||||
attributes: full, newton on
|
|
||||||
pair build: full/bin/atomonly
|
|
||||||
stencil: full/bin/3d
|
|
||||||
bin: standard
|
|
||||||
Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes
|
|
||||||
Step Time v_magnorm v_emag Temp v_tmag TotEng
|
|
||||||
0 0 0.028733803 0.40997576 100.03408 -9550.1342 -2218.1018
|
|
||||||
50 0.005 0.028733805 0.25324083 98.741633 -15727.749 -2218.1018
|
|
||||||
100 0.01 0.028733812 -0.37320751 97.073875 11244.373 -2218.1018
|
|
||||||
150 0.015 0.028733819 -1.3971549 94.073447 3250.0517 -2218.1018
|
|
||||||
200 0.02 0.028733825 -2.7238372 89.419944 1838.752 -2218.1018
|
|
||||||
250 0.025 0.028733829 -4.2684428 84.07494 1304.3675 -2218.1018
|
|
||||||
300 0.03 0.028733824 -5.9636712 80.06368 1025.7815 -2218.1018
|
|
||||||
350 0.035 0.02873381 -7.7386326 79.366702 844.49729 -2218.1018
|
|
||||||
400 0.04 0.028733802 -9.5148059 83.052751 715.20758 -2218.1018
|
|
||||||
450 0.045 0.028733806 -11.234935 91.282747 621.75552 -2218.1018
|
|
||||||
500 0.05 0.02873381 -12.875184 103.49836 550.04479 -2218.1018
|
|
||||||
550 0.055 0.028733808 -14.413473 118.16526 495.70417 -2218.1018
|
|
||||||
600 0.06 0.028733803 -15.812466 132.83837 461.35805 -2218.1018
|
|
||||||
650 0.065 0.028733808 -17.061311 145.41049 444.38951 -2218.1018
|
|
||||||
700 0.07 0.028733818 -18.181903 154.83414 438.85866 -2218.1018
|
|
||||||
750 0.075 0.028733823 -19.176259 160.58645 436.90462 -2218.1018
|
|
||||||
800 0.08 0.028733825 -20.035157 163.02829 429.73193 -2218.1018
|
|
||||||
850 0.085 0.028733825 -20.806548 164.4197 419.73763 -2218.1018
|
|
||||||
900 0.09 0.028733829 -21.571419 167.8571 411.59699 -2218.1018
|
|
||||||
950 0.095 0.028733825 -22.365879 175.00875 402.66175 -2218.1018
|
|
||||||
1000 0.1 0.028733821 -23.133464 184.68305 391.05824 -2218.1018
|
|
||||||
1050 0.105 0.028733833 -23.770507 193.83795 379.23354 -2218.1018
|
|
||||||
1100 0.11 0.02873385 -24.249882 200.5039 372.08521 -2218.1018
|
|
||||||
1150 0.115 0.028733864 -24.630489 204.46984 367.92135 -2218.1018
|
|
||||||
1200 0.12 0.028733877 -24.956281 205.96624 363.72367 -2218.1018
|
|
||||||
1250 0.125 0.028733884 -25.227332 205.18503 361.09236 -2218.1018
|
|
||||||
1300 0.13 0.028733877 -25.43568 202.76969 359.10924 -2218.1018
|
|
||||||
1350 0.135 0.028733868 -25.588748 199.85462 358.69556 -2218.1018
|
|
||||||
1400 0.14 0.028733866 -25.723582 197.99165 360.27856 -2218.1018
|
|
||||||
1450 0.145 0.028733851 -25.866283 198.30283 360.46623 -2218.1018
|
|
||||||
1500 0.15 0.028733812 -26.014569 200.95517 354.66722 -2218.1018
|
|
||||||
1550 0.155 0.02873379 -26.192673 205.95485 348.37935 -2218.1018
|
|
||||||
1600 0.16 0.028733795 -26.444059 212.87557 345.53576 -2218.1018
|
|
||||||
1650 0.165 0.028733838 -26.75551 219.86449 338.9224 -2218.1018
|
|
||||||
1700 0.17 0.028733868 -27.068513 224.47868 327.81241 -2218.1018
|
|
||||||
1750 0.175 0.028733862 -27.344118 225.62318 319.85486 -2218.1018
|
|
||||||
1800 0.18 0.028733849 -27.57563 224.07463 320.07064 -2218.1018
|
|
||||||
1850 0.185 0.028733852 -27.774274 221.70618 323.12599 -2218.1018
|
|
||||||
1900 0.19 0.028733864 -27.967999 220.53947 322.9504 -2218.1018
|
|
||||||
1950 0.195 0.028733863 -28.173041 221.61407 318.63401 -2218.1018
|
|
||||||
2000 0.2 0.028733853 -28.362177 224.22281 310.55185 -2218.1018
|
|
||||||
Loop time of 7.69012 on 4 procs for 2000 steps with 500 atoms
|
|
||||||
|
|
||||||
Performance: 2.247 ns/day, 10.681 hours/ns, 260.074 timesteps/s
|
|
||||||
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
||||||
|
|
||||||
MPI task timing breakdown:
|
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
|
||||||
---------------------------------------------------------------
|
|
||||||
Pair | 1.5623 | 1.5999 | 1.6541 | 2.7 | 20.80
|
|
||||||
Neigh | 0.012559 | 0.013043 | 0.013682 | 0.4 | 0.17
|
|
||||||
Comm | 0.1843 | 0.24254 | 0.27935 | 7.2 | 3.15
|
|
||||||
Output | 1.4749 | 1.5228 | 1.5694 | 2.9 | 19.80
|
|
||||||
Modify | 4.2492 | 4.3019 | 4.3507 | 1.8 | 55.94
|
|
||||||
Other | | 0.009925 | | | 0.13
|
|
||||||
|
|
||||||
Nlocal: 125 ave 132 max 120 min
|
|
||||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
|
||||||
Nghost: 1099 ave 1104 max 1092 min
|
|
||||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
||||||
Neighs: 4876.5 ave 5100 max 4721 min
|
|
||||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
|
||||||
FullNghs: 9753 ave 10296 max 9362 min
|
|
||||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 39012
|
|
||||||
Ave neighs/atom = 78.024
|
|
||||||
Neighbor list builds = 21
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
|
||||||
|
|
||||||
Total wall time: 0:00:07
|
|
||||||
|
|
@ -1 +0,0 @@
|
||||||
../cobalt_fcc/Co_PurjaPun_2012.eam.alloy
|
|
||||||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,112 +0,0 @@
|
||||||
LAMMPS (11 May 2018)
|
|
||||||
units metal
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
atom_style spin
|
|
||||||
|
|
||||||
# necessary for the serial algorithm (sametag)
|
|
||||||
atom_modify map array
|
|
||||||
read_data Norm_randXY_8x8x32.data
|
|
||||||
orthogonal box = (0 0 0) to (28.32 28.32 113.28)
|
|
||||||
1 by 1 by 4 MPI processor grid
|
|
||||||
reading atoms ...
|
|
||||||
8192 atoms
|
|
||||||
|
|
||||||
mass 1 58.93
|
|
||||||
|
|
||||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
|
||||||
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
|
||||||
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
|
|
||||||
|
|
||||||
neighbor 1.0 bin
|
|
||||||
neigh_modify every 1 check no delay 0
|
|
||||||
|
|
||||||
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
|
||||||
fix 2 all langevin/spin 0.0 0.0 21
|
|
||||||
|
|
||||||
fix 3 all nve/spin lattice yes
|
|
||||||
timestep 0.0001
|
|
||||||
|
|
||||||
# define outputs and computes
|
|
||||||
|
|
||||||
compute out_mag all compute/spin
|
|
||||||
compute out_pe all pe
|
|
||||||
compute out_ke all ke
|
|
||||||
compute out_temp all temp
|
|
||||||
|
|
||||||
variable magz equal c_out_mag[3]
|
|
||||||
variable magnorm equal c_out_mag[4]
|
|
||||||
variable emag equal c_out_mag[5]
|
|
||||||
variable tmag equal c_out_mag[6]
|
|
||||||
|
|
||||||
thermo 10
|
|
||||||
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
|
|
||||||
thermo_modify format float %20.15g
|
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
|
||||||
dump 10 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Neighbor list info ...
|
|
||||||
update every 1 steps, delay 0 steps, check no
|
|
||||||
max neighbors/atom: 2000, page size: 100000
|
|
||||||
master list distance cutoff = 7.49954
|
|
||||||
ghost atom cutoff = 7.49954
|
|
||||||
binsize = 3.74977, bins = 8 8 31
|
|
||||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
||||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
|
||||||
attributes: half, newton on
|
|
||||||
pair build: halffull/newton
|
|
||||||
stencil: none
|
|
||||||
bin: none
|
|
||||||
(2) pair spin/exchange, perpetual
|
|
||||||
attributes: full, newton on
|
|
||||||
pair build: full/bin/atomonly
|
|
||||||
stencil: full/bin/3d
|
|
||||||
bin: standard
|
|
||||||
Per MPI rank memory allocation (min/avg/max) = 7.883 | 7.994 | 8.25 Mbytes
|
|
||||||
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
|
||||||
0 0 0.980832325249103 -2984.9466433509 51.7121203365411 0 -38881.8459242507
|
|
||||||
10 0.001 0.980832325329477 -2984.94800197307 52.2550778515409 0.00128259391683994 -38881.8459243698
|
|
||||||
20 0.002 0.980832324654401 -2984.95196908569 53.4253110612179 0.00502068532291255 -38881.8459246487
|
|
||||||
30 0.003 0.98083232312993 -2984.95826683995 55.148898005011 0.0109316232931419 -38881.84592505
|
|
||||||
40 0.004 0.980832320808156 -2984.9664981035 57.3218040934977 0.0186091337978305 -38881.8459255198
|
|
||||||
50 0.005 0.980832317596783 -2984.97619813016 59.827198436387 0.0275752665472358 -38881.8459260035
|
|
||||||
60 0.006 0.980832313514709 -2984.98688847322 62.5519331668858 0.037334879488755 -38881.84592645
|
|
||||||
70 0.007 0.980832309220414 -2984.99812399537 65.3979760533737 0.0474235360022736 -38881.8459268243
|
|
||||||
80 0.008 0.980832304490479 -2985.00952678209 68.2863250613635 0.0574425728014485 -38881.8459271068
|
|
||||||
90 0.009 0.980832299379824 -2985.02080456789 71.1540940309591 0.0670788096168283 -38881.8459272917
|
|
||||||
100 0.01 0.980832294622694 -2985.03175503971 73.9487734241296 0.0761100584457276 -38881.8459273851
|
|
||||||
Loop time of 3.6612 on 4 procs for 100 steps with 8192 atoms
|
|
||||||
|
|
||||||
Performance: 0.236 ns/day, 101.700 hours/ns, 27.313 timesteps/s
|
|
||||||
98.8% CPU use with 4 MPI tasks x no OpenMP threads
|
|
||||||
|
|
||||||
MPI task timing breakdown:
|
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
|
||||||
---------------------------------------------------------------
|
|
||||||
Pair | 1.0622 | 1.076 | 1.0936 | 1.1 | 29.39
|
|
||||||
Neigh | 0.77462 | 0.79542 | 0.81798 | 1.9 | 21.73
|
|
||||||
Comm | 0.024701 | 0.066122 | 0.10261 | 11.1 | 1.81
|
|
||||||
Output | 0.50304 | 0.51253 | 0.52111 | 0.9 | 14.00
|
|
||||||
Modify | 1.2006 | 1.2082 | 1.2205 | 0.7 | 33.00
|
|
||||||
Other | | 0.002962 | | | 0.08
|
|
||||||
|
|
||||||
Nlocal: 2048 ave 2095 max 1981 min
|
|
||||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
|
||||||
Nghost: 5765 ave 5832 max 5718 min
|
|
||||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
||||||
Neighs: 143360 ave 146361 max 139058 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
|
||||||
FullNghs: 286720 ave 293300 max 277340 min
|
|
||||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 1146880
|
|
||||||
Ave neighs/atom = 140
|
|
||||||
Neighbor list builds = 100
|
|
||||||
Dangerous builds not checked
|
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
|
||||||
|
|
||||||
Total wall time: 0:00:03
|
|
||||||
|
|
@ -1,118 +0,0 @@
|
||||||
LAMMPS (11 May 2018)
|
|
||||||
# start a spin-lattice simulation from a data file
|
|
||||||
units metal
|
|
||||||
atom_style spin
|
|
||||||
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
# necessary for the serial algorithm (sametag)
|
|
||||||
atom_modify map array
|
|
||||||
|
|
||||||
read_restart restart_hcp_cobalt.equil
|
|
||||||
WARNING: Restart file used different # of processors (../read_restart.cpp:723)
|
|
||||||
restoring atom style spin from restart
|
|
||||||
orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
restoring pair style spin/exchange from restart
|
|
||||||
500 atoms
|
|
||||||
|
|
||||||
# setting mass, mag. moments, and interactions
|
|
||||||
|
|
||||||
mass 1 58.93
|
|
||||||
|
|
||||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
|
||||||
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
|
||||||
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
|
|
||||||
|
|
||||||
neighbor 1.0 bin
|
|
||||||
neigh_modify every 1 check no delay 0
|
|
||||||
|
|
||||||
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
|
||||||
fix 2 all langevin/spin 0.0 0.0 21
|
|
||||||
|
|
||||||
fix 3 all nve/spin lattice yes
|
|
||||||
timestep 0.0001
|
|
||||||
|
|
||||||
# define outputs
|
|
||||||
|
|
||||||
compute out_mag all compute/spin
|
|
||||||
compute out_pe all pe
|
|
||||||
compute out_ke all ke
|
|
||||||
compute out_temp all temp
|
|
||||||
|
|
||||||
variable magz equal c_out_mag[3]
|
|
||||||
variable magnorm equal c_out_mag[4]
|
|
||||||
variable emag equal c_out_mag[5]
|
|
||||||
variable tmag equal c_out_mag[6]
|
|
||||||
|
|
||||||
thermo 10
|
|
||||||
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
|
|
||||||
thermo_modify format float %20.15g
|
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
|
||||||
dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Neighbor list info ...
|
|
||||||
update every 1 steps, delay 0 steps, check no
|
|
||||||
max neighbors/atom: 2000, page size: 100000
|
|
||||||
master list distance cutoff = 7.49954
|
|
||||||
ghost atom cutoff = 7.49954
|
|
||||||
binsize = 3.74977, bins = 4 6 6
|
|
||||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
||||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
|
||||||
attributes: half, newton on
|
|
||||||
pair build: halffull/newton
|
|
||||||
stencil: none
|
|
||||||
bin: none
|
|
||||||
(2) pair spin/exchange, perpetual
|
|
||||||
attributes: full, newton on
|
|
||||||
pair build: full/bin/atomonly
|
|
||||||
stencil: full/bin/3d
|
|
||||||
bin: standard
|
|
||||||
Per MPI rank memory allocation (min/avg/max) = 6.203 | 6.203 | 6.203 Mbytes
|
|
||||||
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
|
||||||
1000 0 0.106120063678768 -11.8110267448939 5244.87332482316 0 -2206.81097898003
|
|
||||||
1010 0.001 0.106120030254187 -11.8198467883806 5263.87550015043 0.136650306637598 -2206.81097929055
|
|
||||||
1020 0.002 0.106119996655714 -11.8460960476455 5267.299198699 0.542282344092749 -2206.81098022997
|
|
||||||
1030 0.003 0.106119967407682 -11.8891433919665 5252.95473019843 1.20401809237154 -2206.81098172552
|
|
||||||
1040 0.004 0.106119960016585 -11.9479778326021 5220.88686874944 2.10120827278397 -2206.81098371049
|
|
||||||
1050 0.005 0.106119961252471 -12.0212426191481 5172.58712301374 3.20622343988728 -2206.81098610703
|
|
||||||
1060 0.006 0.106119967598995 -12.1072712483404 5110.57504803718 4.48535830705751 -2206.81098879724
|
|
||||||
1070 0.007 0.106119967669058 -12.2041566468564 5038.48927079832 5.90031039867811 -2206.81099161179
|
|
||||||
1080 0.008 0.106119969263395 -12.3098693905406 4961.03212459716 7.41044810751949 -2206.8109943465
|
|
||||||
1090 0.009 0.106119960964075 -12.4224156966204 4883.31968289062 8.97568865379831 -2206.81099680112
|
|
||||||
1100 0.01 0.106119945605273 -12.5400036591612 4809.87930844463 10.5594596175303 -2206.81099883101
|
|
||||||
Loop time of 0.304678 on 4 procs for 100 steps with 500 atoms
|
|
||||||
|
|
||||||
Performance: 2.836 ns/day, 8.463 hours/ns, 328.215 timesteps/s
|
|
||||||
98.0% CPU use with 4 MPI tasks x no OpenMP threads
|
|
||||||
|
|
||||||
MPI task timing breakdown:
|
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
|
||||||
---------------------------------------------------------------
|
|
||||||
Pair | 0.071445 | 0.073018 | 0.074151 | 0.4 | 23.97
|
|
||||||
Neigh | 0.054448 | 0.055709 | 0.057528 | 0.5 | 18.28
|
|
||||||
Comm | 0.0061178 | 0.0074609 | 0.0090766 | 1.2 | 2.45
|
|
||||||
Output | 0.037489 | 0.038586 | 0.039952 | 0.5 | 12.66
|
|
||||||
Modify | 0.12826 | 0.12954 | 0.13065 | 0.3 | 42.52
|
|
||||||
Other | | 0.0003686 | | | 0.12
|
|
||||||
|
|
||||||
Nlocal: 125 ave 129 max 120 min
|
|
||||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
|
||||||
Nghost: 1387 ave 1392 max 1383 min
|
|
||||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
|
||||||
Neighs: 9125 ave 9428 max 8740 min
|
|
||||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
|
||||||
FullNghs: 18250 ave 18834 max 17520 min
|
|
||||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 73000
|
|
||||||
Ave neighs/atom = 146
|
|
||||||
Neighbor list builds = 100
|
|
||||||
Dangerous builds not checked
|
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
|
||||||
|
|
||||||
Total wall time: 0:00:00
|
|
||||||
|
|
@ -1,4 +1,4 @@
|
||||||
LAMMPS (11 May 2018)
|
LAMMPS (30 Oct 2019)
|
||||||
units metal
|
units metal
|
||||||
dimension 3
|
dimension 3
|
||||||
boundary p p p
|
boundary p p p
|
||||||
|
|
@ -12,6 +12,7 @@ read_data Norm_randXY_8x8x32.data
|
||||||
1 by 1 by 1 MPI processor grid
|
1 by 1 by 1 MPI processor grid
|
||||||
reading atoms ...
|
reading atoms ...
|
||||||
8192 atoms
|
8192 atoms
|
||||||
|
read_data CPU = 0.0127251 secs
|
||||||
|
|
||||||
mass 1 58.93
|
mass 1 58.93
|
||||||
|
|
||||||
|
|
@ -25,12 +26,12 @@ neigh_modify every 1 check no delay 0
|
||||||
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
||||||
fix 2 all langevin/spin 0.0 0.0 21
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
fix 3 all nve/spin lattice yes
|
fix 3 all nve/spin lattice moving
|
||||||
timestep 0.0001
|
timestep 0.0001
|
||||||
|
|
||||||
# define outputs and computes
|
# define outputs and computes
|
||||||
|
|
||||||
compute out_mag all compute/spin
|
compute out_mag all spin
|
||||||
compute out_pe all pe
|
compute out_pe all pe
|
||||||
compute out_ke all ke
|
compute out_ke all ke
|
||||||
compute out_temp all temp
|
compute out_temp all temp
|
||||||
|
|
@ -45,7 +46,7 @@ thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
|
||||||
thermo_modify format float %20.15g
|
thermo_modify format float %20.15g
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
dump 10 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
run 100
|
run 100
|
||||||
Neighbor list info ...
|
Neighbor list info ...
|
||||||
|
|
@ -65,33 +66,33 @@ Neighbor list info ...
|
||||||
pair build: full/bin/atomonly
|
pair build: full/bin/atomonly
|
||||||
stencil: full/bin/3d
|
stencil: full/bin/3d
|
||||||
bin: standard
|
bin: standard
|
||||||
Per MPI rank memory allocation (min/avg/max) = 18.68 | 18.68 | 18.68 Mbytes
|
Per MPI rank memory allocation (min/avg/max) = 19.68 | 19.68 | 19.68 Mbytes
|
||||||
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
||||||
0 0 0.980832325249102 -2984.9466433509 51.7121203365409 0 -38881.8459242429
|
0 0 0.0177864461018737 -1323.65841279979 1274.398774669 0 -36558.7284872918
|
||||||
10 0.001 0.980832325038224 -2984.94800197308 52.2550760237226 0.00128259392155095 -38881.8459243688
|
10 0.001 0.0177864363786085 -1323.66900862123 1270.76616762926 0.0100007025152235 -36558.7231900452
|
||||||
20 0.002 0.980832322622779 -2984.95196908579 53.4253029071033 0.0050206854169363 -38881.8459246487
|
20 0.002 0.0177864377251544 -1323.70032173151 1259.90270462032 0.0394803272360477 -36558.7075350597
|
||||||
30 0.003 0.980832317889283 -2984.95826684048 55.1488791221993 0.0109316238061975 -38881.8459250502
|
30 0.003 0.0177864511986563 -1323.75117991179 1243.50772254923 0.0871132837928349 -36558.6821082609
|
||||||
40 0.004 0.980832310888481 -2984.96649810512 57.3217709603901 0.0186091353316915 -38881.8459255204
|
40 0.004 0.0177864729727686 -1323.81992477224 1223.91535595806 0.150986538096776 -36558.6477386289
|
||||||
50 0.005 0.980832301939686 -2984.97619813381 59.8271487572311 0.0275752699737783 -38881.8459260027
|
50 0.005 0.017786495620418 -1323.90456907402 1203.45497846157 0.22877054554493 -36558.6054195788
|
||||||
60 0.006 0.980832291654664 -2984.98688847988 62.5518654049861 0.0373348857300743 -38881.8459264498
|
60 0.006 0.0177865119365897 -1324.00293472823 1183.95496070422 0.317876389336898 -36558.556239967
|
||||||
70 0.007 0.980832280861627 -2984.99812400566 65.3978892661935 0.0474235455824994 -38881.845926824
|
70 0.007 0.0177865186121948 -1324.11277680481 1166.52445270059 0.415601818818485 -36558.5013220755
|
||||||
80 0.008 0.980832270462785 -2985.00952679611 68.286219599829 0.0574425858114516 -38881.8459271072
|
80 0.008 0.0177865171615599 -1324.23190710734 1151.59958937508 0.519276751090729 -36558.4417598279
|
||||||
90 0.009 0.980832261284587 -2985.02080458573 71.1539714621652 0.0670788260497413 -38881.8459272915
|
90 0.009 0.0177865117923882 -1324.35831839963 1139.14485136813 0.626407059487507 -36558.3785566998
|
||||||
100 0.01 0.980832253960703 -2985.03175506188 73.9486358176052 0.0761100787140068 -38881.8459273845
|
100 0.01 0.0177865063215865 -1324.49029089774 1128.88117273962 0.734797362055872 -36558.3125725035
|
||||||
Loop time of 12.4286 on 1 procs for 100 steps with 8192 atoms
|
Loop time of 14.8985 on 1 procs for 100 steps with 8192 atoms
|
||||||
|
|
||||||
Performance: 0.070 ns/day, 345.239 hours/ns, 8.046 timesteps/s
|
Performance: 0.058 ns/day, 413.847 hours/ns, 6.712 timesteps/s
|
||||||
99.6% CPU use with 1 MPI tasks x no OpenMP threads
|
99.6% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
MPI task timing breakdown:
|
MPI task timing breakdown:
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
---------------------------------------------------------------
|
---------------------------------------------------------------
|
||||||
Pair | 4.0123 | 4.0123 | 4.0123 | 0.0 | 32.28
|
Pair | 4.5996 | 4.5996 | 4.5996 | 0.0 | 30.87
|
||||||
Neigh | 3.005 | 3.005 | 3.005 | 0.0 | 24.18
|
Neigh | 3.6 | 3.6 | 3.6 | 0.0 | 24.16
|
||||||
Comm | 0.041798 | 0.041798 | 0.041798 | 0.0 | 0.34
|
Comm | 0.057512 | 0.057512 | 0.057512 | 0.0 | 0.39
|
||||||
Output | 1.8465 | 1.8465 | 1.8465 | 0.0 | 14.86
|
Output | 2.4463 | 2.4463 | 2.4463 | 0.0 | 16.42
|
||||||
Modify | 3.5157 | 3.5157 | 3.5157 | 0.0 | 28.29
|
Modify | 4.1766 | 4.1766 | 4.1766 | 0.0 | 28.03
|
||||||
Other | | 0.007261 | | | 0.06
|
Other | | 0.01854 | | | 0.12
|
||||||
|
|
||||||
Nlocal: 8192 ave 8192 max 8192 min
|
Nlocal: 8192 ave 8192 max 8192 min
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
@ -109,4 +110,4 @@ Dangerous builds not checked
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
Total wall time: 0:00:12
|
Total wall time: 0:00:15
|
||||||
|
|
@ -0,0 +1,113 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
units metal
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
read_data Norm_randXY_8x8x32.data
|
||||||
|
orthogonal box = (0 0 0) to (28.32 28.32 113.28)
|
||||||
|
1 by 1 by 4 MPI processor grid
|
||||||
|
reading atoms ...
|
||||||
|
8192 atoms
|
||||||
|
read_data CPU = 0.0103889 secs
|
||||||
|
|
||||||
|
mass 1 58.93
|
||||||
|
|
||||||
|
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||||
|
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||||
|
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
|
||||||
|
|
||||||
|
neighbor 1.0 bin
|
||||||
|
neigh_modify every 1 check no delay 0
|
||||||
|
|
||||||
|
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
||||||
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
|
fix 3 all nve/spin lattice moving
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
# define outputs and computes
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
|
||||||
|
thermo_modify format float %20.15g
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 1 steps, delay 0 steps, check no
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 7.49954
|
||||||
|
ghost atom cutoff = 7.49954
|
||||||
|
binsize = 3.74977, bins = 8 8 31
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||||
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: halffull/newton
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(2) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 8.422 | 8.508 | 8.751 Mbytes
|
||||||
|
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
||||||
|
0 0 0.0177864461018739 -1323.65841279979 1274.398774669 0 -37220.5576936996
|
||||||
|
10 0.001 0.0177864050983603 -1323.66900862096 1270.76618998865 0.0100007022583634 -37220.5576943555
|
||||||
|
20 0.002 0.0177863936833753 -1323.70032172864 1259.90276925185 0.0394803245313843 -37220.5576959254
|
||||||
|
30 0.003 0.0177864120892274 -1323.75117990111 1243.50783331745 0.087113273744231 -37220.5576982173
|
||||||
|
40 0.004 0.0177864533855652 -1323.8199247464 1223.91551103958 0.150986513868405 -37220.557701015
|
||||||
|
50 0.005 0.0177865078997919 -1323.90456902433 1203.45516787752 0.228770499151177 -37220.5577041159
|
||||||
|
60 0.006 0.0177865576955448 -1324.0029346455 1183.95517338662 0.317876312538184 -37220.5577073314
|
||||||
|
70 0.007 0.0177865860816348 -1324.11277667948 1166.52467969539 0.415601703342581 -37220.5577104775
|
||||||
|
80 0.008 0.0177865881669081 -1324.23190693081 1151.59982868413 0.519276589926842 -37220.557713381
|
||||||
|
90 0.009 0.0177865780982769 -1324.35831816525 1139.14509878533 0.626406847905203 -37220.557715901
|
||||||
|
100 0.01 0.017786564605084 -1324.49029060173 1128.88143013641 0.734797098519806 -37220.557717952
|
||||||
|
Loop time of 4.32342 on 4 procs for 100 steps with 8192 atoms
|
||||||
|
|
||||||
|
Performance: 0.200 ns/day, 120.095 hours/ns, 23.130 timesteps/s
|
||||||
|
99.8% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 1.185 | 1.1925 | 1.1991 | 0.5 | 27.58
|
||||||
|
Neigh | 0.93459 | 0.93934 | 0.94983 | 0.6 | 21.73
|
||||||
|
Comm | 0.042462 | 0.059373 | 0.069249 | 4.1 | 1.37
|
||||||
|
Output | 0.61823 | 0.63273 | 0.64528 | 1.3 | 14.63
|
||||||
|
Modify | 1.4827 | 1.4955 | 1.5099 | 0.8 | 34.59
|
||||||
|
Other | | 0.003968 | | | 0.09
|
||||||
|
|
||||||
|
Nlocal: 2048 ave 2061 max 2035 min
|
||||||
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||||
|
Nghost: 5765 ave 5778 max 5752 min
|
||||||
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||||
|
Neighs: 143360 ave 144262 max 142469 min
|
||||||
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||||
|
FullNghs: 286720 ave 288540 max 284900 min
|
||||||
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 1146880
|
||||||
|
Ave neighs/atom = 140
|
||||||
|
Neighbor list builds = 100
|
||||||
|
Dangerous builds not checked
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:04
|
||||||
|
|
@ -1,4 +1,4 @@
|
||||||
LAMMPS (11 May 2018)
|
LAMMPS (30 Oct 2019)
|
||||||
# start a spin-lattice simulation from a data file
|
# start a spin-lattice simulation from a data file
|
||||||
units metal
|
units metal
|
||||||
atom_style spin
|
atom_style spin
|
||||||
|
|
@ -10,11 +10,13 @@ boundary p p p
|
||||||
atom_modify map array
|
atom_modify map array
|
||||||
|
|
||||||
read_restart restart_hcp_cobalt.equil
|
read_restart restart_hcp_cobalt.equil
|
||||||
|
WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:742)
|
||||||
restoring atom style spin from restart
|
restoring atom style spin from restart
|
||||||
orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
|
orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
|
||||||
1 by 1 by 1 MPI processor grid
|
1 by 1 by 1 MPI processor grid
|
||||||
restoring pair style spin/exchange from restart
|
restoring pair style spin/exchange from restart
|
||||||
500 atoms
|
500 atoms
|
||||||
|
read_restart CPU = 0.000396967 secs
|
||||||
|
|
||||||
# setting mass, mag. moments, and interactions
|
# setting mass, mag. moments, and interactions
|
||||||
|
|
||||||
|
|
@ -30,12 +32,12 @@ neigh_modify every 1 check no delay 0
|
||||||
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
||||||
fix 2 all langevin/spin 0.0 0.0 21
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
fix 3 all nve/spin lattice yes
|
fix 3 all nve/spin lattice moving
|
||||||
timestep 0.0001
|
timestep 0.0001
|
||||||
|
|
||||||
# define outputs
|
# define outputs
|
||||||
|
|
||||||
compute out_mag all compute/spin
|
compute out_mag all spin
|
||||||
compute out_pe all pe
|
compute out_pe all pe
|
||||||
compute out_ke all ke
|
compute out_ke all ke
|
||||||
compute out_temp all temp
|
compute out_temp all temp
|
||||||
|
|
@ -70,33 +72,33 @@ Neighbor list info ...
|
||||||
pair build: full/bin/atomonly
|
pair build: full/bin/atomonly
|
||||||
stencil: full/bin/3d
|
stencil: full/bin/3d
|
||||||
bin: standard
|
bin: standard
|
||||||
Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 Mbytes
|
Per MPI rank memory allocation (min/avg/max) = 6.816 | 6.816 | 6.816 Mbytes
|
||||||
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
||||||
1000 0 0.106120063678768 -11.8110267448938 5244.87332482316 0 -2206.81097898043
|
1000 0 0.108317262557656 -10.7649197733649 2538.4247868621 0 -2200.38241212222
|
||||||
1010 0.001 0.106120047478105 -11.8198467887534 5263.87502105137 0.136650312456579 -2206.81097929055
|
1010 0.001 0.108317281393701 -10.7743543303502 2527.22692799144 0.146167392153018 -2200.3776953858
|
||||||
1020 0.002 0.106120026430373 -11.8460960518731 5267.29822866382 0.542282409605327 -2206.81098022997
|
1020 0.002 0.108317318482233 -10.8022550516195 2509.47863584151 0.577304300153637 -2200.36374625815
|
||||||
1030 0.003 0.106120005015917 -11.8891434078861 5252.95323564256 1.204018338139 -2206.81098172551
|
1030 0.003 0.108317366763426 -10.8476659807571 2487.5614649682 1.27529086243277 -2200.34104256596
|
||||||
1040 0.004 0.106119988532653 -11.9479778701641 5220.88508622311 2.10120884995911 -2206.81098371047
|
1040 0.004 0.108317415532953 -10.9092708333549 2463.97963921611 2.21443906326453 -2200.31024227618
|
||||||
1050 0.005 0.10611998133687 -12.021242685853 5172.58549378915 3.20622445795757 -2206.81098610701
|
1050 0.005 0.108317453851058 -10.98553406179 2440.70473642157 3.36396898978859 -2200.27211302201
|
||||||
1060 0.006 0.10611998489458 -12.107271344148 5110.57395203849 4.48535975411235 -2206.81098879725
|
1060 0.006 0.108317473584086 -11.0748008072977 2418.66477599297 4.68991434259399 -2200.22748216359
|
||||||
1070 0.007 0.106119996964771 -12.204156761765 5038.48903231346 5.9003121044977 -2206.81099161183
|
1070 0.007 0.108317471632913 -11.175325501803 2397.59274785581 6.15596240129541 -2200.17722244953
|
||||||
1080 0.008 0.106120013042521 -12.3098695046152 4961.0327167967 7.4104497466856 -2206.81099434653
|
1080 0.008 0.108317450667394 -11.2852665400894 2376.32871275528 7.7237909750654 -2200.12225459883
|
||||||
1090 0.009 0.106120029236234 -12.4224157835754 4883.3210922213 8.97568980540163 -2206.81099680117
|
1090 0.009 0.108317417687893 -11.4027246787047 2353.52646917989 9.35409156720424 -2200.06352807392
|
||||||
1100 0.01 0.106120044071404 -12.5400036896932 4809.88136080052 10.559459821976 -2206.81099883104
|
1100 0.01 0.108317381194814 -11.52585602487 2328.41541723561 11.0087303030003 -2200.0019646458
|
||||||
Loop time of 0.833234 on 1 procs for 100 steps with 500 atoms
|
Loop time of 0.964681 on 1 procs for 100 steps with 500 atoms
|
||||||
|
|
||||||
Performance: 1.037 ns/day, 23.145 hours/ns, 120.014 timesteps/s
|
Performance: 0.896 ns/day, 26.797 hours/ns, 103.661 timesteps/s
|
||||||
99.7% CPU use with 1 MPI tasks x no OpenMP threads
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
MPI task timing breakdown:
|
MPI task timing breakdown:
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
---------------------------------------------------------------
|
---------------------------------------------------------------
|
||||||
Pair | 0.26558 | 0.26558 | 0.26558 | 0.0 | 31.87
|
Pair | 0.29842 | 0.29842 | 0.29842 | 0.0 | 30.93
|
||||||
Neigh | 0.21352 | 0.21352 | 0.21352 | 0.0 | 25.62
|
Neigh | 0.25359 | 0.25359 | 0.25359 | 0.0 | 26.29
|
||||||
Comm | 0.0057988 | 0.0057988 | 0.0057988 | 0.0 | 0.70
|
Comm | 0.0069926 | 0.0069926 | 0.0069926 | 0.0 | 0.72
|
||||||
Output | 0.12463 | 0.12463 | 0.12463 | 0.0 | 14.96
|
Output | 0.14398 | 0.14398 | 0.14398 | 0.0 | 14.93
|
||||||
Modify | 0.22275 | 0.22275 | 0.22275 | 0.0 | 26.73
|
Modify | 0.26045 | 0.26045 | 0.26045 | 0.0 | 27.00
|
||||||
Other | | 0.0009537 | | | 0.11
|
Other | | 0.001249 | | | 0.13
|
||||||
|
|
||||||
Nlocal: 500 ave 500 max 500 min
|
Nlocal: 500 ave 500 max 500 min
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
@ -114,4 +116,4 @@ Dangerous builds not checked
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
Total wall time: 0:00:00
|
Total wall time: 0:00:01
|
||||||
|
|
@ -0,0 +1,118 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# start a spin-lattice simulation from a data file
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
read_restart restart_hcp_cobalt.equil
|
||||||
|
restoring atom style spin from restart
|
||||||
|
orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
restoring pair style spin/exchange from restart
|
||||||
|
500 atoms
|
||||||
|
read_restart CPU = 0.000922918 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions
|
||||||
|
|
||||||
|
mass 1 58.93
|
||||||
|
|
||||||
|
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||||
|
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||||
|
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
|
||||||
|
|
||||||
|
neighbor 1.0 bin
|
||||||
|
neigh_modify every 1 check no delay 0
|
||||||
|
|
||||||
|
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
||||||
|
fix 2 all langevin/spin 0.0 0.0 21
|
||||||
|
|
||||||
|
fix 3 all nve/spin lattice moving
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
# define outputs
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
|
||||||
|
thermo_modify format float %20.15g
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 1 steps, delay 0 steps, check no
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 7.49954
|
||||||
|
ghost atom cutoff = 7.49954
|
||||||
|
binsize = 3.74977, bins = 4 6 6
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||||
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: halffull/newton
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(2) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes
|
||||||
|
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
||||||
|
1000 0 0.108317262557656 -10.7649197733649 2538.4247868621 0 -2205.7648720085
|
||||||
|
1010 0.001 0.108317290362529 -10.7743543303489 2527.22680531097 0.146167392137698 -2205.76487255096
|
||||||
|
1020 0.002 0.108317316207642 -10.8022550521284 2509.47840782645 0.577304308061779 -2205.76487378396
|
||||||
|
1030 0.003 0.108317335980455 -10.8476659832667 2487.56119588937 1.27529090130452 -2205.76487555634
|
||||||
|
1040 0.004 0.108317347902639 -10.9092708400684 2463.97936529674 2.21443916694928 -2205.76487769286
|
||||||
|
1050 0.005 0.108317349786635 -10.9855340757384 2440.7044253165 3.36396920446814 -2205.76488005291
|
||||||
|
1060 0.006 0.108317342445881 -11.0748008315013 2418.66438763214 4.68991471343994 -2205.76488256723
|
||||||
|
1070 0.007 0.10831733355314 -11.1753255362286 2397.59228728929 6.15596292529133 -2205.76488520046
|
||||||
|
1080 0.008 0.108317320750099 -11.2852665775656 2376.32820919279 7.7237915384778 -2205.76488786888
|
||||||
|
1090 0.009 0.108317304079233 -11.402724701646 2353.52588586648 9.35409189724323 -2205.7648904133
|
||||||
|
1100 0.01 0.108317284409678 -11.5258560062539 2328.41472376239 11.0087299868288 -2205.76489265829
|
||||||
|
Loop time of 0.410707 on 4 procs for 100 steps with 500 atoms
|
||||||
|
|
||||||
|
Performance: 2.104 ns/day, 11.409 hours/ns, 243.483 timesteps/s
|
||||||
|
99.7% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.083043 | 0.083714 | 0.084202 | 0.1 | 20.38
|
||||||
|
Neigh | 0.063158 | 0.064429 | 0.065314 | 0.3 | 15.69
|
||||||
|
Comm | 0.012237 | 0.013588 | 0.014798 | 0.8 | 3.31
|
||||||
|
Output | 0.039088 | 0.040653 | 0.042176 | 0.6 | 9.90
|
||||||
|
Modify | 0.20645 | 0.20795 | 0.20945 | 0.2 | 50.63
|
||||||
|
Other | | 0.0003724 | | | 0.09
|
||||||
|
|
||||||
|
Nlocal: 125 ave 127 max 122 min
|
||||||
|
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||||
|
Nghost: 1387 ave 1390 max 1385 min
|
||||||
|
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||||
|
Neighs: 9125 ave 9272 max 8945 min
|
||||||
|
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||||
|
FullNghs: 18250 ave 18542 max 17812 min
|
||||||
|
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||||
|
|
||||||
|
Total # of neighbors = 73000
|
||||||
|
Ave neighs/atom = 146
|
||||||
|
Neighbor list builds = 100
|
||||||
|
Dangerous builds not checked
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:00
|
||||||
|
|
@ -1,4 +1,4 @@
|
||||||
LAMMPS (11 May 2018)
|
LAMMPS (30 Oct 2019)
|
||||||
# fcc cobalt in a 3d periodic box
|
# fcc cobalt in a 3d periodic box
|
||||||
|
|
||||||
units metal
|
units metal
|
||||||
|
|
@ -18,7 +18,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
|
||||||
1 by 1 by 1 MPI processor grid
|
1 by 1 by 1 MPI processor grid
|
||||||
create_atoms 1 box
|
create_atoms 1 box
|
||||||
Created 500 atoms
|
Created 500 atoms
|
||||||
Time spent = 0.00027585 secs
|
create_atoms CPU = 0.000552893 secs
|
||||||
|
|
||||||
# setting mass, mag. moments, and interactions for cobalt
|
# setting mass, mag. moments, and interactions for cobalt
|
||||||
|
|
||||||
|
|
@ -36,12 +36,12 @@ neigh_modify every 10 check yes delay 20
|
||||||
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
||||||
fix 2 all langevin/spin 100.0 0.01 21
|
fix 2 all langevin/spin 100.0 0.01 21
|
||||||
|
|
||||||
fix 3 all nve/spin lattice no
|
fix 3 all nve/spin lattice frozen
|
||||||
timestep 0.0001
|
timestep 0.0001
|
||||||
|
|
||||||
# compute and output options
|
# compute and output options
|
||||||
|
|
||||||
compute out_mag all compute/spin
|
compute out_mag all spin
|
||||||
compute out_pe all pe
|
compute out_pe all pe
|
||||||
compute out_ke all ke
|
compute out_ke all ke
|
||||||
compute out_temp all temp
|
compute out_temp all temp
|
||||||
|
|
@ -70,33 +70,33 @@ Neighbor list info ...
|
||||||
pair build: full/bin/atomonly
|
pair build: full/bin/atomonly
|
||||||
stencil: full/bin/3d
|
stencil: full/bin/3d
|
||||||
bin: standard
|
bin: standard
|
||||||
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
|
Per MPI rank memory allocation (min/avg/max) = 6.947 | 6.947 | 6.947 Mbytes
|
||||||
Step Time v_magnorm v_emag Temp TotEng
|
Step Time v_magnorm v_emag Temp TotEng
|
||||||
0 0 0.076558814 1.7982359 0 1.7982359
|
0 0 0.076558814 1.7982359 0 0.89911794
|
||||||
100 0.01 0.079107243 0.56368447 0 0.56368447
|
100 0.01 0.077628154 0.73387834 0 0.36693917
|
||||||
200 0.02 0.08225862 -0.42421042 0 -0.42421042
|
200 0.02 0.076678996 -0.4048463 0 -0.20242315
|
||||||
300 0.03 0.08397714 -1.4964948 0 -1.4964948
|
300 0.03 0.079174837 -1.3519103 0 -0.67595514
|
||||||
400 0.04 0.084704989 -2.6740652 0 -2.6740652
|
400 0.04 0.085031632 -3.0345702 0 -1.5172851
|
||||||
500 0.05 0.087486342 -4.2043382 0 -4.2043382
|
500 0.05 0.08702747 -4.0853256 0 -2.0426628
|
||||||
600 0.06 0.09187261 -5.6687169 0 -5.6687169
|
600 0.06 0.087066482 -5.259549 0 -2.6297745
|
||||||
700 0.07 0.096925249 -6.937499 0 -6.937499
|
700 0.07 0.089788894 -6.629076 0 -3.314538
|
||||||
800 0.08 0.098988236 -8.2456715 0 -8.2456715
|
800 0.08 0.091699611 -8.0574087 0 -4.0287043
|
||||||
900 0.09 0.10434092 -10.111953 0 -10.111953
|
900 0.09 0.090038899 -9.2012019 0 -4.600601
|
||||||
1000 0.1 0.10612006 -11.811027 0 -11.811027
|
1000 0.1 0.093257309 -10.470452 0 -5.2352261
|
||||||
Loop time of 2.60215 on 1 procs for 1000 steps with 500 atoms
|
Loop time of 3.37852 on 1 procs for 1000 steps with 500 atoms
|
||||||
|
|
||||||
Performance: 3.320 ns/day, 7.228 hours/ns, 384.297 timesteps/s
|
Performance: 2.557 ns/day, 9.385 hours/ns, 295.987 timesteps/s
|
||||||
99.0% CPU use with 1 MPI tasks x no OpenMP threads
|
99.6% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
MPI task timing breakdown:
|
MPI task timing breakdown:
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
---------------------------------------------------------------
|
---------------------------------------------------------------
|
||||||
Pair | 0.35178 | 0.35178 | 0.35178 | 0.0 | 13.52
|
Pair | 0.45808 | 0.45808 | 0.45808 | 0.0 | 13.56
|
||||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 0.55
|
Comm | 0.019707 | 0.019707 | 0.019707 | 0.0 | 0.58
|
||||||
Output | 1.2046 | 1.2046 | 1.2046 | 0.0 | 46.29
|
Output | 1.3865 | 1.3865 | 1.3865 | 0.0 | 41.04
|
||||||
Modify | 1.0274 | 1.0274 | 1.0274 | 0.0 | 39.48
|
Modify | 1.5106 | 1.5106 | 1.5106 | 0.0 | 44.71
|
||||||
Other | | 0.004006 | | | 0.15
|
Other | | 0.003624 | | | 0.11
|
||||||
|
|
||||||
Nlocal: 500 ave 500 max 500 min
|
Nlocal: 500 ave 500 max 500 min
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
@ -116,4 +116,4 @@ write_restart restart_hcp_cobalt.equil
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
Total wall time: 0:00:02
|
Total wall time: 0:00:03
|
||||||
|
|
@ -1,4 +1,4 @@
|
||||||
LAMMPS (11 May 2018)
|
LAMMPS (30 Oct 2019)
|
||||||
# fcc cobalt in a 3d periodic box
|
# fcc cobalt in a 3d periodic box
|
||||||
|
|
||||||
units metal
|
units metal
|
||||||
|
|
@ -18,7 +18,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
|
||||||
1 by 2 by 2 MPI processor grid
|
1 by 2 by 2 MPI processor grid
|
||||||
create_atoms 1 box
|
create_atoms 1 box
|
||||||
Created 500 atoms
|
Created 500 atoms
|
||||||
Time spent = 0.000257969 secs
|
create_atoms CPU = 0.000751972 secs
|
||||||
|
|
||||||
# setting mass, mag. moments, and interactions for cobalt
|
# setting mass, mag. moments, and interactions for cobalt
|
||||||
|
|
||||||
|
|
@ -36,12 +36,12 @@ neigh_modify every 10 check yes delay 20
|
||||||
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
||||||
fix 2 all langevin/spin 100.0 0.01 21
|
fix 2 all langevin/spin 100.0 0.01 21
|
||||||
|
|
||||||
fix 3 all nve/spin lattice no
|
fix 3 all nve/spin lattice frozen
|
||||||
timestep 0.0001
|
timestep 0.0001
|
||||||
|
|
||||||
# compute and output options
|
# compute and output options
|
||||||
|
|
||||||
compute out_mag all compute/spin
|
compute out_mag all spin
|
||||||
compute out_pe all pe
|
compute out_pe all pe
|
||||||
compute out_ke all ke
|
compute out_ke all ke
|
||||||
compute out_temp all temp
|
compute out_temp all temp
|
||||||
|
|
@ -70,33 +70,33 @@ Neighbor list info ...
|
||||||
pair build: full/bin/atomonly
|
pair build: full/bin/atomonly
|
||||||
stencil: full/bin/3d
|
stencil: full/bin/3d
|
||||||
bin: standard
|
bin: standard
|
||||||
Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes
|
Per MPI rank memory allocation (min/avg/max) = 6.868 | 6.868 | 6.868 Mbytes
|
||||||
Step Time v_magnorm v_emag Temp TotEng
|
Step Time v_magnorm v_emag Temp TotEng
|
||||||
0 0 0.076558814 1.7982359 0 1.7982359
|
0 0 0.076558814 1.7982359 0 1.7982359
|
||||||
100 0.01 0.081414414 0.70545723 0 0.70545723
|
100 0.01 0.078299981 0.88259584 0 0.88259584
|
||||||
200 0.02 0.084519539 -0.33171078 0 -0.33171078
|
200 0.02 0.081260508 -0.43484722 0 -0.43484722
|
||||||
300 0.03 0.089334139 -1.3988283 0 -1.3988283
|
300 0.03 0.081195603 -1.7408209 0 -1.7408209
|
||||||
400 0.04 0.092873722 -2.8519371 0 -2.8519371
|
400 0.04 0.087298495 -3.4139038 0 -3.4139038
|
||||||
500 0.05 0.0970839 -4.1531164 0 -4.1531164
|
500 0.05 0.087663924 -4.3766089 0 -4.3766089
|
||||||
600 0.06 0.099626132 -5.7993765 0 -5.7993765
|
600 0.06 0.091713683 -5.8534921 0 -5.8534921
|
||||||
700 0.07 0.10467169 -7.3011333 0 -7.3011333
|
700 0.07 0.093779119 -6.706628 0 -6.706628
|
||||||
800 0.08 0.10893493 -8.6918141 0 -8.6918141
|
800 0.08 0.097960611 -7.8688568 0 -7.8688568
|
||||||
900 0.09 0.11389657 -10.236174 0 -10.236174
|
900 0.09 0.10193463 -9.5888008 0 -9.5888008
|
||||||
1000 0.1 0.1180057 -11.896933 0 -11.896933
|
1000 0.1 0.10831726 -10.76492 0 -10.76492
|
||||||
Loop time of 1.05012 on 4 procs for 1000 steps with 500 atoms
|
Loop time of 1.70473 on 4 procs for 1000 steps with 500 atoms
|
||||||
|
|
||||||
Performance: 8.228 ns/day, 2.917 hours/ns, 952.272 timesteps/s
|
Performance: 5.068 ns/day, 4.735 hours/ns, 586.602 timesteps/s
|
||||||
98.1% CPU use with 4 MPI tasks x no OpenMP threads
|
99.6% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
MPI task timing breakdown:
|
MPI task timing breakdown:
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
---------------------------------------------------------------
|
---------------------------------------------------------------
|
||||||
Pair | 0.08972 | 0.090456 | 0.091872 | 0.3 | 8.61
|
Pair | 0.11636 | 0.11927 | 0.12069 | 0.5 | 7.00
|
||||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
Comm | 0.016958 | 0.018047 | 0.019791 | 0.8 | 1.72
|
Comm | 0.049208 | 0.052445 | 0.057424 | 1.4 | 3.08
|
||||||
Output | 0.36286 | 0.37483 | 0.38975 | 1.6 | 35.69
|
Output | 0.38579 | 0.40345 | 0.4199 | 2.0 | 23.67
|
||||||
Modify | 0.55131 | 0.56541 | 0.57702 | 1.3 | 53.84
|
Modify | 1.1138 | 1.1282 | 1.1436 | 1.1 | 66.18
|
||||||
Other | | 0.001374 | | | 0.13
|
Other | | 0.001322 | | | 0.08
|
||||||
|
|
||||||
Nlocal: 125 ave 125 max 125 min
|
Nlocal: 125 ave 125 max 125 min
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
@ -0,0 +1,120 @@
|
||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
DATE=19Nov19
|
||||||
|
|
||||||
|
# bfo
|
||||||
|
cd bfo/
|
||||||
|
../../../src/lmp_serial -in in.spin.bfo
|
||||||
|
cp log.lammps log.${DATE}.spin.bfo.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.bfo
|
||||||
|
cp log.lammps log.${DATE}.spin.bfo.g++.4
|
||||||
|
rm log.lammps log.cite dump*.lammpstrj
|
||||||
|
cd ..
|
||||||
|
|
||||||
|
# fcc cobalt
|
||||||
|
cd cobalt_fcc/
|
||||||
|
../../../src/lmp_serial -in in.spin.cobalt_fcc
|
||||||
|
cp log.lammps log.${DATE}.spin.cobalt_fcc.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.cobalt_fcc
|
||||||
|
cp log.lammps log.${DATE}.spin.cobalt_fcc.g++.4
|
||||||
|
rm log.lammps log.cite dump*.lammpstrj
|
||||||
|
cd ..
|
||||||
|
|
||||||
|
# hcp cobalt
|
||||||
|
cd cobalt_hcp/
|
||||||
|
../../../src/lmp_serial -in in.spin.cobalt_hcp
|
||||||
|
cp log.lammps log.${DATE}.spin.cobalt_hcp.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.cobalt_hcp
|
||||||
|
cp log.lammps log.${DATE}.spin.cobalt_hcp.g++.4
|
||||||
|
rm log.lammps log.cite dump*.lammpstrj
|
||||||
|
cd ..
|
||||||
|
|
||||||
|
# dipole spin
|
||||||
|
cd dipole_spin/
|
||||||
|
../../../src/lmp_serial -in in.spin.iron_dipole_cut
|
||||||
|
cp log.lammps log.${DATE}.spin.iron_dipole_cut.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_dipole_cut
|
||||||
|
cp log.lammps log.${DATE}.spin.iron_dipole_cut.g++.4
|
||||||
|
../../../src/lmp_serial -in in.spin.iron_dipole_ewald
|
||||||
|
cp log.lammps log.${DATE}.spin.iron_dipole_ewald.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_dipole_ewald
|
||||||
|
cp log.lammps log.${DATE}.spin.iron_dipole_ewald.g++.4
|
||||||
|
../../../src/lmp_serial -in in.spin.iron_dipole_pppm
|
||||||
|
cp log.lammps log.${DATE}.spin.iron_dipole_pppm.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_dipole_pppm
|
||||||
|
cp log.lammps log.${DATE}.spin.iron_dipole_pppm.g++.4
|
||||||
|
rm log.lammps log.cite dump*.lammpstrj
|
||||||
|
cd ..
|
||||||
|
|
||||||
|
# bcc iron
|
||||||
|
cd iron/
|
||||||
|
../../../src/lmp_serial -in in.spin.iron
|
||||||
|
cp log.lammps log.${DATE}.spin.iron.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron
|
||||||
|
cp log.lammps log.${DATE}.spin.iron.g++.4
|
||||||
|
../../../src/lmp_serial -in in.spin.iron_cubic
|
||||||
|
cp log.lammps log.${DATE}.spin.iron_cubic.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_cubic
|
||||||
|
cp log.lammps log.${DATE}.spin.iron_cubic.g++.4
|
||||||
|
rm log.lammps log.cite dump*.lammpstrj
|
||||||
|
cd ..
|
||||||
|
|
||||||
|
# fcc nickel
|
||||||
|
cd nickel/
|
||||||
|
../../../src/lmp_serial -in in.spin.nickel
|
||||||
|
cp log.lammps log.${DATE}.spin.nickel.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.nickel
|
||||||
|
cp log.lammps log.${DATE}.spin.nickel.g++.4
|
||||||
|
../../../src/lmp_serial -in in.spin.nickel_cubic
|
||||||
|
cp log.lammps log.${DATE}.spin.nickel_cubic.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.nickel_cubic
|
||||||
|
cp log.lammps log.${DATE}.spin.nickel_cubic.g++.4
|
||||||
|
rm log.lammps log.cite dump*.lammpstrj
|
||||||
|
cd ..
|
||||||
|
|
||||||
|
# read restart
|
||||||
|
cd read_restart/
|
||||||
|
../../../src/lmp_serial -in in.spin.write_restart
|
||||||
|
cp log.lammps log.${DATE}.spin.write_restart.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.write_restart
|
||||||
|
cp log.lammps log.${DATE}.spin.write_restart.g++.4
|
||||||
|
../../../src/lmp_serial -in in.spin.restart
|
||||||
|
cp log.lammps log.${DATE}.spin.restart.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.restart
|
||||||
|
cp log.lammps log.${DATE}.spin.restart.g++.4
|
||||||
|
../../../src/lmp_serial -in in.spin.read_data
|
||||||
|
cp log.lammps log.${DATE}.spin.read_data.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.read_data
|
||||||
|
cp log.lammps log.${DATE}.spin.read_data.g++.4
|
||||||
|
rm log.lammps log.cite dump*.lammpstrj
|
||||||
|
cd ..
|
||||||
|
|
||||||
|
# setforce
|
||||||
|
cd setforce_spin/
|
||||||
|
../../../src/lmp_serial -in in.spin.setforce
|
||||||
|
cp log.lammps log.${DATE}.spin.setforce.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.setforce
|
||||||
|
cp log.lammps log.${DATE}.spin.setforce.g++.4
|
||||||
|
rm log.lammps log.cite dump*.lammpstrj
|
||||||
|
cd ..
|
||||||
|
|
||||||
|
# spin minimizers
|
||||||
|
cd spinmin/
|
||||||
|
../../../src/lmp_serial -in in.spin.bfo_min
|
||||||
|
cp log.lammps log.${DATE}.spin.bfo_min.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.bfo_min
|
||||||
|
cp log.lammps log.${DATE}.spin.bfo_min.g++.4
|
||||||
|
../../../src/lmp_serial -in in.spin.bfo_min_cg
|
||||||
|
cp log.lammps log.${DATE}.spin.bfo_min_cg.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.bfo_min_cg
|
||||||
|
cp log.lammps log.${DATE}.spin.bfo_min_cg.g++.4
|
||||||
|
../../../src/lmp_serial -in in.spin.bfo_min_lbfgs
|
||||||
|
cp log.lammps log.${DATE}.spin.bfo_min_lbfgs.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.bfo_min_lbfgs
|
||||||
|
cp log.lammps log.${DATE}.spin.bfo_min_lbfgs.g++.4
|
||||||
|
../../../src/lmp_serial -in in.spin.iron_min
|
||||||
|
cp log.lammps log.${DATE}.spin.iron_min.g++.1
|
||||||
|
mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_min
|
||||||
|
cp log.lammps log.${DATE}.spin.iron_min.g++.4
|
||||||
|
rm log.lammps log.cite dump*.lammpstrj
|
||||||
|
cd ..
|
||||||
|
|
@ -8,7 +8,7 @@ atom_style spin
|
||||||
atom_modify map array
|
atom_modify map array
|
||||||
|
|
||||||
lattice sc 3.0
|
lattice sc 3.0
|
||||||
region box block 0.0 10.0 0.0 10.0 0.0 1.0
|
region box block 0.0 10.0 0.0 10.0 0.0 4.0
|
||||||
create_box 2 box
|
create_box 2 box
|
||||||
region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
|
region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
|
||||||
region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
|
region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
|
||||||
|
|
@ -47,13 +47,13 @@ variable magnorm equal c_out_mag[4]
|
||||||
variable emag equal c_out_mag[5]
|
variable emag equal c_out_mag[5]
|
||||||
variable tmag equal c_out_mag[6]
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
thermo 1000
|
thermo 100
|
||||||
thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
|
thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
|
||||||
thermo_modify format float %20.15g
|
thermo_modify format float %20.15g
|
||||||
|
|
||||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
dump 1 all custom 1000 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
|
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
min_style spin
|
min_style spin
|
||||||
min_modify alpha_damp 1.0 discrete_factor 20.0
|
min_modify alpha_damp 1.0 discrete_factor 20.0
|
||||||
minimize 1.0e-16 1.0e-16 50000 1000
|
minimize 1.0e-16 1.0e-16 1000 100
|
||||||
|
|
@ -0,0 +1,141 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
|
||||||
|
units metal
|
||||||
|
dimension 3
|
||||||
|
boundary f f f
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice sc 3.0
|
||||||
|
Lattice spacing in x,y,z = 3 3 3
|
||||||
|
region box block 0.0 10.0 0.0 10.0 0.0 4.0
|
||||||
|
create_box 2 box
|
||||||
|
Created orthogonal box = (0 0 0) to (30 30 12)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
|
||||||
|
region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
|
||||||
|
create_atoms 1 region reg1
|
||||||
|
Created 120 atoms
|
||||||
|
create_atoms CPU = 0.000998974 secs
|
||||||
|
create_atoms 2 region reg2
|
||||||
|
Created 80 atoms
|
||||||
|
create_atoms CPU = 4.1008e-05 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 55.845
|
||||||
|
mass 2 55.845
|
||||||
|
set region reg1 spin 2.2 0.0 0.0 1.0
|
||||||
|
120 settings made for spin
|
||||||
|
set region reg2 spin/random 31 2.2
|
||||||
|
80 settings made for spin/random
|
||||||
|
|
||||||
|
group fixed_spin region reg1
|
||||||
|
120 atoms in group fixed_spin
|
||||||
|
|
||||||
|
pair_style hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
|
||||||
|
pair_coeff * * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211
|
||||||
|
pair_coeff * * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
fix 2 fixed_spin setforce/spin 0.0 0.0 0.0
|
||||||
|
fix 3 all langevin/spin 0.0 0.1 21
|
||||||
|
fix 4 all nve/spin lattice frozen
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
variable magx equal c_out_mag[1]
|
||||||
|
variable magy equal c_out_mag[2]
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
|
||||||
|
thermo_modify format float %20.15g
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
|
min_style spin
|
||||||
|
min_modify alpha_damp 1.0 discrete_factor 20.0
|
||||||
|
minimize 1.0e-16 1.0e-16 1000 100
|
||||||
|
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 1 steps, delay 0 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 3.2
|
||||||
|
ghost atom cutoff = 3.2
|
||||||
|
binsize = 1.6, bins = 19 19 8
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||||
|
(1) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(2) pair spin/dmi, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 7.215 | 7.215 | 7.215 Mbytes
|
||||||
|
Step Time v_magx v_magz v_magnorm v_tmag TotEng
|
||||||
|
0 0 0.000143282585570239 0.615515043943419 0.615726279597251 24.9364200982478 0.121881906963737
|
||||||
|
100 0.01 0.000616167502203097 0.594467364025194 0.594498630048783 0.00188964439583802 0.0371335982020527
|
||||||
|
200 0.02 0.000498981016106215 0.595175581059792 0.595218717456538 0.000158614984300385 0.036877233648055
|
||||||
|
300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 1.44454891242177e-05 0.0368548794182375
|
||||||
|
400 0.04 7.98967577397158e-05 0.595395828381057 0.595440657806237 1.50721782707597e-06 0.0368527556548781
|
||||||
|
500 0.05 2.9121648914103e-05 0.595403174462525 0.595448064489507 1.74330474543395e-07 0.0368525254239539
|
||||||
|
600 0.06 1.04772320898497e-05 0.595404457003426 0.595449362424563 2.12204214498221e-08 0.0368524982492743
|
||||||
|
700 0.07 3.74634771616422e-06 0.595404627382825 0.595449536940641 2.63852407890463e-09 0.036852494912626
|
||||||
|
800 0.08 1.33525617457914e-06 0.595404626884198 0.595449537611055 3.30772506699851e-10 0.0368524944963445
|
||||||
|
900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 4.15940445257144e-11 0.0368524944440918
|
||||||
|
1000 0.1 1.68843135202601e-07 0.59540460640039 0.595449517580793 5.23632581178917e-12 0.036852494437518
|
||||||
|
Loop time of 0.0966749 on 1 procs for 1000 steps with 200 atoms
|
||||||
|
|
||||||
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = max iterations
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
0.121881906964 0.0368524944375 0.0368524944375
|
||||||
|
Force two-norm initial, final = 0 0
|
||||||
|
Force max component initial, final = 0 0
|
||||||
|
Final line search alpha, max atom move = 0 0
|
||||||
|
Iterations, force evaluations = 1000 1000
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.08679 | 0.08679 | 0.08679 | 0.0 | 89.77
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.08
|
||||||
|
Output | 0.0033231 | 0.0033231 | 0.0033231 | 0.0 | 3.44
|
||||||
|
Modify | 0.0022919 | 0.0022919 | 0.0022919 | 0.0 | 2.37
|
||||||
|
Other | | 0.004197 | | | 4.34
|
||||||
|
|
||||||
|
Nlocal: 200 ave 200 max 200 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 920 ave 920 max 920 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 920
|
||||||
|
Ave neighs/atom = 4.6
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:00
|
||||||
|
|
@ -0,0 +1,141 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
|
||||||
|
units metal
|
||||||
|
dimension 3
|
||||||
|
boundary f f f
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice sc 3.0
|
||||||
|
Lattice spacing in x,y,z = 3 3 3
|
||||||
|
region box block 0.0 10.0 0.0 10.0 0.0 4.0
|
||||||
|
create_box 2 box
|
||||||
|
Created orthogonal box = (0 0 0) to (30 30 12)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
|
||||||
|
region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
|
||||||
|
create_atoms 1 region reg1
|
||||||
|
Created 120 atoms
|
||||||
|
create_atoms CPU = 0.000770092 secs
|
||||||
|
create_atoms 2 region reg2
|
||||||
|
Created 80 atoms
|
||||||
|
create_atoms CPU = 7.9155e-05 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 55.845
|
||||||
|
mass 2 55.845
|
||||||
|
set region reg1 spin 2.2 0.0 0.0 1.0
|
||||||
|
120 settings made for spin
|
||||||
|
set region reg2 spin/random 31 2.2
|
||||||
|
80 settings made for spin/random
|
||||||
|
|
||||||
|
group fixed_spin region reg1
|
||||||
|
120 atoms in group fixed_spin
|
||||||
|
|
||||||
|
pair_style hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
|
||||||
|
pair_coeff * * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211
|
||||||
|
pair_coeff * * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
fix 2 fixed_spin setforce/spin 0.0 0.0 0.0
|
||||||
|
fix 3 all langevin/spin 0.0 0.1 21
|
||||||
|
fix 4 all nve/spin lattice frozen
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
variable magx equal c_out_mag[1]
|
||||||
|
variable magy equal c_out_mag[2]
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
|
||||||
|
thermo_modify format float %20.15g
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
|
min_style spin
|
||||||
|
min_modify alpha_damp 1.0 discrete_factor 20.0
|
||||||
|
minimize 1.0e-16 1.0e-16 1000 100
|
||||||
|
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 1 steps, delay 0 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 3.2
|
||||||
|
ghost atom cutoff = 3.2
|
||||||
|
binsize = 1.6, bins = 19 19 8
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||||
|
(1) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(2) pair spin/dmi, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 7.2 | 7.2 | 7.2 Mbytes
|
||||||
|
Step Time v_magx v_magz v_magnorm v_tmag TotEng
|
||||||
|
0 0 0.000143282585570239 0.615515043943419 0.615726279597251 21.735436446264 0.251043691626527
|
||||||
|
100 0.01 -0.00116085697754605 0.590264559350799 0.590315072966953 0.00283413081085227 0.0846048989956832
|
||||||
|
200 0.02 -0.000147570523236238 0.5896197627388 0.589686497206689 0.000451051163122381 0.0839054390713705
|
||||||
|
300 0.03 2.64982966536902e-05 0.59002969475615 0.590102003120244 5.22539631503911e-05 0.0838351677819014
|
||||||
|
400 0.04 1.77805448780033e-05 0.590195117338991 0.590268726215095 4.46490059775722e-06 0.0838382933245032
|
||||||
|
500 0.05 6.71566571038784e-06 0.590243842081075 0.590317756995865 3.63227563542099e-07 0.0838411433937997
|
||||||
|
600 0.06 2.2410340743112e-06 0.590257551861528 0.590331542128336 2.99360370345601e-08 0.0838420708305252
|
||||||
|
700 0.07 7.12179152897591e-07 0.5902614042958 0.590335413637884 2.51559188415894e-09 0.0838423375091767
|
||||||
|
800 0.08 2.20574733079126e-07 0.590262494529884 0.590336508799302 2.14455748236281e-10 0.0838424126463497
|
||||||
|
900 0.09 6.72564339365689e-08 0.590262805532644 0.590336821097688 1.84495767133404e-11 0.0838424338620728
|
||||||
|
1000 0.1 2.03001940390912e-08 0.590262894882646 0.590336910794094 1.5958531383517e-12 0.0838424398944951
|
||||||
|
Loop time of 0.0617704 on 4 procs for 1000 steps with 200 atoms
|
||||||
|
|
||||||
|
98.7% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = max iterations
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
0.251043691627 0.0838424398641 0.0838424398945
|
||||||
|
Force two-norm initial, final = 0 0
|
||||||
|
Force max component initial, final = 0 0
|
||||||
|
Final line search alpha, max atom move = 0 0
|
||||||
|
Iterations, force evaluations = 1000 1000
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.023753 | 0.029762 | 0.035936 | 3.3 | 48.18
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.011783 | 0.019131 | 0.025404 | 4.3 | 30.97
|
||||||
|
Output | 0.0019517 | 0.0019774 | 0.0020368 | 0.1 | 3.20
|
||||||
|
Modify | 0.0006361 | 0.00087249 | 0.0011525 | 0.0 | 1.41
|
||||||
|
Other | | 0.01003 | | | 16.23
|
||||||
|
|
||||||
|
Nlocal: 50 ave 50 max 50 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 34.5 ave 48 max 22 min
|
||||||
|
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 230 ave 230 max 230 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 920
|
||||||
|
Ave neighs/atom = 4.6
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:00
|
||||||
|
|
@ -9,7 +9,7 @@ atom_style spin
|
||||||
atom_modify map array
|
atom_modify map array
|
||||||
|
|
||||||
lattice sc 3.96
|
lattice sc 3.96
|
||||||
region box block 0.0 34.0 0.0 34.0 0.0 1.0
|
region box block 0.0 34.0 0.0 34.0 0.0 5.0
|
||||||
create_box 1 box
|
create_box 1 box
|
||||||
create_atoms 1 box
|
create_atoms 1 box
|
||||||
|
|
||||||
|
|
@ -9,7 +9,7 @@ atom_style spin
|
||||||
atom_modify map array
|
atom_modify map array
|
||||||
|
|
||||||
lattice sc 3.96
|
lattice sc 3.96
|
||||||
region box block 0.0 34.0 0.0 34.0 0.0 1.0
|
region box block 0.0 34.0 0.0 34.0 0.0 5.0
|
||||||
create_box 1 box
|
create_box 1 box
|
||||||
create_atoms 1 box
|
create_atoms 1 box
|
||||||
|
|
||||||
|
|
@ -51,4 +51,4 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3
|
||||||
|
|
||||||
min_style spin/cg
|
min_style spin/cg
|
||||||
# min_modify line spin_none discrete_factor 10.0
|
# min_modify line spin_none discrete_factor 10.0
|
||||||
minimize 1.0e-10 1.0e-10 10000 10000
|
minimize 1.0e-10 1.0e-10 1000 100
|
||||||
|
|
@ -52,4 +52,4 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3
|
||||||
min_style spin/lbfgs
|
min_style spin/lbfgs
|
||||||
# min_modify line spin_cubic discrete_factor 10.0
|
# min_modify line spin_cubic discrete_factor 10.0
|
||||||
min_modify norm max
|
min_modify norm max
|
||||||
minimize 1.0e-15 1.0e-10 10000 1000
|
minimize 1.0e-15 1.0e-10 1000 100
|
||||||
|
|
@ -9,7 +9,7 @@ atom_style spin
|
||||||
atom_modify map array
|
atom_modify map array
|
||||||
|
|
||||||
lattice bcc 2.8665
|
lattice bcc 2.8665
|
||||||
region box block 0.0 4.0 0.0 4.0 0.0 4.0
|
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||||
create_box 1 box
|
create_box 1 box
|
||||||
create_atoms 1 box
|
create_atoms 1 box
|
||||||
|
|
||||||
|
|
@ -52,4 +52,4 @@ dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[
|
||||||
|
|
||||||
min_style spin
|
min_style spin
|
||||||
min_modify alpha_damp 1.0 discrete_factor 10.0
|
min_modify alpha_damp 1.0 discrete_factor 10.0
|
||||||
minimize 1.0e-10 1.0e-10 100000 1000
|
minimize 1.0e-10 1.0e-10 1000 100
|
||||||
|
|
@ -0,0 +1,148 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# bfo in a 3d periodic box
|
||||||
|
|
||||||
|
units metal
|
||||||
|
dimension 3
|
||||||
|
boundary p p f
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice sc 3.96
|
||||||
|
Lattice spacing in x,y,z = 3.96 3.96 3.96
|
||||||
|
region box block 0.0 34.0 0.0 34.0 0.0 5.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 5780 atoms
|
||||||
|
create_atoms CPU = 0.00107217 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
set group all spin/random 11 2.50
|
||||||
|
5780 settings made for spin/random
|
||||||
|
|
||||||
|
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
|
||||||
|
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
|
||||||
|
#pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
|
||||||
|
pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
|
||||||
|
pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
#fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
|
||||||
|
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
|
||||||
|
thermo_modify format float %20.15g
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
|
min_style spin
|
||||||
|
min_modify alpha_damp 1.0 discrete_factor 10.0
|
||||||
|
minimize 1.0e-10 0.0 1000 100
|
||||||
|
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 1 steps, delay 0 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6.1
|
||||||
|
ghost atom cutoff = 6.1
|
||||||
|
binsize = 3.05, bins = 45 45 7
|
||||||
|
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||||
|
(1) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(2) pair spin/magelec, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(3) pair spin/dmi, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes
|
||||||
|
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
||||||
|
0 0 0.0100717228668283 -0.163834417271778 14831.3069413956 0 -0.0819172086358848
|
||||||
|
50 0.005 0.000106105812337003 -128.307447484203 0.104264818055985 0 -64.1537237421011
|
||||||
|
100 0.01 7.95347901119144e-06 -131.449389798071 0.0221943604064967 0 -65.7246948990356
|
||||||
|
150 0.015 5.63006161138875e-07 -132.296453030419 0.0085472877724348 0 -66.1482265152089
|
||||||
|
200 0.02 5.07390677383517e-07 -132.622857703805 0.00361380451198708 0 -66.3114288519012
|
||||||
|
250 0.025 3.28458336892231e-07 -132.774411992703 0.00187753161968493 0 -66.3872059963511
|
||||||
|
300 0.03 1.93294839202864e-07 -132.861283726084 0.00121374398924599 0 -66.4306418630428
|
||||||
|
350 0.035 1.13872157437693e-07 -132.923137019136 0.000954736871701507 0 -66.4615685095675
|
||||||
|
400 0.04 6.42075545620808e-08 -132.975239148591 0.000854064736183609 0 -66.4876195742954
|
||||||
|
450 0.045 3.44210513403008e-08 -133.023523287306 0.000812909459005007 0 -66.5117616436536
|
||||||
|
500 0.05 1.80394981485933e-08 -133.070071976252 0.000789742875305133 0 -66.5350359881254
|
||||||
|
550 0.055 9.54697157105863e-09 -133.11541233939 0.000769860218895372 0 -66.5577061696963
|
||||||
|
600 0.06 5.22455110720346e-09 -133.159676447906 0.000752941158466282 0 -66.5798382239526
|
||||||
|
650 0.065 2.95172977724016e-09 -133.203196195612 0.000745065216626277 0 -66.6015980978057
|
||||||
|
700 0.07 1.6727567441294e-09 -133.246696814329 0.000752898926000619 0 -66.6233484071653
|
||||||
|
750 0.075 9.17127001723567e-10 -133.291227007554 0.000780491405791262 0 -66.6456135037769
|
||||||
|
800 0.08 4.72669535949609e-10 -133.337962593396 0.000827942834401386 0 -66.6689812966976
|
||||||
|
850 0.085 2.25696738407094e-10 -133.387945245851 0.000890246383931885 0 -66.6939726229243
|
||||||
|
900 0.09 1.0030717061716e-10 -133.441737087546 0.000955403731484674 0 -66.720868543773
|
||||||
|
950 0.095 4.19867626359036e-11 -133.498969798312 0.00100352240545389 0 -66.7494848991554
|
||||||
|
1000 0.1 1.64283478182092e-11 -133.557979904763 0.00101162410316333 0 -66.7789899523816
|
||||||
|
Loop time of 9.23057 on 1 procs for 1000 steps with 5780 atoms
|
||||||
|
|
||||||
|
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = max iterations
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.0819172086359 -66.778399627 -66.7789899524
|
||||||
|
Force two-norm initial, final = 0 0
|
||||||
|
Force max component initial, final = 0 0
|
||||||
|
Final line search alpha, max atom move = 0 0
|
||||||
|
Iterations, force evaluations = 1000 1000
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 8.7576 | 8.7576 | 8.7576 | 0.0 | 94.88
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.023815 | 0.023815 | 0.023815 | 0.0 | 0.26
|
||||||
|
Output | 0.31665 | 0.31665 | 0.31665 | 0.0 | 3.43
|
||||||
|
Modify | 0.029446 | 0.029446 | 0.029446 | 0.0 | 0.32
|
||||||
|
Other | | 0.1031 | | | 1.12
|
||||||
|
|
||||||
|
Nlocal: 5780 ave 5780 max 5780 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1065 ave 1065 max 1065 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 92480 ave 92480 max 92480 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 92480
|
||||||
|
Ave neighs/atom = 16
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:09
|
||||||
|
|
@ -0,0 +1,148 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# bfo in a 3d periodic box
|
||||||
|
|
||||||
|
units metal
|
||||||
|
dimension 3
|
||||||
|
boundary p p f
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice sc 3.96
|
||||||
|
Lattice spacing in x,y,z = 3.96 3.96 3.96
|
||||||
|
region box block 0.0 34.0 0.0 34.0 0.0 5.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 5780 atoms
|
||||||
|
create_atoms CPU = 0.00102711 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
set group all spin/random 11 2.50
|
||||||
|
5780 settings made for spin/random
|
||||||
|
|
||||||
|
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
|
||||||
|
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
|
||||||
|
#pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
|
||||||
|
pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
|
||||||
|
pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
#fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
|
||||||
|
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
|
||||||
|
thermo_modify format float %20.15g
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
|
min_style spin
|
||||||
|
min_modify alpha_damp 1.0 discrete_factor 10.0
|
||||||
|
minimize 1.0e-10 0.0 1000 100
|
||||||
|
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 1 steps, delay 0 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6.1
|
||||||
|
ghost atom cutoff = 6.1
|
||||||
|
binsize = 3.05, bins = 45 45 7
|
||||||
|
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||||
|
(1) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(2) pair spin/magelec, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(3) pair spin/dmi, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes
|
||||||
|
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
||||||
|
0 0 0.0100717228668283 -0.162177519662199 14970.709092345 0 -0.157514482753586
|
||||||
|
50 0.005 0.000134061770654521 -128.226118665465 0.102634444037434 0 -128.286182424672
|
||||||
|
100 0.01 7.67769618983817e-06 -131.374599259781 0.0222596977749883 0 -131.428418504308
|
||||||
|
150 0.015 6.02904602224806e-07 -132.224372015825 0.00974271828169071 0 -132.273190134602
|
||||||
|
200 0.02 6.50197247050491e-07 -132.573383315469 0.00374227079785921 0 -132.617565541034
|
||||||
|
250 0.025 4.4053438575152e-07 -132.729743470508 0.0019334097282578 0 -132.770567114743
|
||||||
|
300 0.03 2.78356316513274e-07 -132.819255077939 0.00124938353773497 0 -132.857574876413
|
||||||
|
350 0.035 1.79684785125388e-07 -132.882714312877 0.000973166792896165 0 -132.919261229742
|
||||||
|
400 0.04 1.10949878459078e-07 -132.935357748213 0.000852955460997588 0 -132.970786605995
|
||||||
|
450 0.045 6.49064465617817e-08 -132.982991683198 0.000790741148426224 0 -133.017887798927
|
||||||
|
500 0.05 3.70514666559952e-08 -133.027689959766 0.00074794913288275 0 -133.06256199189
|
||||||
|
550 0.055 2.12433814830885e-08 -133.070148920145 0.00071263732127117 0 -133.105417593745
|
||||||
|
600 0.06 1.24676590171361e-08 -133.110772798503 0.000685051841817325 0 -133.14676746928
|
||||||
|
650 0.065 7.53611859129351e-09 -133.150126417754 0.000669443562813208 0 -133.187094895708
|
||||||
|
700 0.07 4.63539338651321e-09 -133.189024073453 0.000669619853917953 0 -133.227152349439
|
||||||
|
750 0.075 2.82145833974835e-09 -133.22844627026 0.000687338035086961 0 -133.267881315198
|
||||||
|
800 0.08 1.64378151566173e-09 -133.269413776733 0.000722197692175127 0 -133.310284062463
|
||||||
|
850 0.085 8.883310104497e-10 -133.312863108454 0.000771645398804486 0 -133.355293578462
|
||||||
|
900 0.09 4.33874801863461e-10 -133.359507749172 0.000830255722998156 0 -133.403626236688
|
||||||
|
950 0.095 1.8812784924272e-10 -133.409630495316 0.000888348219681112 0 -133.455560507802
|
||||||
|
1000 0.1 7.17748875671948e-11 -133.462806227865 0.000931427722404681 0 -133.510640942679
|
||||||
|
Loop time of 2.53419 on 4 procs for 1000 steps with 5780 atoms
|
||||||
|
|
||||||
|
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = max iterations
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.157514482754 -133.509516066 -133.510640943
|
||||||
|
Force two-norm initial, final = 0 0
|
||||||
|
Force max component initial, final = 0 0
|
||||||
|
Final line search alpha, max atom move = 0 0
|
||||||
|
Iterations, force evaluations = 1000 1000
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 2.2697 | 2.2995 | 2.3564 | 2.2 | 90.74
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.05711 | 0.11414 | 0.14368 | 10.1 | 4.50
|
||||||
|
Output | 0.084883 | 0.084915 | 0.084985 | 0.0 | 3.35
|
||||||
|
Modify | 0.0071826 | 0.0072024 | 0.0072234 | 0.0 | 0.28
|
||||||
|
Other | | 0.02847 | | | 1.12
|
||||||
|
|
||||||
|
Nlocal: 1445 ave 1445 max 1445 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 555 ave 555 max 555 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 23120 ave 23120 max 23120 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 92480
|
||||||
|
Ave neighs/atom = 16
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:02
|
||||||
|
|
@ -0,0 +1,141 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# bfo in a 3d periodic box
|
||||||
|
|
||||||
|
units metal
|
||||||
|
dimension 3
|
||||||
|
boundary p p f
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice sc 3.96
|
||||||
|
Lattice spacing in x,y,z = 3.96 3.96 3.96
|
||||||
|
region box block 0.0 34.0 0.0 34.0 0.0 5.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 5780 atoms
|
||||||
|
create_atoms CPU = 0.00135589 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
set group all spin/random 11 2.50
|
||||||
|
5780 settings made for spin/random
|
||||||
|
|
||||||
|
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
|
||||||
|
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
|
||||||
|
# pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
|
||||||
|
pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
|
||||||
|
pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
|
||||||
|
thermo_modify format float %20.15g
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
|
min_style spin/cg
|
||||||
|
# min_modify line spin_none discrete_factor 10.0
|
||||||
|
minimize 1.0e-10 1.0e-10 1000 100
|
||||||
|
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
|
||||||
|
WARNING: Line search incompatible gneb (../min_spin_cg.cpp:105)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 1 steps, delay 0 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6.1
|
||||||
|
ghost atom cutoff = 6.1
|
||||||
|
binsize = 3.05, bins = 45 45 7
|
||||||
|
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||||
|
(1) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(2) pair spin/magelec, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(3) pair spin/dmi, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes
|
||||||
|
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
||||||
|
0 0 0.0100717228668283 -0.163834417271778 14831.3069413956 0 -0.0819172086358848
|
||||||
|
100 0.01 8.80197005314557e-06 -132.80634639767 0.00226660536216922 0 -66.4031731988347
|
||||||
|
200 0.02 6.70903250218956e-06 -133.127078243354 0.00103783628361662 0 -66.563539121677
|
||||||
|
300 0.03 4.5381603452565e-06 -133.471076972345 0.00144833375067451 0 -66.7355384861738
|
||||||
|
400 0.04 9.04820921016732e-07 -133.767843456662 0.000682239601485924 0 -66.8839217283314
|
||||||
|
500 0.05 1.6866160174916e-06 -133.893922160731 0.00032462625992713 0 -66.946961080365
|
||||||
|
600 0.06 1.78038217785001e-06 -133.957222680701 0.000160730704849448 0 -66.9786113403509
|
||||||
|
700 0.07 1.49199057723078e-06 -133.987255887786 7.39864656758093e-05 0 -66.9936279438931
|
||||||
|
800 0.08 1.15173756711067e-06 -134.000921126053 3.33959465206462e-05 0 -67.0004605630278
|
||||||
|
900 0.09 8.48526364752965e-07 -134.007049858868 1.49345737358251e-05 0 -67.0035249294347
|
||||||
|
1000 0.1 6.10346492876059e-07 -134.009791515671 6.71648807105468e-06 0 -67.0048957578347
|
||||||
|
Loop time of 9.4449 on 1 procs for 1000 steps with 5780 atoms
|
||||||
|
|
||||||
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = max iterations
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.0819172086359 -67.0048809251 -67.0048957578
|
||||||
|
Force two-norm initial, final = 0 0
|
||||||
|
Force max component initial, final = 0 0
|
||||||
|
Final line search alpha, max atom move = 2.122e-314 0
|
||||||
|
Iterations, force evaluations = 1000 1000
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 8.7686 | 8.7686 | 8.7686 | 0.0 | 92.84
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.02386 | 0.02386 | 0.02386 | 0.0 | 0.25
|
||||||
|
Output | 0.31808 | 0.31808 | 0.31808 | 0.0 | 3.37
|
||||||
|
Modify | 0.029416 | 0.029416 | 0.029416 | 0.0 | 0.31
|
||||||
|
Other | | 0.305 | | | 3.23
|
||||||
|
|
||||||
|
Nlocal: 5780 ave 5780 max 5780 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1065 ave 1065 max 1065 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 92480 ave 92480 max 92480 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 92480
|
||||||
|
Ave neighs/atom = 16
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:09
|
||||||
|
|
@ -0,0 +1,141 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# bfo in a 3d periodic box
|
||||||
|
|
||||||
|
units metal
|
||||||
|
dimension 3
|
||||||
|
boundary p p f
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice sc 3.96
|
||||||
|
Lattice spacing in x,y,z = 3.96 3.96 3.96
|
||||||
|
region box block 0.0 34.0 0.0 34.0 0.0 5.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 5780 atoms
|
||||||
|
create_atoms CPU = 0.00138712 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
set group all spin/random 11 2.50
|
||||||
|
5780 settings made for spin/random
|
||||||
|
|
||||||
|
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
|
||||||
|
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
|
||||||
|
# pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
|
||||||
|
pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
|
||||||
|
pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
|
||||||
|
thermo_modify format float %20.15g
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
|
min_style spin/cg
|
||||||
|
# min_modify line spin_none discrete_factor 10.0
|
||||||
|
minimize 1.0e-10 1.0e-10 1000 100
|
||||||
|
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
|
||||||
|
WARNING: Line search incompatible gneb (../min_spin_cg.cpp:105)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 1 steps, delay 0 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6.1
|
||||||
|
ghost atom cutoff = 6.1
|
||||||
|
binsize = 3.05, bins = 45 45 7
|
||||||
|
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||||
|
(1) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(2) pair spin/magelec, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(3) pair spin/dmi, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes
|
||||||
|
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
||||||
|
0 0 0.0100717228668283 -0.162177519662199 14970.709092345 0 -0.157514482753586
|
||||||
|
100 0.01 8.97646420936397e-06 -132.756468673032 0.00226858475243123 0 -132.79881239587
|
||||||
|
200 0.02 5.7049674439631e-06 -133.065966570145 0.000924384747875186 0 -133.105411060402
|
||||||
|
300 0.03 7.08166486348038e-06 -133.359072681024 0.00128114254070688 0 -133.406669528642
|
||||||
|
400 0.04 4.60224970353229e-06 -133.668643035703 0.000822334798448062 0 -133.725353643022
|
||||||
|
500 0.05 3.13737045264193e-06 -133.819548711647 0.000369678417461456 0 -133.878037514585
|
||||||
|
600 0.06 2.55239214469856e-06 -133.889302880669 0.0001696142482835 0 -133.948327309746
|
||||||
|
700 0.07 1.92236411979341e-06 -133.920147501261 7.31985644003847e-05 0 -133.979597440788
|
||||||
|
800 0.08 1.40879742055238e-06 -133.933445418833 3.19349095035109e-05 0 -133.993344750158
|
||||||
|
900 0.09 1.02629246257047e-06 -133.939321574068 1.44399877051467e-05 0 -133.999611147322
|
||||||
|
1000 0.1 7.52253147824893e-07 -133.942032102451 6.85789018963965e-06 0 -134.002604512509
|
||||||
|
Loop time of 2.49676 on 4 procs for 1000 steps with 5780 atoms
|
||||||
|
|
||||||
|
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = max iterations
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.157514482754 -134.00257032 -134.002604513
|
||||||
|
Force two-norm initial, final = 0 0
|
||||||
|
Force max component initial, final = 0 0
|
||||||
|
Final line search alpha, max atom move = 0 0
|
||||||
|
Iterations, force evaluations = 1000 1000
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 2.2509 | 2.2589 | 2.2629 | 0.3 | 90.47
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.06036 | 0.064254 | 0.072356 | 1.9 | 2.57
|
||||||
|
Output | 0.084002 | 0.085009 | 0.085985 | 0.3 | 3.40
|
||||||
|
Modify | 0.0072496 | 0.0072694 | 0.0073116 | 0.0 | 0.29
|
||||||
|
Other | | 0.08134 | | | 3.26
|
||||||
|
|
||||||
|
Nlocal: 1445 ave 1445 max 1445 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 555 ave 555 max 555 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 23120 ave 23120 max 23120 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 92480
|
||||||
|
Ave neighs/atom = 16
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:02
|
||||||
|
|
@ -0,0 +1,139 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# bfo in a 3d periodic box
|
||||||
|
|
||||||
|
units metal
|
||||||
|
dimension 3
|
||||||
|
boundary p p f
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice sc 3.96
|
||||||
|
Lattice spacing in x,y,z = 3.96 3.96 3.96
|
||||||
|
region box block 0.0 34.0 0.0 34.0 0.0 1.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (134.64 134.64 3.96)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 1156 atoms
|
||||||
|
create_atoms CPU = 0.00136805 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
set group all spin/random 11 2.50
|
||||||
|
1156 settings made for spin/random
|
||||||
|
|
||||||
|
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
|
||||||
|
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
|
||||||
|
#pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
|
||||||
|
pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
|
||||||
|
pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
|
||||||
|
thermo_modify format float %20.15g
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
|
min_style spin/lbfgs
|
||||||
|
# min_modify line spin_cubic discrete_factor 10.0
|
||||||
|
min_modify norm max
|
||||||
|
minimize 1.0e-15 1.0e-10 1000 100
|
||||||
|
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
|
||||||
|
WARNING: Line search incompatible gneb (../min_spin_lbfgs.cpp:109)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 1 steps, delay 0 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6.1
|
||||||
|
ghost atom cutoff = 6.1
|
||||||
|
binsize = 3.05, bins = 45 45 2
|
||||||
|
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||||
|
(1) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(2) pair spin/magelec, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(3) pair spin/dmi, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 7.748 | 7.748 | 7.748 Mbytes
|
||||||
|
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
||||||
|
0 0 0.0205636053306396 -0.218504643888467 1537.40479337332 0 -0.109252321944233
|
||||||
|
50 0.005 0.000800557938107919 -19.2937186217138 0.293526226015746 0 -9.65918446070018
|
||||||
|
100 0.01 0.000434178067296136 -19.6225314972776 0.136842093090897 0 -9.81803976806459
|
||||||
|
150 0.015 9.48307628510239e-06 -19.7062424007137 0.000835148627123792 0 -9.85315267460932
|
||||||
|
200 0.02 9.40072944704056e-06 -19.7072931204571 7.72334770010361e-06 0 -9.85364693487844
|
||||||
|
250 0.025 5.05117500164935e-07 -19.7072952885901 5.72437821949831e-08 0 -9.85364764712939
|
||||||
|
300 0.03 2.15063977474981e-09 -19.707295295749 2.09970244523395e-12 0 -9.8536476478746
|
||||||
|
303 0.0303 1.43831710574092e-09 -19.7072952957498 1.70336397715489e-13 0 -9.85364764787493
|
||||||
|
Loop time of 0.335897 on 1 procs for 303 steps with 1156 atoms
|
||||||
|
|
||||||
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.109252321944 -9.85364764787 -9.85364764787
|
||||||
|
Force two-norm initial, final = 0 0
|
||||||
|
Force max component initial, final = 0 0
|
||||||
|
Final line search alpha, max atom move = 0 0
|
||||||
|
Iterations, force evaluations = 303 303
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.28129 | 0.28129 | 0.28129 | 0.0 | 83.74
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.32
|
||||||
|
Output | 0.017942 | 0.017942 | 0.017942 | 0.0 | 5.34
|
||||||
|
Modify | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.53
|
||||||
|
Other | | 0.03382 | | | 10.07
|
||||||
|
|
||||||
|
Nlocal: 1156 ave 1156 max 1156 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 213 ave 213 max 213 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 9248 ave 9248 max 9248 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 9248
|
||||||
|
Ave neighs/atom = 8
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:00
|
||||||
|
|
@ -0,0 +1,139 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# bfo in a 3d periodic box
|
||||||
|
|
||||||
|
units metal
|
||||||
|
dimension 3
|
||||||
|
boundary p p f
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice sc 3.96
|
||||||
|
Lattice spacing in x,y,z = 3.96 3.96 3.96
|
||||||
|
region box block 0.0 34.0 0.0 34.0 0.0 1.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (134.64 134.64 3.96)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 1156 atoms
|
||||||
|
create_atoms CPU = 0.000981808 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
set group all spin/random 11 2.50
|
||||||
|
1156 settings made for spin/random
|
||||||
|
|
||||||
|
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
|
||||||
|
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
|
||||||
|
#pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
|
||||||
|
pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
|
||||||
|
pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
|
||||||
|
thermo_modify format float %20.15g
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
|
min_style spin/lbfgs
|
||||||
|
# min_modify line spin_cubic discrete_factor 10.0
|
||||||
|
min_modify norm max
|
||||||
|
minimize 1.0e-15 1.0e-10 1000 100
|
||||||
|
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
|
||||||
|
WARNING: Line search incompatible gneb (../min_spin_lbfgs.cpp:109)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 1 steps, delay 0 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6.1
|
||||||
|
ghost atom cutoff = 6.1
|
||||||
|
binsize = 3.05, bins = 45 45 2
|
||||||
|
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||||
|
(1) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
(2) pair spin/magelec, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
(3) pair spin/dmi, perpetual, copy from (1)
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: copy
|
||||||
|
stencil: none
|
||||||
|
bin: none
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 7.619 | 7.619 | 7.619 Mbytes
|
||||||
|
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
||||||
|
0 0 0.0205636053306396 -0.217760509274282 1541.29975585882 0 -0.217230771393012
|
||||||
|
50 0.005 0.000966655616837406 -19.2878369426356 0.312860071233841 0 -19.3229939390148
|
||||||
|
100 0.01 0.00154452800191107 -19.5948898197917 0.365367666925029 0 -19.6389064900413
|
||||||
|
150 0.015 4.89955946750017e-05 -19.6962580067431 0.000385536538802408 0 -19.7047140195852
|
||||||
|
200 0.02 5.66300530875654e-05 -19.6975252647309 9.8679922880911e-05 0 -19.7059140354146
|
||||||
|
250 0.025 5.21141123128679e-08 -19.6975359469038 2.52554968535685e-09 0 -19.7059189333986
|
||||||
|
300 0.03 2.9845103782958e-09 -19.6975359475094 2.31782597655471e-11 0 -19.7059191124033
|
||||||
|
342 0.0342 1.0526549233076e-10 -19.6975359475123 3.65641352240487e-16 0 -19.7059191178145
|
||||||
|
Loop time of 0.117672 on 4 procs for 342 steps with 1156 atoms
|
||||||
|
|
||||||
|
99.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = force tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.217230771393 -19.7059191178 -19.7059191178
|
||||||
|
Force two-norm initial, final = 0 0
|
||||||
|
Force max component initial, final = 0 0
|
||||||
|
Final line search alpha, max atom move = 0 0
|
||||||
|
Iterations, force evaluations = 342 342
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.084558 | 0.086668 | 0.091471 | 1.0 | 73.65
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.0052197 | 0.010042 | 0.012191 | 2.8 | 8.53
|
||||||
|
Output | 0.0050647 | 0.0050726 | 0.0050921 | 0.0 | 4.31
|
||||||
|
Modify | 0.00052595 | 0.00053537 | 0.00055242 | 0.0 | 0.45
|
||||||
|
Other | | 0.01535 | | | 13.05
|
||||||
|
|
||||||
|
Nlocal: 289 ave 289 max 289 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 111 ave 111 max 111 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 2312 ave 2312 max 2312 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 9248
|
||||||
|
Ave neighs/atom = 8
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
|
Total wall time: 0:00:00
|
||||||
|
|
@ -0,0 +1,126 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# bcc iron in a 3d periodic box
|
||||||
|
|
||||||
|
units metal
|
||||||
|
dimension 3
|
||||||
|
boundary p p f
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice bcc 2.8665
|
||||||
|
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
|
||||||
|
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 250 atoms
|
||||||
|
create_atoms CPU = 0.000965834 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 55.845
|
||||||
|
set group all spin/random 31 2.2
|
||||||
|
250 settings made for spin/random
|
||||||
|
#set group all spin 2.2 1.0 1.0 -1.0
|
||||||
|
|
||||||
|
pair_style spin/exchange 3.5
|
||||||
|
pair_coeff * * exchange 3.4 0.02726 0.2171 1.841
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
#fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
|
||||||
|
fix 1 all precession/spin anisotropy 0.0001 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magx equal c_out_mag[1]
|
||||||
|
variable magy equal c_out_mag[2]
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
|
||||||
|
thermo_modify format float %20.15g
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
|
min_style spin
|
||||||
|
min_modify alpha_damp 1.0 discrete_factor 10.0
|
||||||
|
minimize 1.0e-10 1.0e-10 1000 100
|
||||||
|
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 1 steps, delay 0 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 3.6
|
||||||
|
ghost atom cutoff = 3.6
|
||||||
|
binsize = 1.8, bins = 8 8 8
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 6.848 | 6.848 | 6.848 Mbytes
|
||||||
|
Step Time v_magx v_magz v_magnorm v_tmag TotEng
|
||||||
|
0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.56076237679 -0.354774619362398
|
||||||
|
100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778472e-05 -25.2894057771132
|
||||||
|
200 0.02 -0.584864756506845 -0.0547143484057153 0.999999990495506 3.49782260454062e-06 -25.289435991418
|
||||||
|
300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988174 3.83095226805016e-06 -25.2894449433165
|
||||||
|
400 0.04 -0.584642875238893 -0.0612373075362701 0.999999999999986 4.28575832708226e-06 -25.2894549277735
|
||||||
|
500 0.05 -0.584511765589529 -0.0647826190376231 1 4.79421486949086e-06 -25.2894660972709
|
||||||
|
600 0.06 -0.584365074206159 -0.0685313536438759 1 5.36242072641834e-06 -25.2894785912384
|
||||||
|
700 0.07 -0.584200963215273 -0.072494846958872 1 5.99725249459222e-06 -25.2894925651485
|
||||||
|
800 0.08 -0.584017381477007 -0.0766850043611195 0.999999999999999 6.70634191991825e-06 -25.289508192325
|
||||||
|
900 0.09 -0.583812040722351 -0.0811143180675364 0.999999999999999 7.49814943594148e-06 -25.2895256658925
|
||||||
|
1000 0.1 -0.583582389243979 -0.0857958823565731 0.999999999999998 8.38204259112222e-06 -25.2895452009133
|
||||||
|
Loop time of 0.195254 on 1 procs for 1000 steps with 250 atoms
|
||||||
|
|
||||||
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = max iterations
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.354774619362 -25.2895449946 -25.2895452009
|
||||||
|
Force two-norm initial, final = 0 0
|
||||||
|
Force max component initial, final = 0 0
|
||||||
|
Final line search alpha, max atom move = 0 0
|
||||||
|
Iterations, force evaluations = 1000 1000
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.17668 | 0.17668 | 0.17668 | 0.0 | 90.49
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.0052176 | 0.0052176 | 0.0052176 | 0.0 | 2.67
|
||||||
|
Output | 0.0067751 | 0.0067751 | 0.0067751 | 0.0 | 3.47
|
||||||
|
Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.71
|
||||||
|
Other | | 0.005203 | | | 2.66
|
||||||
|
|
||||||
|
Nlocal: 250 ave 250 max 250 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 315 ave 315 max 315 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 3200 ave 3200 max 3200 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 3200
|
||||||
|
Ave neighs/atom = 12.8
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:00
|
||||||
|
|
@ -0,0 +1,126 @@
|
||||||
|
LAMMPS (30 Oct 2019)
|
||||||
|
# bcc iron in a 3d periodic box
|
||||||
|
|
||||||
|
units metal
|
||||||
|
dimension 3
|
||||||
|
boundary p p f
|
||||||
|
atom_style spin
|
||||||
|
|
||||||
|
# necessary for the serial algorithm (sametag)
|
||||||
|
atom_modify map array
|
||||||
|
|
||||||
|
lattice bcc 2.8665
|
||||||
|
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
|
||||||
|
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 250 atoms
|
||||||
|
create_atoms CPU = 0.000759125 secs
|
||||||
|
|
||||||
|
# setting mass, mag. moments, and interactions for bcc iron
|
||||||
|
|
||||||
|
mass 1 55.845
|
||||||
|
set group all spin/random 31 2.2
|
||||||
|
250 settings made for spin/random
|
||||||
|
#set group all spin 2.2 1.0 1.0 -1.0
|
||||||
|
|
||||||
|
pair_style spin/exchange 3.5
|
||||||
|
pair_coeff * * exchange 3.4 0.02726 0.2171 1.841
|
||||||
|
|
||||||
|
neighbor 0.1 bin
|
||||||
|
neigh_modify every 10 check yes delay 20
|
||||||
|
|
||||||
|
#fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
|
||||||
|
fix 1 all precession/spin anisotropy 0.0001 0.0 0.0 1.0
|
||||||
|
fix_modify 1 energy yes
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
compute out_ke all ke
|
||||||
|
compute out_temp all temp
|
||||||
|
|
||||||
|
variable magx equal c_out_mag[1]
|
||||||
|
variable magy equal c_out_mag[2]
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
variable tmag equal c_out_mag[6]
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
|
||||||
|
thermo_modify format float %20.15g
|
||||||
|
|
||||||
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||||
|
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
||||||
|
|
||||||
|
min_style spin
|
||||||
|
min_modify alpha_damp 1.0 discrete_factor 10.0
|
||||||
|
minimize 1.0e-10 1.0e-10 1000 100
|
||||||
|
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
|
||||||
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 1 steps, delay 0 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 3.6
|
||||||
|
ghost atom cutoff = 3.6
|
||||||
|
binsize = 1.8, bins = 8 8 8
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair spin/exchange, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 6.828 | 6.829 | 6.829 Mbytes
|
||||||
|
Step Time v_magx v_magz v_magnorm v_tmag TotEng
|
||||||
|
0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.5607623768 -0.701465876910695
|
||||||
|
100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778489e-05 -50.5787443620229
|
||||||
|
200 0.02 -0.584864756506845 -0.0547143484057154 0.999999990495506 3.49782260454051e-06 -50.5787971409246
|
||||||
|
300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988173 3.83095226804998e-06 -50.5788061208592
|
||||||
|
400 0.04 -0.584642875238891 -0.06123730753627 0.999999999999984 4.28575832708228e-06 -50.5788161053499
|
||||||
|
500 0.05 -0.584511765589526 -0.0647826190376232 0.999999999999999 4.79421486949061e-06 -50.5788272748473
|
||||||
|
600 0.06 -0.584365074206158 -0.0685313536438759 0.999999999999999 5.36242072641826e-06 -50.5788397688148
|
||||||
|
700 0.07 -0.584200963215272 -0.0724948469588718 1 5.99725249459218e-06 -50.5788537427249
|
||||||
|
800 0.08 -0.584017381477007 -0.0766850043611196 1 6.7063419199184e-06 -50.5788693699014
|
||||||
|
900 0.09 -0.583812040722352 -0.0811143180675365 0.999999999999998 7.49814943594153e-06 -50.5788868434688
|
||||||
|
1000 0.1 -0.583582389243979 -0.0857958823565732 0.999999999999999 8.38204259112203e-06 -50.5789063784897
|
||||||
|
Loop time of 0.0845464 on 4 procs for 1000 steps with 250 atoms
|
||||||
|
|
||||||
|
99.8% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = max iterations
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.701465876911 -50.5789061722 -50.5789063785
|
||||||
|
Force two-norm initial, final = 0 0
|
||||||
|
Force max component initial, final = 0 0
|
||||||
|
Final line search alpha, max atom move = 0 0
|
||||||
|
Iterations, force evaluations = 1000 1000
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.043007 | 0.045307 | 0.04776 | 0.8 | 53.59
|
||||||
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||||
|
Comm | 0.026827 | 0.029139 | 0.031438 | 1.0 | 34.47
|
||||||
|
Output | 0.0023198 | 0.0023302 | 0.0023572 | 0.0 | 2.76
|
||||||
|
Modify | 0.00041103 | 0.0004673 | 0.00054026 | 0.0 | 0.55
|
||||||
|
Other | | 0.007303 | | | 8.64
|
||||||
|
|
||||||
|
Nlocal: 62.5 ave 65 max 60 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||||
|
Nghost: 217.5 ave 240 max 195 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 800 ave 825 max 775 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||||
|
|
||||||
|
Total # of neighbors = 3200
|
||||||
|
Ave neighs/atom = 12.8
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:00
|
||||||
|
|
@ -0,0 +1,47 @@
|
||||||
|
** The objective of the benchmark examples in this directory
|
||||||
|
is the following twofold:
|
||||||
|
- verify the implementation of the LAMMPS' SPIN package by
|
||||||
|
comparing its results to well-known analytic results, or
|
||||||
|
to simple test problems,
|
||||||
|
- provide users with simple comparisons, allowing them to
|
||||||
|
better understand what is implemented in the code.
|
||||||
|
|
||||||
|
The LAMMPS input file (bench-*) can be modified, as well as the
|
||||||
|
associated python script, in order to try different comparisons.
|
||||||
|
|
||||||
|
All scripts can be run by executing the shell script from its
|
||||||
|
directory. Example:
|
||||||
|
./run-bench-exchange.sh from the benchmarck_damped_exchange/
|
||||||
|
directory.
|
||||||
|
|
||||||
|
** Below a brief description of the different benchmark
|
||||||
|
problems:
|
||||||
|
|
||||||
|
- benchmarck_damped_precession:
|
||||||
|
simulates the damped precession of a single spin in a magnetic
|
||||||
|
field.
|
||||||
|
Run as: ./run-bench-prec.sh
|
||||||
|
Output: x, y and z components of the magnetization, and
|
||||||
|
magnetic energy.
|
||||||
|
|
||||||
|
- benchmarck_damped_exchange:
|
||||||
|
simulates two spins interacting through the exchange
|
||||||
|
interaction. The parameters in the LAMMPS input script
|
||||||
|
(bench-spin-precession.in) are calibrated to match the
|
||||||
|
exchange definition in the python script (llg_exchange.py).
|
||||||
|
Run as: ./run-bench-exchange.sh
|
||||||
|
Output: average magnetization resulting from the damped
|
||||||
|
precession of the two interacting spins. Also plots the
|
||||||
|
evolution of the magnetic energy.
|
||||||
|
|
||||||
|
- benchmarck_langevin_precession:
|
||||||
|
simulates a single spin in a magnetic field and in contact
|
||||||
|
with a thermal bath, and compares the statistical averages of
|
||||||
|
the output to the analytical result of the Langevin function.
|
||||||
|
Run as: ./run-bench-prec.sh
|
||||||
|
Output: statistical average of the z-component of the
|
||||||
|
magnetization (along the applied field) and of the magnetic
|
||||||
|
energy versus temperature. Comparison to the Langevin function
|
||||||
|
results (computed by the python script).
|
||||||
|
Note: This example is a reworked version of a test problem
|
||||||
|
provided by Martin Kroger (ETHZ).
|
||||||
|
|
@ -0,0 +1,39 @@
|
||||||
|
#LAMMPS in.run
|
||||||
|
|
||||||
|
units metal
|
||||||
|
atom_style spin
|
||||||
|
atom_modify map array
|
||||||
|
boundary f f f
|
||||||
|
|
||||||
|
read_data two_spins.data
|
||||||
|
|
||||||
|
pair_style spin/exchange 3.1
|
||||||
|
pair_coeff * * exchange 3.1 11.254 0.0 1.0
|
||||||
|
|
||||||
|
group bead type 1
|
||||||
|
|
||||||
|
variable H equal 0.0
|
||||||
|
variable Kan equal 0.0
|
||||||
|
variable Temperature equal 0.0
|
||||||
|
variable RUN equal 30000
|
||||||
|
|
||||||
|
fix 1 all nve/spin lattice no
|
||||||
|
fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0
|
||||||
|
fix_modify 2 energy yes
|
||||||
|
fix 3 all langevin/spin ${Temperature} 0.01 12345
|
||||||
|
|
||||||
|
compute out_mag all spin
|
||||||
|
compute out_pe all pe
|
||||||
|
|
||||||
|
variable magx equal c_out_mag[1]
|
||||||
|
variable magy equal c_out_mag[2]
|
||||||
|
variable magz equal c_out_mag[3]
|
||||||
|
variable magnorm equal c_out_mag[4]
|
||||||
|
variable emag equal c_out_mag[5]
|
||||||
|
|
||||||
|
thermo_style custom step time v_magx v_magy v_magz v_emag pe etotal
|
||||||
|
thermo 10
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
|
||||||
|
run ${RUN}
|
||||||
|
|
@ -0,0 +1,70 @@
|
||||||
|
#!/usr/bin/env python3
|
||||||
|
|
||||||
|
import numpy as np , pylab, tkinter
|
||||||
|
import math
|
||||||
|
import matplotlib.pyplot as plt
|
||||||
|
import mpmath as mp
|
||||||
|
|
||||||
|
hbar=0.658212 # Planck's constant (eV.fs/rad)
|
||||||
|
J0=0.05 # per-neighbor exchange interaction (eV)
|
||||||
|
S1 = np.array([1.0, 0.0, 0.0])
|
||||||
|
S2 = np.array([0.0, 1.0, 0.0])
|
||||||
|
alpha=0.01 # damping coefficient
|
||||||
|
pi=math.pi
|
||||||
|
|
||||||
|
N=30000 # number of timesteps
|
||||||
|
dt=0.1 # timestep (fs)
|
||||||
|
|
||||||
|
# Rodrigues rotation formula
|
||||||
|
def rotation_matrix(axis, theta):
|
||||||
|
"""
|
||||||
|
Return the rotation matrix associated with counterclockwise
|
||||||
|
rotation about the given axis by theta radians
|
||||||
|
"""
|
||||||
|
axis = np.asarray(axis)
|
||||||
|
a = math.cos(theta / 2.0)
|
||||||
|
b, c, d = -axis * math.sin(theta / 2.0)
|
||||||
|
aa, bb, cc, dd = a * a, b * b, c * c, d * d
|
||||||
|
bc, ad, ac, ab, bd, cd = b * c, a * d, a * c, a * b, b * d, c * d
|
||||||
|
return np.array([[aa + bb - cc - dd, 2 * (bc + ad), 2 * (bd - ac)],
|
||||||
|
[2 * (bc - ad), aa + cc - bb - dd, 2 * (cd + ab)],
|
||||||
|
[2 * (bd + ac), 2 * (cd - ab), aa + dd - bb - cc]])
|
||||||
|
|
||||||
|
# calculating precession field of spin Sr
|
||||||
|
def calc_rot_vector(Sr,Sf):
|
||||||
|
rot = (J0/hbar)*(Sf-alpha*np.cross(Sf,Sr))/(1.0+alpha**2)
|
||||||
|
return rot
|
||||||
|
|
||||||
|
# second-order ST decomposition as implemented in LAMMPS
|
||||||
|
for t in range (0,N):
|
||||||
|
# advance s1 by dt/4
|
||||||
|
wf1 = calc_rot_vector(S1,S2)
|
||||||
|
theta=dt*np.linalg.norm(wf1)*0.25
|
||||||
|
axis=wf1/np.linalg.norm(wf1)
|
||||||
|
S1 = np.dot(rotation_matrix(axis, theta), S1)
|
||||||
|
# advance s2 by dt/2
|
||||||
|
wf2 = calc_rot_vector(S2,S1)
|
||||||
|
theta=dt*np.linalg.norm(wf2)*0.5
|
||||||
|
axis=wf2/np.linalg.norm(wf2)
|
||||||
|
S2 = np.dot(rotation_matrix(axis, theta), S2)
|
||||||
|
# advance s1 by dt/2
|
||||||
|
wf1 = calc_rot_vector(S1,S2)
|
||||||
|
theta=dt*np.linalg.norm(wf1)*0.5
|
||||||
|
axis=wf1/np.linalg.norm(wf1)
|
||||||
|
S1 = np.dot(rotation_matrix(axis, theta), S1)
|
||||||
|
# advance s2 by dt/2
|
||||||
|
wf2 = calc_rot_vector(S2,S1)
|
||||||
|
theta=dt*np.linalg.norm(wf2)*0.5
|
||||||
|
axis=wf2/np.linalg.norm(wf2)
|
||||||
|
S2 = np.dot(rotation_matrix(axis, theta), S2)
|
||||||
|
# advance s1 by dt/4
|
||||||
|
wf1 = calc_rot_vector(S1,S2)
|
||||||
|
theta=dt*np.linalg.norm(wf1)*0.25
|
||||||
|
axis=wf1/np.linalg.norm(wf1)
|
||||||
|
S1 = np.dot(rotation_matrix(axis, theta), S1)
|
||||||
|
# calc. average magnetization
|
||||||
|
Sm = (S1+S2)*0.5
|
||||||
|
# calc. energy
|
||||||
|
en = -J0*(np.dot(S1,S2))
|
||||||
|
# print res. in ps for comparison with LAMMPS
|
||||||
|
print(t*dt/1000.0,Sm[0],Sm[1],Sm[2],en)
|
||||||
|
|
@ -0,0 +1,44 @@
|
||||||
|
#!/usr/bin/env python3
|
||||||
|
|
||||||
|
import numpy as np, pylab, tkinter
|
||||||
|
import matplotlib.pyplot as plt
|
||||||
|
from scipy.optimize import curve_fit
|
||||||
|
from decimal import *
|
||||||
|
import sys, string, os
|
||||||
|
|
||||||
|
|
||||||
|
argv = sys.argv
|
||||||
|
if len(argv) != 3:
|
||||||
|
print("Syntax: ./plot_precession.py res_lammps.dat res_llg.dat")
|
||||||
|
sys.exit()
|
||||||
|
|
||||||
|
lammps_file = sys.argv[1]
|
||||||
|
llg_file = sys.argv[2]
|
||||||
|
|
||||||
|
t_lmp,Sx_lmp,Sy_lmp,Sz_lmp,e_lmp = np.loadtxt(lammps_file,skiprows=0, usecols=(1,2,3,4,7),unpack=True)
|
||||||
|
t_llg,Sx_llg,Sy_llg,Sz_llg,e_llg = np.loadtxt(llg_file,skiprows=0, usecols=(0,1,2,3,4),unpack=True)
|
||||||
|
|
||||||
|
plt.figure()
|
||||||
|
plt.subplot(411)
|
||||||
|
plt.ylabel('Sx')
|
||||||
|
plt.plot(t_lmp, Sx_lmp, 'b-', label='LAMMPS')
|
||||||
|
plt.plot(t_llg, Sx_llg, 'r--', label='LLG')
|
||||||
|
|
||||||
|
plt.subplot(412)
|
||||||
|
plt.ylabel('Sy')
|
||||||
|
plt.plot(t_lmp, Sy_lmp, 'b-', label='LAMMPS')
|
||||||
|
plt.plot(t_llg, Sy_llg, 'r--', label='LLG')
|
||||||
|
|
||||||
|
plt.subplot(413)
|
||||||
|
plt.ylabel('Sz')
|
||||||
|
plt.plot(t_lmp, Sz_lmp, 'b-', label='LAMMPS')
|
||||||
|
plt.plot(t_llg, Sz_llg, 'r--', label='LLG')
|
||||||
|
|
||||||
|
plt.subplot(414)
|
||||||
|
plt.ylabel('E (eV)')
|
||||||
|
plt.plot(t_lmp, e_lmp, 'b-', label='LAMMPS')
|
||||||
|
plt.plot(t_llg, e_llg, 'r--', label='LLG')
|
||||||
|
|
||||||
|
plt.xlabel('time (in ps)')
|
||||||
|
plt.legend()
|
||||||
|
plt.show()
|
||||||
|
|
@ -0,0 +1,19 @@
|
||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
# clean old res
|
||||||
|
rm res_*.dat
|
||||||
|
|
||||||
|
# compute Lammps
|
||||||
|
./../../../../src/lmp_serial \
|
||||||
|
-in bench-spin-precession.in
|
||||||
|
in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')"
|
||||||
|
en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')"
|
||||||
|
in="$(echo "$in+1" | bc -l)"
|
||||||
|
en="$(echo "$en-$in" | bc -l)"
|
||||||
|
tail -n +$in log.lammps | head -n $en > res_lammps.dat
|
||||||
|
|
||||||
|
# compute Langevin
|
||||||
|
python3 -m llg_exchange.py > res_llg.dat
|
||||||
|
|
||||||
|
# plot results
|
||||||
|
python3 -m plot_precession.py res_lammps.dat res_llg.dat
|
||||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue