Use MEAM in MD++: Difference between revisions
(New page: <P ALIGN="CENTER"> <FONT SIZE="+3" color="darkred"><STRONG> Use MEAM in MD++</STRONG></font></P> <DIV> <P ALIGN="CENTER"><STRONG>Keonwook Kang, Seunghwa Ryu and Wei Cai</STRONG></P> </DIV>...) |
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Since then MEAM potentials for many elements, as well as binary and ternary alloy systems have been developed. The MEAM potentials allows us to quickly set up a model for a wide range of materials systems. MEAM has also been implemented in [http://lammps.sandia.gov/ LAMMPS], whose subroutines have been used in the MEAM implementation in MD++. |
Since then MEAM potentials for many elements, as well as binary and ternary alloy systems have been developed. The MEAM potentials allows us to quickly set up a model for a wide range of materials systems. MEAM has also been implemented in [http://lammps.sandia.gov/ LAMMPS], whose subroutines have been used in the MEAM implementation in MD++. |
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Through some examples, we will describe how to use MEAM in MD++ to model a binary system, as well as allowing the simulation cell to change its shape. |
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First, you need to install MD++ on your computer by following the instructions on [[MD++_Manuals | MD++ Manuals]]. |
First, you need to install MD++ on your computer by following the instructions on [[MD++_Manuals | MD++ Manuals]]. |
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Second, copy file [[media:meam_test.tcl.txt | meam_test.tcl]] to your input file directory of MD++. You can do so by the following commands (assuming you have installed MD++ in <tt>~/Codes/MD++</tt>). |
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<pre> |
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export MDPP=~/Codes/MD++ |
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mkdir -p ${MDPP}/scripts/work/meam |
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cd ${MDPP}/scripts/work/meam |
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wget http://micro.stanford.edu/mediawiki-1.11.0/images/Meam_test.tcl.txt -O meam_test.tcl |
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</pre> |
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==Compile executable file== |
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There are several MEAM implementations in MD++, |
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<pre> |
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meam-lammps - MEAM (taken from lammps) |
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meam-baskes - MEAM (taken from Baskes's code dynamo) |
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meam - MEAM (directly implemented in MD++) |
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</pre> |
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<tt>meam-lammps</tt> is the one that is most extensively tested. We will use <tt>meam-lammps</tt> exclusively in the following discussions. |
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You can compile <tt>meam-lammps</tt> by typing |
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<pre> |
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cd ${MDPP} |
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make meam-lammps build=R SYS=su-ahpcrc |
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</pre> |
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(<tt>su-ahpcrc</tt> is one of our computing clusters at Stanford.) |
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If compilation is successful, this will create binary file <tt>meam-lammps_su-ahpcrc</tt> file in your <tt>${MDPP}/bin</tt> directory. |
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==Relaxation with fixed box== |
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==Relaxation at constant stress== |
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==MD in NVT ensemble== |
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==MD in N<math>\sigma</math>T ensemble== |
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Revision as of 17:34, 22 July 2009
Use MEAM in MD++
Keonwook Kang, Seunghwa Ryu and Wei Cai
This tutorial describes how to use the modified embedded-atom method (MEAM) potential in MD++. The MEAM potential was originally developed by Dr. Mike Baskes,
Modified embedded-atom potentials for cubic materials and impurities, Physical Review B, 46, 2727 (1992).
Since then MEAM potentials for many elements, as well as binary and ternary alloy systems have been developed. The MEAM potentials allows us to quickly set up a model for a wide range of materials systems. MEAM has also been implemented in LAMMPS, whose subroutines have been used in the MEAM implementation in MD++.
Through some examples, we will describe how to use MEAM in MD++ to model a binary system, as well as allowing the simulation cell to change its shape.
Download files
First, you need to install MD++ on your computer by following the instructions on MD++ Manuals.
Second, copy file meam_test.tcl to your input file directory of MD++. You can do so by the following commands (assuming you have installed MD++ in ~/Codes/MD++).
export MDPP=~/Codes/MD++
mkdir -p ${MDPP}/scripts/work/meam
cd ${MDPP}/scripts/work/meam
wget http://micro.stanford.edu/mediawiki-1.11.0/images/Meam_test.tcl.txt -O meam_test.tcl
Compile executable file
There are several MEAM implementations in MD++,
meam-lammps - MEAM (taken from lammps) meam-baskes - MEAM (taken from Baskes's code dynamo) meam - MEAM (directly implemented in MD++)
meam-lammps is the one that is most extensively tested. We will use meam-lammps exclusively in the following discussions.
You can compile meam-lammps by typing
cd ${MDPP}
make meam-lammps build=R SYS=su-ahpcrc
(su-ahpcrc is one of our computing clusters at Stanford.)
If compilation is successful, this will create binary file meam-lammps_su-ahpcrc file in your ${MDPP}/bin directory.
