Winmostar - LAMMPS Tutorial 5

V6.019

Winmostar - LAMMPS Tutorial 5

V6.019

question@winmostar.com

2016/08/02

mailto:question@winmostar.com

2015/10/07

2015/10/08

2016/07/27

Arial

EAM

V6.018

2016/08/02

2016/08/02 Copyright (C) 2016 X-Ability Co.,Ltd. All rights reserved. 2

Contents

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I.

II. NiAl

III. LAMMPS

IV.

V.

2016/08/02 3 Copyright (C) 2016 X-Ability Co.,Ltd. All rights reserved.

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4

LAMMPScygwin LAMMPSLAMMPS X-abilitycygwin_wm http://winmostar.com/jp/LAMMPS_install_manual_jp_win.pdf

Winmostar [][][LAMMPS]LAMMPS Program PathLAMMPSlmp_serial.exe[OK] C:Program FilesLAMMPS 64-bit 20160228binlmp_serial.exe32C:Program FilesLAMMPS 32-bit 20160228binlmp_serial.exe

2016/08/02 Copyright (C) 2016 X-Ability Co.,Ltd. All rights reserved.

http://winmostar.com/jp/LAMMPS_install_manual_jp_win.pdfhttp://winmostar.com/jp/LAMMPS_install_manual_jp_win.pdf

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NISTInteratomic Potentials Repository ProjectLAMMPSNiAlEAM URL: http://www.ctcms.nist.gov/potentials/Al-Ni.html

Mishin-Ni-Al-2009.eam.alloy

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LAMMPSPotentials*Mishin-Ni-Al-2009.eam.alloy * LAMMPS 32 bit C:Program FilesLAMMPS 32-bit 2015XXXXPotentials LAMMPS 64 bit C:Program FilesLAMMPS 64-bit 2015XXXXPotentials (XXXX )

http://lammps.sandia.gov/doc/pair_eam.html

http://www.ctcms.nist.gov/potentialshttp://www.ctcms.nist.gov/potentialshttp://www.ctcms.nist.gov/potentialshttp://www.ctcms.nist.gov/potentials/Al-Ni.htmlhttp://www.ctcms.nist.gov/potentials/Al-Ni.htmlhttp://www.ctcms.nist.gov/potentials/Al-Ni.htmlhttp://www.ctcms.nist.gov/potentials/Al-Ni.htmlhttp://www.ctcms.nist.gov/potentials/Download/Ni-Al-YM09/Mishin-Ni-Al-2009.eam.alloyhttp://www.ctcms.nist.gov/potentials/Download/Ni-Al-YM09/Mishin-Ni-Al-2009.eam.alloyhttp://www.ctcms.nist.gov/potentials/Download/Ni-Al-YM09/Mishin-Ni-Al-2009.eam.alloyhttp://www.ctcms.nist.gov/potentials/Download/Ni-Al-YM09/Mishin-Ni-Al-2009.eam.alloyhttp://www.ctcms.nist.gov/potentials/Download/Ni-Al-YM09/Mishin-Ni-Al-2009.eam.alloyhttp://www.ctcms.nist.gov/potentials/Download/Ni-Al-YM09/Mishin-Ni-Al-2009.eam.alloyhttp://www.ctcms.nist.gov/potentials/Download/Ni-Al-YM09/Mishin-Ni-Al-2009.eam.alloyhttp://www.ctcms.nist.gov/potentials/Download/Ni-Al-YM09/Mishin-Ni-Al-2009.eam.alloyhttp://www.ctcms.nist.gov/potentials/Download/Ni-Al-YM09/Mishin-Ni-Al-2009.eam.alloyhttp://www.ctcms.nist.gov/potentials/Download/Ni-Al-YM09/Mishin-Ni-Al-2009.eam.alloyhttp://www.ctcms.nist.gov/potentials/Download/Ni-Al-YM09/Mishin-Ni-Al-2009.eam.alloyhttp://www.ctcms.nist.gov/potentials/Download/Ni-Al-YM09/Mishin-Ni-Al-2009.eam.alloyhttp://www.ctcms.nist.gov/potentials/Download/Ni-Al-YM09/Mishin-Ni-Al-2009.eam.alloyhttp://www.ctcms.nist.gov/potentials/Download/Ni-Al-YM09/Mishin-Ni-Al-2009.eam.alloyhttp://lammps.sandia.gov/doc/pair_eam.htmlhttp://lammps.sandia.gov/doc/pair_eam.html

I.

6

.cif NIMS (AtomWork)*

AomWorks URL http://crystdb.nims.go.jp/ *

Wimostar

2016/08/02 Copyright (C) 2016 X-Ability Co.,Ltd. All rights reserved.

http://crystdb.nims.go.jp/http://crystdb.nims.go.jp/http://crystdb.nims.go.jp/

II. NiAl

7 2016/08/02 Copyright (C) 2016 X-Ability Co.,Ltd. All rights reserved.

[] ->[] Crystal System Cubic Space Group 221 Lattice ConstrantsLength a2.88Enter Next

NiAl

CsCl (B2) Pm-3m (221) 2.88 Al (0.5 0.5 0.5 )Ni(0.0 0.0 0.0)

II. NiAl

8 2016/08/02 Copyright (C) 2016 X-Ability Co.,Ltd. All rights reserved.

[+]Ni [Add] CAlX, Y, Z 0.5 Next Repeat a [+] b [+] c [+]

Next

NiAl

CsCl (B2) Pm-3m (221) 2.88 Al (0.5 0.5 0.5 )Ni(0.0 0.0 0.0)

II. NiAl

9 2016/08/02 Copyright (C) 2016 X-Ability Co.,Ltd. All rights reserved.

Save [] Winmostar

III. LAMMPS

Winmostar [MD]->[LAMMPS]->[]MPIproc [.in File] Unitsmetal Atom Style atomic Pair Style eam/alloy Potential File Mishin-Ni-Al-2009.eam.alloy Ensemblenpt # of timesteps20000 [OK] [MD]->[LAMMPS]->[LAMMPS]LAMMPS

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2016/08/02 Copyright (C) 2016 X-Ability Co.,Ltd. All rights reserved.

Total wall time: 0:00:22 by 4 MPI Core i5

IV.

[MD]->[LAMMPS]->[]

[MD]->[LAMMPS]->[]

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2016/08/02 Copyright (C) 2016 X-Ability Co.,Ltd. All rights reserved.

V. (1)

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[MD] ->[LAMMPS] -> [] [] [Draw]

V. (2)

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[Create Group] [] [Ni][New Group Name]Ni[Create]

[Al][New Group Name]Al

[Create] [Reference Group]Ni [Taraget Group]Al

[Draw]

0.25 nmNi-Al

14 Copyright (C) 2016 X-Ability Co.,Ltd. All

rights reserved. 2016/08/02