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Renamed InP potential files and create standard log files

This commit is contained in:
Aidan Thompson 2020-06-13 10:47:29 -06:00
parent eec9773815
commit 7ea1e60ec5
12 changed files with 37 additions and 34 deletions
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examples/snap/InP_JCPA2020.snap Symbolic link
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../../potentials/InP_JCPA2020.snap

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examples/snap/InP_JCPA2020.snapcoeff Symbolic link
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../../potentials/InP_JCPA2020.snapcoeff

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examples/snap/InP_JCPA2020.snapparam Symbolic link
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../../potentials/InP_JCPA2020.snapparam

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examples/snap/InP_PRB2020.snap
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../../potentials/InP_PRB2020.snap

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examples/snap/InP_PRB2020.snapcoeff
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../../potentials/InP_PRB2020.snapcoeff

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examples/snap/InP_PRB2020.snapparam
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../../potentials/InP_PRB2020.snapparam

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examples/snap/in.snap.InP.PRB2020
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# choose potential
include InP_Cusentino_PRB2020.snap
include InP_JCPA2020.snap
# Setup output

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potentials/InP_JCPA2020.snap Normal file
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# DATE: 2020-06-01 CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Cusentino, M. A. Wood, and A.P. Thompson, "Explicit Multi-element Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems", J. Phys. Chem. A, xxxxxx (2020)
# Definition of SNAP+ZBL potential.
variable zblcutinner equal 4
variable zblcutouter equal 4.2
variable zblz1 equal 49
variable zblz2 equal 15
# Specify hybrid with SNAP and ZBL
pair_style hybrid/overlay &
zbl ${zblcutinner} ${zblcutouter} &
snap
pair_coeff 1 1 zbl ${zblz1} ${zblz1}
pair_coeff 1 2 zbl ${zblz1} ${zblz2}
pair_coeff 2 2 zbl ${zblz2} ${zblz2}
pair_coeff * * snap InP_JCPA2020.snapcoeff InP_JCPA2020.snapparam In P

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potentials/InP_PRB2020.snapcoeff → potentials/InP_JCPA2020.snapcoeff
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# LAMMPS SNAP coefficients for InP
# DATE: 2020-06-01 CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Cusentino, M. A. Wood, and A.P. Thompson, "Explicit Multi-element Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems", J. Phys. Chem. A, xxxxxx (2020)
2 241
In 3.81205 1

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potentials/InP_JCPA2020.snapparam Normal file
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# DATE: 2020-06-01 CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Cusentino, M. A. Wood, and A.P. Thompson, "Explicit Multi-element Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems", J. Phys. Chem. A, xxxxxx (2020)
# required
rcutfac 1.0
twojmax 6
# optional
rfac0 0.99363
rmin0 0.0
bzeroflag 1
quadraticflag 0
wselfallflag 1
alloyflag 1

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potentials/InP_PRB2020.snap
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# DATE: 2019-09-18 CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Wood, M.A. Cusentino, B.D. Wirth, and A.P. Thompson, "Data-driven material models for atomistic simulation", Physical Review B 99, 184305 (2019)
# Definition of SNAP+ZBL potential.
variable zblcutinner equal 4
variable zblcutouter equal 4.2
variable zblz1 equal 49
variable zblz2 equal 15
# Specify hybrid with SNAP, ZBL, and long-range Coulomb
pair_style hybrid/overlay &
zbl ${zblcutinner} ${zblcutouter} &
snap
pair_coeff 1 1 zbl ${zblz1} ${zblz1}
pair_coeff 1 2 zbl ${zblz1} ${zblz2}
pair_coeff 2 2 zbl ${zblz2} ${zblz2}
pair_coeff * * snap InP_Cusentino_PRB2020.snapcoeff InP_Cusentino_PRB2020.snapparam In P

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potentials/InP_PRB2020.snapparam
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# required
rcutfac 1.0
twojmax 6
# optional
rfac0 0.99363
rmin0 0.0
bzeroflag 1
quadraticflag 0
wselfallflag 1
alloyflag 1