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new neigh_modify exclude option, other SNAP changes

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Steve Plimpton
2017-03-07 09:31:12 -07:00
parent 49e83b4348
commit efaa4c6710
32 changed files with 108 additions and 44 deletions
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6
examples/snap/Ta06A_pot.snap → examples/snap/Ta06A.snap
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@ -9,9 +9,9 @@ variable zblz equal 73
# Specify hybrid with SNAP, ZBL
pair_style hybrid/overlay snap &
zbl ${zblcutinner} ${zblcutouter}
pair_style hybrid/overlay &
zbl ${zblcutinner} ${zblcutouter} &
snap
pair_coeff 1 1 zbl ${zblz} ${zblz}
pair_coeff * * snap Ta06A.snapcoeff Ta Ta06A.snapparam Ta

2
examples/snap/W_2940_2017_2.pot.snap → examples/snap/W_2940_2017_2.snap
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@ -1,4 +1,4 @@
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
#
# Definition of SNAP+ZBL potential.
variable zblcutinner equal 4

2
examples/snap/W_2940_2017_2.snapcoeff
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@ -1,4 +1,4 @@
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
#
# LAMMPS SNAP coefficients for W

2
examples/snap/W_2940_2017_2.snapparam
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@ -1,4 +1,4 @@
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
#
# required
rcutfac 4.73442

2
examples/snap/W.SNAP_HePair.pot → examples/snap/W_2940_2017_2_He_JW2013.snap
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@ -1,4 +1,4 @@
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017, W-He and He-He from Juslin, N. and Wirth, B. D. Journal of Nuclear Materials, 423, (2013) p61-63
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
#
# Definition of SNAP+ZBL+Tabulated potential.
variable zblcutinner equal 4

2
examples/snap/in.snap.Ta06A
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@ -24,7 +24,7 @@ mass 1 180.88
# choose potential
include Ta06A_pot.snap
include Ta06A.snap
# Setup output

2
examples/snap/in.snap.W.2940
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@ -24,7 +24,7 @@ mass 1 183.84
# choose potential
include W_2940_2017_2.pot.snap
include W_2940_2017_2.snap
# Setup output

2
examples/snap/in.snap.hybrid.WSNAP.HePair
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@ -27,7 +27,7 @@ group tungsten type 1
group helium type 2
# choose potential
include W.SNAP_HePair.pot
include W_2940_2017_2_He_JW2013.snap
# Setup output