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JisuJung928 committed Oct 7, 2024
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11 changes: 11 additions & 0 deletions example/Event.log
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---------------------------------------------
Reaction index Barrier energy Frequency
---------------------------------------------
4 0.179546 1
0 0.333470 1
7 0.345037 1
5 0.263654 1
8 0.294378 1
2 0.252025 2
3 0.153132 1
9 0.406529 1
3,132 changes: 3,132 additions & 0 deletions example/Final.POSCAR

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37 changes: 37 additions & 0 deletions example/INPUT
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# general #
ALGORITHM = art_nouveau
ACTI_CUTOFF = 5.0
ACTI_NEVERY = 3
FINITE_DIFF = 0.01
F_TOL = 0.01
DIFF_TOL = 0.4
MAX_MOVE = 0.1
TRIAL_MOVE = 0.01
MAX_SEARCH = 10
WRITE_TRAJ = T
CONTINUE = F

# initial structure #
NELEMENT = 2
ATOM_TYPE = O Pt
INIT_RELAX = T
INIT_DISP = F
DISP_CUTOFF = 5.0
DISP_MOVE = 0.2
INIT_MODE = F

# LAMMPS #
PAIR_STYLE = nn
PAIR_COEFF = * * potential_saved O Pt
NCORE = 4

# art_nouveau #
LAMBDA_CONV = 0.01
MAX_NUM_ITR = 500
MAX_NUM_RLX = 1
DELAY_STEP = 0
MIXING_STEP = 0
HYPER_STEP = 3

# random #
RANDOM_SEED = 928
44 changes: 44 additions & 0 deletions example/INPUT_read
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# general #
ALGORITHM = art_nouveau
ACTI_CUTOFF = 5.000000
ACTI_NEVERY = 3
FINITE_DIFF = 0.010000
F_TOL = 0.010000
DIFF_TOL = 0.400000
MAX_MOVE = 0.100000
TRIAL_MOVE = 0.010000
MAX_SEARCH = 10
WRITE_TRAJ = True
CONTINUE = False

# initial structure #
NELEMENT = 2
ATOM_TYPE = O Pt
INIT_RELAX = True
INIT_DISP = False
DISP_CUTOFF = 5.000000
DISP_MOVE = 0.200000
INIT_MODE = False

# LAMMPS #
PAIR_STYLE = nn
PAIR_COEFF = * * potential_saved O Pt
NCORE = 4

# dimer #
F_ROT_MIN = 0.100000
F_ROT_MAX = 1.000000
MAX_NUM_ROT = 4
MAX_NUM_TLS = 500

# art_nouveau #
LAMBDA_CONV = 0.010000
MAX_NUM_ITR = 500
MAX_NUM_RLX = 1
DELAY_STEP = 0
MIXING_STEP = 0
HYPER_STEP = 3

# random parameter #
RANDOM_SEED = 928

348 changes: 348 additions & 0 deletions example/Initial.POSCAR

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348 changes: 348 additions & 0 deletions example/POSCAR

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8 changes: 8 additions & 0 deletions example/README.md
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To run SHERPA package with LAMMPS (`sherpa_lmp`), four input files are required.

1. INPUT
2. TARGET
3. POSCAR
4. interatomic potential

Here, we provide the input files, except for `interatomic potential` indicated by `PAIR_COEFF` in INPUT and corresponding outputs.
4 changes: 4 additions & 0 deletions example/Redundancy.log
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---------------------
Initial Following
---------------------
2 6
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