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Merge branch 'develop' into general-triclinic

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This commit is contained in:
Axel Kohlmeyer
2024-01-04 21:10:50 -05:00
parent e1be6c09f7 0e2a065f6b
commit c6d1cbef5a
536 changed files with 23786 additions and 19860 deletions
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1
examples/PACKAGES/dpd-meso/mdpd/in.mdpd
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@ -16,6 +16,7 @@ neighbor 0.3 bin
neigh_modify every 1 delay 0 check yes
atom_style mdpd
comm_modify vel yes
region mdpd block -25 25 -10 10 -10 10 units box
create_box 1 mdpd

1
examples/PACKAGES/interlayer/aip_water_2dm/CBNOH.aip.water.2dm Symbolic link
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@ -0,0 +1 @@
../../../../potentials/CBNOH.aip.water.2dm

1
examples/PACKAGES/interlayer/aip_water_2dm/COH.aip.water.2dm
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@ -1 +0,0 @@
../../../../potentials/COH.aip.water.2dm

1
examples/PACKAGES/interlayer/ilp_tmds/MoS2.ILP
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@ -1 +0,0 @@
../../../../potentials/MoS2.ILP

1
examples/PACKAGES/interlayer/ilp_tmds/TMD.ILP Symbolic link
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@ -0,0 +1 @@
../../../../potentials/TMD.ILP

2
examples/PACKAGES/interlayer/ilp_tmds/in.mos2
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@ -12,7 +12,7 @@ mass 4 95.94
pair_style hybrid/overlay sw/mod sw/mod ilp/tmd 16.0
pair_coeff * * sw/mod 1 tmd.sw.mod Mo S S NULL NULL NULL
pair_coeff * * sw/mod 2 tmd.sw.mod NULL NULL NULL Mo S S
pair_coeff * * ilp/tmd MoS2.ILP Mo S S Mo S S
pair_coeff * * ilp/tmd TMD.ILP Mo S S Mo S S
# Calculate the pair potential
compute 0 all pair ilp/tmd

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examples/PACKAGES/pace/README.md Normal file
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@ -0,0 +1,9 @@
# This folder contains examples for pace in LAMMPS
## Compute pace usage
compute/latte_cell_0.data # lammps data file with C-H-O structure
compute/latte_cell_0.xyz # xyz file with C-H-O structure
compute/coupling_coefficients.yace # .yace file containing coupling coefficients (or ACE potential parameters)
compute/in.compute # input file for calling `compute pace`

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examples/PACKAGES/pace/compute/coupling_coefficients.yace Normal file
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@ -0,0 +1,294 @@
elements: [H, N, O]
E0: [0.000000, 0.000000, 0.000000]
deltaSplineBins: 0.001000
embeddings:
0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
1: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
2: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
bonds:
[0, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.0, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
[0, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
[0, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
[1, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
[1, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 4.4, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
[1, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
[2, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
[2, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
[2, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
functions:
0:
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
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- {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
1:
- {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
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- {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
- {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
- {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
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- {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
2:
- {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
- {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
- {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
- {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
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- {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
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- {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
- {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
- {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
- {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [2, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
- {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
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- {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
- {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
- {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
- {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
- {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}

22
examples/PACKAGES/pace/compute/in.compute Normal file
View File

@ -0,0 +1,22 @@
#info all out log
units metal
atom_style atomic
boundary p p p
atom_modify map hash
boundary p p p
read_data latte_cell_0.data
mass 1 1.00
mass 2 14.00
mass 3 15.999
# potential settings
pair_style zero 5.7
pair_coeff * *
compute pace all pace coupling_coefficients.yace 1 0
thermo 1
thermo_style custom step temp c_pace[1][183]
run 0

172
examples/PACKAGES/pace/compute/latte_cell_0.data Normal file
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@ -0,0 +1,172 @@
latte_cell_0.data (written by ASE)
161 atoms
3 atom types
0.0 12 xlo xhi
0.0 12 ylo yhi
0.0 12 zlo zhi
Atoms
1 3 1.2688096799999999 2.0079938400000001 2.7446829899999998
2 1 1.5343068200000001 2.0638766500000001 3.7105626900000002
3 1 1.7848279600000001 2.6755003400000001 2.2268847200000002
4 1 1.56251195 1.1089126899999999 2.3978115199999999
5 1 11.61728216 5.71881094 2.4732045999999999
6 2 6.5501865600000002 4.7439566800000001 3.6526025500000001
7 1 6.4564895299999998 4.1571673000000002 2.6975267999999999
8 2 2.0835561 1.59406078 8.5498047600000007
9 1 1.1041162499999999 1.4971771599999999 8.1507879200000009
10 1 2.60115534 2.2945960400000001 7.95374187
11 1 1.9817723300000001 2.0194066400000001 9.5128239400000005
12 1 0.99333338000000004 3.6983907299999998 8.1903947899999991
13 3 4.9484070999999998 5.3645501400000004 9.16152503
14 1 9.0716170599999995 9.3748453999999999 4.2276462400000003
15 2 0.30864418999999998 7.7136657499999997 2.9274995599999998
16 1 0.47661671 10.1807211 3.71160091
17 1 1.07465334 7.8226921999999997 3.5771466900000002
18 1 0.38402249999999999 8.3770493300000002 2.1748437100000002
19 1 11.435413410000001 7.7903735999999997 3.4040245499999999
20 3 6.1570384599999999 10.25988474 3.50899568
21 1 5.5932224399999999 9.5632944700000007 3.1446559000000001
22 2 1.7785569000000001 7.6312579300000003 9.1488452299999992
23 1 2.5594048599999999 6.96832838 9.3069700199999996
24 1 2.12441551 8.4547986999999996 8.6428622900000001
25 1 1.04552782 7.1697722800000001 8.5894244999999998
26 1 0.34824445999999998 10.17844028 9.1629463799999993
27 3 5.9638830399999998 10.723709400000001 9.4568803900000002
28 1 6.5890835699999997 10.926486110000001 8.7981925800000003
29 2 7.1065890400000002 1.83029753 3.3452543600000002
30 1 6.9229304999999997 1.8465022099999999 4.3089037100000001
31 1 8.0780433600000006 1.9303052199999999 3.2089521400000001
32 1 5.6795373600000003 10.471831630000001 4.3244390499999996
33 1 6.82999417 0.95850113000000003 2.9815288199999999
34 2 11.383805349999999 4.6301225199999996 2.5393688399999998
35 1 0.37927047000000003 4.1943216300000001 2.59073807
36 3 5.2376410099999999 1.91523463 9.7240636400000007
37 1 4.7887202499999999 2.7036936499999999 9.5698142300000004
38 1 9.8129906699999996 9.2075140700000002 4.08265499
39 1 4.7980879500000002 1.1403494700000001 9.6739962800000008
40 1 5.4455845600000004 2.0102099999999998 10.620773509999999
41 3 0.90954338999999995 4.6240093199999999 8.3108110600000007
42 1 11.909735319999999 4.7483814000000004 8.2500624600000005
43 2 7.3223424499999998 7.5866457 3.0245226500000002
44 1 7.4470362200000002 8.3169646700000008 3.7148003300000001
45 1 6.9073805300000002 7.9385021 2.1723768699999999
46 1 5.5542868500000004 5.1176065800000003 3.7655251999999999
47 1 6.8124309500000004 6.7778811599999997 3.3973232499999999
48 2 0.29575823000000001 11.04303794 3.1016142499999999
49 1 0.86490721999999998 11.83879228 3.6389974500000002
50 3 6.85201686 8.0846369300000003 8.8762878799999996
51 1 7.3351430100000004 7.4263498700000001 9.3821674799999997
52 1 6.7919613300000004 7.7595477199999996 7.9716174799999999
53 1 3.8990487699999998 6.4283490399999996 8.8832409600000002
54 1 5.95997296 9.9329723199999993 9.4746654699999997
55 3 11.403658979999999 10.371960359999999 9.2766092199999992
56 1 10.983666360000001 9.5157199800000001 9.1478757300000009
57 3 1.5223279700000001 5.3327331100000004 0.57537605999999997
58 1 2.3815113999999999 5.7251991200000001 0.77945295999999997
59 1 0.92079957000000001 6.0931282299999996 0.62203253000000003
60 3 11.23490924 2.9153355200000002 6.7585064099999999
61 1 10.792340190000001 2.9755225099999998 5.9000018399999998
62 1 10.751242059999999 2.1896156000000002 7.1807401500000001
63 3 11.39027944 7.3462855600000001 6.7258299499999996
64 1 10.92025679 6.69831954 7.2776696599999999
65 1 11.12238028 7.0632020999999998 5.8394107799999997
66 3 8.4684319499999994 10.71736286 10.60018556
67 1 8.5672201599999998 11.420466080000001 11.25794033
68 1 9.0803109800000001 10.04804949 10.9406517
69 3 6.5851757299999996 9.9940623399999993 6.5574614899999997
70 1 7.0276325799999997 10.76096604 6.1723333699999996
71 1 5.7419327400000002 10.384583920000001 6.8228822999999998
72 3 1.7600546399999999 1.01771919 5.4926787700000004
73 1 1.9704209100000001 1.01748419 6.4429703700000003
74 1 1.42973007 0.11076352 5.3470644900000002
75 1 2.61130613 9.7034123700000006 10.450306830000001
76 3 3.05086908 10.48131334 10.085189310000001
77 1 3.0032693199999998 10.93357295 9.3652121000000008
78 3 6.4631532199999997 8.7652058299999993 11.967847969999999
79 1 6.4506808400000004 9.6596595300000008 11.588956019999999
80 1 5.6611629700000003 8.3535737700000006 11.638443329999999
81 3 1.1745999300000001 5.2420690800000003 5.1001449699999997
82 1 1.31932881 5.5236392399999996 6.0128966300000002
83 1 0.58053834999999998 4.4898134599999997 5.2325565000000003
84 3 6.7275549699999999 0.78840874999999999 7.3817280900000002
85 1 6.3887965600000003 1.54670982 6.8634520400000003
86 1 7.6791783999999996 0.94039024000000004 7.2649461000000004
87 3 8.5476657199999995 0.0064750299999999997 5.0450514100000001
88 1 8.8736290899999997 11.10484108 4.8601807900000003
89 1 8.0477597599999999 0.20198361000000001 4.2357399400000002
90 3 1.2895030000000001 8.4280097900000008 11.82038504
91 1 1.4766666399999999 8.1087866399999999 10.87290333
92 1 2.10220669 8.1947620200000006 0.29510553
93 3 9.6797907599999995 6.4207335499999996 4.3469150599999997
94 1 8.9271530099999996 6.72940235 3.7974122399999999
95 1 10.20024126 5.9167739199999998 3.66976111
96 3 3.57411616 6.7041021699999996 3.8825478499999999
97 1 2.8894899500000002 6.1560529800000001 4.2980848099999998
98 1 4.3613707699999997 6.4304732400000004 4.3804965400000002
99 3 4.7506556 11.441853350000001 1.12537088
100 1 4.0861192800000001 10.748523670000001 1.1923347099999999
101 1 5.5035301600000004 10.965688249999999 0.73651277000000004
102 3 9.5254526399999992 4.8994443900000002 8.3732284099999994
103 1 8.7885959800000002 4.3508043900000004 8.6632831400000008
104 1 9.6149067499999994 4.6084911499999999 7.4540068699999997
105 3 4.1970746700000001 1.34592128 3.67401439
106 1 4.9437011999999996 0.74406280999999996 3.514068
107 1 4.1905534900000001 1.7730376000000001 2.7963049400000002
108 3 1.88232618 11.95451227 0.60024434000000004
109 1 2.0464587299999999 11.02454723 0.38329541
110 1 1.1518493700000001 0.17494340999999999 11.99928285
111 3 3.7593842199999998 11.01685511 6.4562050800000002
112 1 3.2125414299999999 10.4553747 5.8894917099999997
113 1 3.4166026899999999 10.821557670000001 7.3296563900000002
114 3 9.7039841399999993 3.95001545 11.894743249999999
115 1 10.461666060000001 3.9163117999999999 11.285435229999999
116 1 10.09834695 4.4026997400000001 0.68193007999999999
117 3 8.5639596400000002 3.5169507499999999 5.6224104199999996
118 1 8.3966650299999994 2.6262214699999999 5.2638164300000003
119 1 7.9695371399999999 4.0825059799999996 5.0049407400000003
120 3 9.6736245000000007 0.48030482000000002 7.9257577799999996
121 1 9.6131980400000003 11.883419180000001 7.1680923999999999
122 1 9.9784050299999993 11.90238635 8.63894187
123 3 3.9424153099999999 6.9650296699999998 11.60258943
124 1 4.2767152700000004 6.8460048999999996 10.670225220000001
125 1 4.6570638500000001 6.5129461500000003 0.091159879999999999
126 3 3.0570173199999999 9.6631958499999993 3.6611250599999998
127 1 2.5400490100000002 9.5743355000000001 2.8444047600000002
128 1 2.9314874400000002 8.7809807200000005 4.0425234200000002
129 3 7.4549612700000001 5.8430850799999998 11.011384720000001
130 1 8.1675884100000005 5.4639182799999997 10.47644287
131 1 6.7135573700000002 5.8393818399999997 10.361099749999999
132 3 9.8029139300000008 7.9578901699999998 10.21404942
133 1 10.38910242 8.3400641400000008 10.87949429
134 1 9.0637612000000001 7.6392374099999998 10.756928869999999
135 3 4.4963435599999997 4.1067935799999997 11.73387805
136 1 4.5473727899999998 4.9577970899999997 11.19223377
137 1 5.3588818399999996 4.1756111699999998 0.20355936999999999
138 3 9.5923448100000002 7.3418014600000001 1.34856172
139 1 8.8715593300000002 7.4776837199999999 2.05040471
140 1 9.0443221699999992 7.2732200799999998 0.54011714
141 3 7.0350963100000001 3.22348773 0.7070824
142 1 7.1784470499999999 4.1340314300000003 1.0184109699999999
143 1 7.7787854400000001 2.7888888399999998 1.15838887
144 3 9.2124107800000008 0.48085899999999998 1.21751966
145 1 9.6620436499999993 11.657271079999999 1.45318397
146 1 9.9404883900000005 1.11619136 1.18684594
147 3 1.19704207 9.5859959200000002 6.6190888899999996
148 1 0.25606413 9.6737366500000004 6.8319340899999998
149 1 1.2690051899999999 8.6249354900000004 6.5480112500000001
150 3 0.78256133999999999 2.6040609300000002 11.453408359999999
151 1 0.61502181 3.5607405999999999 11.40300991
152 1 1.55655312 2.5457368800000002 10.866733030000001
153 3 5.8627936099999998 7.1217054800000001 5.89173203
154 1 6.3432410700000004 7.9400136699999999 6.0855840299999997
155 1 5.5077296699999998 6.8468306800000001 6.7436875799999996
156 3 10.887828150000001 9.9637482500000001 0.51092815999999996
157 1 11.78841776 10.322043069999999 0.44704989000000001
158 1 11.02688182 9.2051906700000004 1.0976661299999999
159 3 3.93073389 4.1645674499999998 5.7137877000000001
160 1 4.6884062999999996 3.5788913299999998 5.5644605800000004
161 1 4.2956948500000003 4.7644888099999996 6.3801669700000003

163
examples/PACKAGES/pace/compute/latte_cell_0.xyz Normal file
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@ -0,0 +1,163 @@
161
Lattice="12.0 0.0 0.0 0.0 12.0 0.0 0.0 0.0 12.0" Properties=species:S:1:pos:R:3 pbc="T T T"
O 1.26880968 2.00799384 2.74468299
H 1.53430682 2.06387665 3.71056269
H 1.78482796 2.67550034 2.22688472
H 1.56251195 1.10891269 2.39781152
H 11.61728216 5.71881094 2.47320460
N 6.55018656 4.74395668 3.65260255
H 6.45648953 4.15716730 2.69752680
N 2.08355610 1.59406078 8.54980476
H 1.10411625 1.49717716 8.15078792
H 2.60115534 2.29459604 7.95374187
H 1.98177233 2.01940664 9.51282394
H 0.99333338 3.69839073 8.19039479
O 4.94840710 5.36455014 9.16152503
H 9.07161706 9.37484540 4.22764624
N 0.30864419 7.71366575 2.92749956
H 0.47661671 10.18072110 3.71160091
H 1.07465334 7.82269220 3.57714669
H 0.38402250 8.37704933 2.17484371
H 11.43541341 7.79037360 3.40402455
O 6.15703846 10.25988474 3.50899568
H 5.59322244 9.56329447 3.14465590
N 1.77855690 7.63125793 9.14884523
H 2.55940486 6.96832838 9.30697002
H 2.12441551 8.45479870 8.64286229
H 1.04552782 7.16977228 8.58942450
H 0.34824446 10.17844028 9.16294638
O 5.96388304 10.72370940 9.45688039
H 6.58908357 10.92648611 8.79819258
N 7.10658904 1.83029753 3.34525436
H 6.92293050 1.84650221 4.30890371
H 8.07804336 1.93030522 3.20895214
H 5.67953736 10.47183163 4.32443905
H 6.82999417 0.95850113 2.98152882
N 11.38380535 4.63012252 2.53936884
H 0.37927047 4.19432163 2.59073807
O 5.23764101 1.91523463 9.72406364
H 4.78872025 2.70369365 9.56981423
H 9.81299067 9.20751407 4.08265499
H 4.79808795 1.14034947 9.67399628
H 5.44558456 2.01021000 10.62077351
O 0.90954339 4.62400932 8.31081106
H 11.90973532 4.74838140 8.25006246
N 7.32234245 7.58664570 3.02452265
H 7.44703622 8.31696467 3.71480033
H 6.90738053 7.93850210 2.17237687
H 5.55428685 5.11760658 3.76552520
H 6.81243095 6.77788116 3.39732325
N 0.29575823 11.04303794 3.10161425
H 0.86490722 11.83879228 3.63899745
O 6.85201686 8.08463693 8.87628788
H 7.33514301 7.42634987 9.38216748
H 6.79196133 7.75954772 7.97161748
H 3.89904877 6.42834904 8.88324096
H 5.95997296 9.93297232 9.47466547
O 11.40365898 10.37196036 9.27660922
H 10.98366636 9.51571998 9.14787573
O 1.52232797 5.33273311 0.57537606
H 2.38151140 5.72519912 0.77945296
H 0.92079957 6.09312823 0.62203253
O 11.23490924 2.91533552 6.75850641
H 10.79234019 2.97552251 5.90000184
H 10.75124206 2.18961560 7.18074015
O 11.39027944 7.34628556 6.72582995
H 10.92025679 6.69831954 7.27766966
H 11.12238028 7.06320210 5.83941078
O 8.46843195 10.71736286 10.60018556
H 8.56722016 11.42046608 11.25794033
H 9.08031098 10.04804949 10.94065170
O 6.58517573 9.99406234 6.55746149
H 7.02763258 10.76096604 6.17233337
H 5.74193274 10.38458392 6.82288230
O 1.76005464 1.01771919 5.49267877
H 1.97042091 1.01748419 6.44297037
H 1.42973007 0.11076352 5.34706449
H 2.61130613 9.70341237 10.45030683
O 3.05086908 10.48131334 10.08518931
H 3.00326932 10.93357295 9.36521210
O 6.46315322 8.76520583 11.96784797
H 6.45068084 9.65965953 11.58895602
H 5.66116297 8.35357377 11.63844333
O 1.17459993 5.24206908 5.10014497
H 1.31932881 5.52363924 6.01289663
H 0.58053835 4.48981346 5.23255650
O 6.72755497 0.78840875 7.38172809
H 6.38879656 1.54670982 6.86345204
H 7.67917840 0.94039024 7.26494610
O 8.54766572 0.00647503 5.04505141
H 8.87362909 11.10484108 4.86018079
H 8.04775976 0.20198361 4.23573994
O 1.28950300 8.42800979 11.82038504
H 1.47666664 8.10878664 10.87290333
H 2.10220669 8.19476202 0.29510553
O 9.67979076 6.42073355 4.34691506
H 8.92715301 6.72940235 3.79741224
H 10.20024126 5.91677392 3.66976111
O 3.57411616 6.70410217 3.88254785
H 2.88948995 6.15605298 4.29808481
H 4.36137077 6.43047324 4.38049654
O 4.75065560 11.44185335 1.12537088
H 4.08611928 10.74852367 1.19233471
H 5.50353016 10.96568825 0.73651277
O 9.52545264 4.89944439 8.37322841
H 8.78859598 4.35080439 8.66328314
H 9.61490675 4.60849115 7.45400687
O 4.19707467 1.34592128 3.67401439
H 4.94370120 0.74406281 3.51406800
H 4.19055349 1.77303760 2.79630494
O 1.88232618 11.95451227 0.60024434
H 2.04645873 11.02454723 0.38329541
H 1.15184937 0.17494341 11.99928285
O 3.75938422 11.01685511 6.45620508
H 3.21254143 10.45537470 5.88949171
H 3.41660269 10.82155767 7.32965639
O 9.70398414 3.95001545 11.89474325
H 10.46166606 3.91631180 11.28543523
H 10.09834695 4.40269974 0.68193008
O 8.56395964 3.51695075 5.62241042
H 8.39666503 2.62622147 5.26381643
H 7.96953714 4.08250598 5.00494074
O 9.67362450 0.48030482 7.92575778
H 9.61319804 11.88341918 7.16809240
H 9.97840503 11.90238635 8.63894187
O 3.94241531 6.96502967 11.60258943
H 4.27671527 6.84600490 10.67022522
H 4.65706385 6.51294615 0.09115988
O 3.05701732 9.66319585 3.66112506
H 2.54004901 9.57433550 2.84440476
H 2.93148744 8.78098072 4.04252342
O 7.45496127 5.84308508 11.01138472
H 8.16758841 5.46391828 10.47644287
H 6.71355737 5.83938184 10.36109975
O 9.80291393 7.95789017 10.21404942
H 10.38910242 8.34006414 10.87949429
H 9.06376120 7.63923741 10.75692887
O 4.49634356 4.10679358 11.73387805
H 4.54737279 4.95779709 11.19223377
H 5.35888184 4.17561117 0.20355937
O 9.59234481 7.34180146 1.34856172
H 8.87155933 7.47768372 2.05040471
H 9.04432217 7.27322008 0.54011714
O 7.03509631 3.22348773 0.70708240
H 7.17844705 4.13403143 1.01841097
H 7.77878544 2.78888884 1.15838887
O 9.21241078 0.48085900 1.21751966
H 9.66204365 11.65727108 1.45318397
H 9.94048839 1.11619136 1.18684594
O 1.19704207 9.58599592 6.61908889
H 0.25606413 9.67373665 6.83193409
H 1.26900519 8.62493549 6.54801125
O 0.78256134 2.60406093 11.45340836
H 0.61502181 3.56074060 11.40300991
H 1.55655312 2.54573688 10.86673303
O 5.86279361 7.12170548 5.89173203
H 6.34324107 7.94001367 6.08558403
H 5.50772967 6.84683068 6.74368758
O 10.88782815 9.96374825 0.51092816
H 11.78841776 10.32204307 0.44704989
H 11.02688182 9.20519067 1.09766613
O 3.93073389 4.16456745 5.71378770
H 4.68840630 3.57889133 5.56446058
H 4.29569485 4.76448881 6.38016697

81
examples/PACKAGES/pace/compute/log.5Dec23.compute.g++.1 Normal file
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LAMMPS (21 Nov 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
#info all out log
units metal
atom_style atomic
boundary p p p
atom_modify map hash
boundary p p p
read_data latte_cell_0.data
Reading data file ...
orthogonal box = (0 0 0) to (12 12 12)
1 by 1 by 1 MPI processor grid
reading atoms ...
161 atoms
read_data CPU = 0.001 seconds
mass 1 1.00
mass 2 14.00
mass 3 15.999
# potential settings
pair_style zero 5.7
pair_coeff * *
compute pace all pace coupling_coefficients.yace 1 0
thermo 1
thermo_style custom step temp c_pace[1][183]
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.7
ghost atom cutoff = 7.7
binsize = 3.85, bins = 4 4 4
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
(2) compute pace, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.993 | 6.993 | 6.993 Mbytes
Step Temp c_pace[1][183]
0 0 8.6885642
Loop time of 1.217e-06 on 1 procs for 0 steps with 161 atoms
164.3% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.217e-06 | | |100.00
Nlocal: 161 ave 161 max 161 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1754 ave 1754 max 1754 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 14230 ave 14230 max 14230 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 28460 ave 28460 max 28460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28460
Ave neighs/atom = 176.77019
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

81
examples/PACKAGES/pace/compute/log.5Dec23.compute.g++.4 Normal file
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LAMMPS (21 Nov 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
#info all out log
units metal
atom_style atomic
boundary p p p
atom_modify map hash
boundary p p p
read_data latte_cell_0.data
Reading data file ...
orthogonal box = (0 0 0) to (12 12 12)
1 by 2 by 2 MPI processor grid
reading atoms ...
161 atoms
read_data CPU = 0.001 seconds
mass 1 1.00
mass 2 14.00
mass 3 15.999
# potential settings
pair_style zero 5.7
pair_coeff * *
compute pace all pace coupling_coefficients.yace 1 0
thermo 1
thermo_style custom step temp c_pace[1][183]
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.7
ghost atom cutoff = 7.7
binsize = 3.85, bins = 4 4 4
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
(2) compute pace, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.97 | 6.97 | 6.971 Mbytes
Step Temp c_pace[1][183]
0 0 8.6885642
Loop time of 1.979e-06 on 4 procs for 0 steps with 161 atoms
164.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.979e-06 | | |100.00
Nlocal: 40.25 ave 44 max 35 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Nghost: 1134.5 ave 1159 max 1117 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Neighs: 3557.5 ave 4115 max 3189 min
Histogram: 2 0 0 0 0 1 0 0 0 1
FullNghs: 7115 ave 7755 max 6158 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 28460
Ave neighs/atom = 176.77019
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

1
examples/PACKAGES/sna_nnn_slcsa/Zr_mm.eam.fs Symbolic link
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../../../potentials/Zr_mm.eam.fs

879
examples/PACKAGES/sna_nnn_slcsa/data.zr_cell Normal file
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# Hcp Zr with box vectors H1=[2-1-10], H2=[-12-10], H3=[0001].
864 atoms
1 atom types
0.000000000000 19.374000000000 xlo xhi
0.000000000000 33.556752345839 ylo yhi
0.000000000000 30.846000000000 zlo zhi
Masses
1 91.22400000 # Zr
Atoms # atomic
1 1 0.000000000000 1.864264019213 2.570500000000
2 1 0.000000000000 0.000000000000 0.000000000000
3 1 1.614500000000 4.660660048033 2.570500000000
4 1 1.614500000000 2.796396028820 0.000000000000
5 1 3.229000000000 1.864264019213 2.570500000000
6 1 3.229000000000 0.000000000000 0.000000000000
7 1 4.843500000000 4.660660048033 2.570500000000
8 1 4.843500000000 2.796396028820 0.000000000000
9 1 6.458000000000 1.864264019213 2.570500000000
10 1 6.458000000000 0.000000000000 0.000000000000
11 1 8.072500000000 4.660660048033 2.570500000000
12 1 8.072500000000 2.796396028820 0.000000000000
13 1 9.687000000000 1.864264019213 2.570500000000
14 1 9.687000000000 0.000000000000 0.000000000000
15 1 11.301500000000 4.660660048033 2.570500000000
16 1 11.301500000000 2.796396028820 0.000000000000
17 1 12.916000000000 1.864264019213 2.570500000000
18 1 12.916000000000 0.000000000000 0.000000000000
19 1 14.530500000000 4.660660048033 2.570500000000
20 1 14.530500000000 2.796396028820 0.000000000000
21 1 16.145000000000 1.864264019213 2.570500000000
22 1 16.145000000000 0.000000000000 0.000000000000
23 1 17.759500000000 4.660660048033 2.570500000000
24 1 17.759500000000 2.796396028820 0.000000000000
25 1 0.000000000000 7.457056076853 2.570500000000
26 1 0.000000000000 5.592792057640 0.000000000000
27 1 1.614500000000 10.253452105673 2.570500000000
28 1 1.614500000000 8.389188086460 0.000000000000
29 1 3.229000000000 7.457056076853 2.570500000000
30 1 3.229000000000 5.592792057640 0.000000000000
31 1 4.843500000000 10.253452105673 2.570500000000
32 1 4.843500000000 8.389188086460 0.000000000000
33 1 6.458000000000 7.457056076853 2.570500000000
34 1 6.458000000000 5.592792057640 0.000000000000
35 1 8.072500000000 10.253452105673 2.570500000000
36 1 8.072500000000 8.389188086460 0.000000000000
37 1 9.687000000000 7.457056076853 2.570500000000
38 1 9.687000000000 5.592792057640 0.000000000000
39 1 11.301500000000 10.253452105673 2.570500000000
40 1 11.301500000000 8.389188086460 0.000000000000
41 1 12.916000000000 7.457056076853 2.570500000000
42 1 12.916000000000 5.592792057640 0.000000000000
43 1 14.530500000000 10.253452105673 2.570500000000
44 1 14.530500000000 8.389188086460 0.000000000000
45 1 16.145000000000 7.457056076853 2.570500000000
46 1 16.145000000000 5.592792057640 0.000000000000
47 1 17.759500000000 10.253452105673 2.570500000000
48 1 17.759500000000 8.389188086460 0.000000000000
49 1 0.000000000000 13.049848134493 2.570500000000
50 1 0.000000000000 11.185584115280 0.000000000000
51 1 1.614500000000 15.846244163313 2.570500000000
52 1 1.614500000000 13.981980144100 0.000000000000
53 1 3.229000000000 13.049848134493 2.570500000000
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830 1 9.687000000000 22.371168230560 25.705000000000
831 1 11.301500000000 27.031828278593 28.275500000000
832 1 11.301500000000 25.167564259380 25.705000000000
833 1 12.916000000000 24.235432249773 28.275500000000
834 1 12.916000000000 22.371168230560 25.705000000000
835 1 14.530500000000 27.031828278593 28.275500000000
836 1 14.530500000000 25.167564259380 25.705000000000
837 1 16.145000000000 24.235432249773 28.275500000000
838 1 16.145000000000 22.371168230560 25.705000000000
839 1 17.759500000000 27.031828278593 28.275500000000
840 1 17.759500000000 25.167564259380 25.705000000000
841 1 0.000000000000 29.828224307413 28.275500000000
842 1 0.000000000000 27.963960288200 25.705000000000
843 1 1.614500000000 32.624620336233 28.275500000000
844 1 1.614500000000 30.760356317019 25.705000000000
845 1 3.229000000000 29.828224307413 28.275500000000
846 1 3.229000000000 27.963960288200 25.705000000000
847 1 4.843500000000 32.624620336233 28.275500000000
848 1 4.843500000000 30.760356317019 25.705000000000
849 1 6.458000000000 29.828224307413 28.275500000000
850 1 6.458000000000 27.963960288200 25.705000000000
851 1 8.072500000000 32.624620336233 28.275500000000
852 1 8.072500000000 30.760356317019 25.705000000000
853 1 9.687000000000 29.828224307413 28.275500000000
854 1 9.687000000000 27.963960288200 25.705000000000
855 1 11.301500000000 32.624620336233 28.275500000000
856 1 11.301500000000 30.760356317019 25.705000000000
857 1 12.916000000000 29.828224307413 28.275500000000
858 1 12.916000000000 27.963960288200 25.705000000000
859 1 14.530500000000 32.624620336233 28.275500000000
860 1 14.530500000000 30.760356317019 25.705000000000
861 1 16.145000000000 29.828224307413 28.275500000000
862 1 16.145000000000 27.963960288200 25.705000000000
863 1 17.759500000000 32.624620336233 28.275500000000
864 1 17.759500000000 30.760356317019 25.705000000000

55
examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lda_scalings.dat Normal file
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@ -0,0 +1,55 @@
0.65552758 -0.08218108 -0.23122826
2.03065849 0.46494117 0.87297750
-15.80180341 1.50484584 0.31669351
0.06060238 -0.47589059 -0.41017499
4.23928030 -2.27982958 4.87969884
-1.09746642 -1.28258171 2.03459312
5.48480653 -0.66345012 3.18471732
-1.57479966 0.17478998 -0.17156696
3.85779786 1.59890578 1.78936017
-1.14469715 -2.15823271 2.14353632
5.97160056 0.11573423 0.97653410
4.44645807 -0.15365582 -0.08773622
3.09452721 0.32439223 1.19779688
-1.22585061 -0.32185613 0.03949731
0.44816997 -1.11182687 0.26222208
0.19532128 0.30397832 -0.57154050
5.52432571 -0.76685448 0.32647935
6.37957282 -0.96148815 1.53439397
2.73798648 -0.69516327 1.73607004
0.94755899 0.41154702 -0.14095753
1.50733544 1.22254481 0.26284605
0.98313431 -1.24195379 0.59009611
-0.76518592 0.11605047 -0.00304658
-0.68335076 0.48935564 -0.53834507
1.86534260 -0.49032664 -0.06298849
1.52931829 0.64853878 -0.56286214
2.64217062 -1.37348638 0.22526281
0.18023516 0.03439864 0.77624538
2.02366558 0.35432524 0.76748492
0.80982907 0.31806067 0.08774175
1.57388194 -1.07822533 0.15886237
0.41345498 0.38916338 -0.29917607
-0.24819893 0.13763422 0.45471609
-2.27933523 -0.01771636 -0.20567577
1.52275665 0.35306670 0.21266257
0.28547991 1.05230832 1.16641438
0.97147437 -0.63973458 -0.37994470
0.48124764 0.03483500 -0.01982056
0.74502588 0.14367872 -0.24443596
0.48813660 0.15632903 -0.88469078
0.04886450 0.00882595 -0.47920447
0.03103900 -0.15091487 -0.41193682
-0.10106190 0.14911569 0.10727243
-0.15552036 -0.49286545 -0.04644942
0.27304084 0.35638954 1.13331445
0.57788886 -0.50269555 0.09110942
0.36780762 -0.08710371 -0.28478716
1.01678932 -0.42099561 -0.07317253
0.06561086 -0.27253002 -0.05366136
0.22266923 0.19999531 -0.30017173
-0.18666193 0.02576273 0.27752106
-0.76718071 0.61299522 0.58296511
0.60978530 0.04962900 -0.32796430
-0.11572649 0.03034386 -0.83005753
0.12675714 0.00004617 -0.37078106

1
examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_bias.dat Normal file
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@ -0,0 +1 @@
-6.32012657 5.62127377 1.19871662 -0.49986382

4
examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_decision.dat Normal file
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@ -0,0 +1,4 @@
-0.42810669 1.25467216 0.93144383
0.09624929 -0.80420088 0.48996738
-0.09865949 0.39991755 -0.69233982
0.43051689 -0.85038883 -0.72907140

20
examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/mahalanobis_file.dat Normal file
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@ -0,0 +1,20 @@
5.0540
-23.8329 4.6638 3.9805
1.1377 0.1077 -0.0171
0.1077 0.8846 -0.2577
-0.0171 -0.2577 0.6783
5.2340
-21.2853 -6.1583 1.7948
1.7124 0.0341 0.1966
0.0341 0.6453 0.2880
0.1966 0.2880 1.8991
5.0360
-23.1593 1.3059 -5.7549
0.7496 -0.0806 -0.1101
-0.0806 1.1178 0.1667
-0.1101 0.1667 0.6711
7.9940
68.1971 0.1604 -0.0067
0.9663 -0.1846 0.6622
-0.1846 8.2371 0.9841
0.6622 0.9841 5.9601

55
examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/mean_descriptor.dat Normal file
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@ -0,0 +1,55 @@
137.71497059
0.36342014
-2.78949838
1.75623090
-4.86893969
-2.31918628
-3.01873942
59.70217846
-8.31239311
-1.05113276
-4.08948813
11.70560234
17.48710737
42.43158755
-6.27727395
-1.46675636
-3.40739849
1.58674150
13.02515977
5.67885926
6.45692906
4.69273492
21.59764216
-7.68805780
-4.37357550
-5.79764719
0.53149261
-0.00723980
-2.47811316
-0.34939237
-4.59425510
-4.44056296
107.64051985
-9.32851480
-6.62214151
-5.69590145
22.80361437
9.47641390
2.25214024
-0.19403065
3.05386205
12.91756406
135.15381317
-9.93292065
-3.73311129
10.67039500
9.60945072
-0.03566872
21.97944941
6.70251772
74.60284853
-5.99090678
0.21877973
-1.19909174
1.37424965

57
examples/PACKAGES/sna_nnn_slcsa/in.slcsa Normal file
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@ -0,0 +1,57 @@
variable trequis equal 750.0
variable prequis_low equal 0.0
variable prequis_high equal 25.0e4
variable equilSteps equal 200
variable runSteps equal 2000
variable freqdump equal 200
variable pstime equal step*dt
variable sxx equal 1.e-4*pxx
variable syy equal 1.e-4*pyy
variable szz equal 1.e-4*pzz
variable sxy equal 1.e-4*pxy
variable sxz equal 1.e-4*pxz
variable syz equal 1.e-4*pyz
variable TK equal temp
variable PE equal pe
variable KE equal ke
variable V equal vol
dimension 3
boundary p p p
units metal
atom_style atomic
read_data data.zr_cell
replicate 1 5 5
change_box all triclinic
pair_style hybrid/overlay zero 9.0 eam/fs
pair_coeff * * zero
pair_coeff * * eam/fs Zr_mm.eam.fs Zr
timestep 0.002
thermo 50
thermo_style custom step pe ke temp vol pxx pyy pzz pxy pyz pxz
# fix extra all print 50 "${pstime} ${TK} ${PE} ${KE} ${V} ${sxx} ${syy} ${szz} ${sxy} ${sxz} ${syz}" file thermo_global_npt_low_temperature_Zr_hcp.dat
velocity all create ${trequis} 42345 dist gaussian
# 1st step : compute the bispectrum on 24 nearest neighbors
compute bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.25
# 2nd step : perform dimension reduction + logistic regression
compute slcsa all slcsa/atom 8 4 dir.slcsa/mean_descriptor.dat dir.slcsa/lda_scalings.dat dir.slcsa/lr_decision.dat dir.slcsa/lr_bias.dat dir.slcsa/mahalanobis_file.dat c_bnnn[*]
#dump d1 all custom ${freqdump} slcsa_demo.dump id x y z c_slcsa[*]
# for testing only. in production use dump as shown above
compute max_slcsa all reduce max c_slcsa[*]
compute min_slcsa all reduce min c_slcsa[*]
thermo_style custom step pe ke temp c_max_slcsa[*] c_min_slcsa[*]
#fix 1 all nvt temp ${trequis} ${trequis} 0.100
fix 1 all npt temp ${trequis} ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0
run ${equilSteps}

180
examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.1 Normal file
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@ -0,0 +1,180 @@
LAMMPS (21 Nov 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
variable trequis equal 750.0
variable prequis_low equal 0.0
variable prequis_high equal 25.0e4
variable equilSteps equal 200
variable runSteps equal 2000
variable freqdump equal 200
variable pstime equal step*dt
variable sxx equal 1.e-4*pxx
variable syy equal 1.e-4*pyy
variable szz equal 1.e-4*pzz
variable sxy equal 1.e-4*pxy
variable sxz equal 1.e-4*pxz
variable syz equal 1.e-4*pyz
variable TK equal temp
variable PE equal pe
variable KE equal ke
variable V equal vol
dimension 3
boundary p p p
units metal
atom_style atomic
read_data data.zr_cell
Reading data file ...
orthogonal box = (0 0 0) to (19.374 33.556752 30.846)
1 by 1 by 1 MPI processor grid
reading atoms ...
864 atoms
read_data CPU = 0.002 seconds
replicate 1 5 5
Replication is creating a 1x5x5 = 25 times larger system...
orthogonal box = (0 0 0) to (19.374 167.78376 154.23)
1 by 1 by 1 MPI processor grid
21600 atoms
replicate CPU = 0.001 seconds
change_box all triclinic
Changing box ...
triclinic box = (0 0 0) to (19.374 167.78376 154.23) with tilt (0 0 0)
pair_style hybrid/overlay zero 9.0 eam/fs
pair_coeff * * zero
pair_coeff * * eam/fs Zr_mm.eam.fs Zr
Reading eam/fs potential file Zr_mm.eam.fs with DATE: 2007-06-11
timestep 0.002
thermo 50
thermo_style custom step pe ke temp vol pxx pyy pzz pxy pyz pxz
# fix extra all print 50 "${pstime} ${TK} ${PE} ${KE} ${V} ${sxx} ${syy} ${szz} ${sxy} ${sxz} ${syz}" file thermo_global_npt_low_temperature_Zr_hcp.dat
velocity all create ${trequis} 42345 dist gaussian
velocity all create 750 42345 dist gaussian
# 1st step : compute the bispectrum on 24 nearest neighbors
compute bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.25
# 2nd step : perform dimension reduction + logistic regression
compute slcsa all slcsa/atom 8 4 dir.slcsa/mean_descriptor.dat dir.slcsa/lda_scalings.dat dir.slcsa/lr_decision.dat dir.slcsa/lr_bias.dat dir.slcsa/mahalanobis_file.dat c_bnnn[*]
Files used:
database mean descriptor: dir.slcsa/mean_descriptor.dat
lda scalings : dir.slcsa/lda_scalings.dat
lr decision : dir.slcsa/lr_decision.dat
lr bias : dir.slcsa/lr_bias.dat
maha stats : dir.slcsa/mahalanobis_file.dat
For class 0 maha threshold = 5.054
mean B:
-23.8329
4.6638
3.9805
icov:
1.1377 0.1077 -0.0171
0.1077 0.8846 -0.2577
-0.0171 -0.2577 0.6783
For class 1 maha threshold = 5.234
mean B:
-21.2853
-6.1583
1.7948
icov:
1.7124 0.0341 0.1966
0.0341 0.6453 0.288
0.1966 0.288 1.8991
For class 2 maha threshold = 5.036
mean B:
-23.1593
1.3059
-5.7549
icov:
0.7496 -0.0806 -0.1101
-0.0806 1.1178 0.1667
-0.1101 0.1667 0.6711
For class 3 maha threshold = 7.994
mean B:
68.1971
0.1604
-0.0067
icov:
0.9663 -0.1846 0.6622
-0.1846 8.2371 0.9841
0.6622 0.9841 5.9601
#dump d1 all custom ${freqdump} slcsa_demo.dump id x y z c_slcsa[*]
# for testing only. in production use dump as shown above
compute max_slcsa all reduce max c_slcsa[*]
compute min_slcsa all reduce min c_slcsa[*]
thermo_style custom step pe ke temp c_max_slcsa[*] c_min_slcsa[*]
#fix 1 all nvt temp ${trequis} ${trequis} 0.100
fix 1 all npt temp ${trequis} ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0
fix 1 all npt temp 750 ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0
fix 1 all npt temp 750 750 0.100 tri ${prequis_low} ${prequis_low} 1.0
fix 1 all npt temp 750 750 0.100 tri 0 ${prequis_low} 1.0
fix 1 all npt temp 750 750 0.100 tri 0 0 1.0
run ${equilSteps}
run 200
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 11
ghost atom cutoff = 11
binsize = 5.5, bins = 4 31 29
3 neighbor lists, perpetual/occasional/extra = 2 1 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/tri
bin: standard
(2) pair eam/fs, perpetual, trim from (1)
attributes: half, newton on, cut 9.6
pair build: trim
stencil: none
bin: none
(3) compute sna/atom, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 31.9 | 31.9 | 31.9 Mbytes
Step PotEng KinEng Temp c_max_slcsa[1] c_max_slcsa[2] c_max_slcsa[3] c_max_slcsa[4] c_max_slcsa[5] c_min_slcsa[1] c_min_slcsa[2] c_min_slcsa[3] c_min_slcsa[4] c_min_slcsa[5]
0 -143297.23 2093.9174 750 7.6195146 15.787294 1.2169942 111.01919 2 7.6195146 15.787294 1.2169942 111.01919 2
50 -142154.08 1007.7164 360.9442 8.8091564 19.23244 4.2093382 113.87959 2 5.0327148 9.6817454 0.02610585 106.71863 2
100 -142365.33 1406.6559 503.83647 8.6272189 17.908949 2.9294666 113.75167 2 6.2058895 11.913521 0.033775944 108.66893 2
150 -142188.18 1432.0075 512.91691 8.6441961 18.176321 2.9277374 114.27958 2 5.5899425 10.521867 0.014919473 108.14526 2
200 -142000.4 1481.7247 530.72462 8.5895692 18.65646 3.1725758 114.55015 2 5.5955774 10.776385 0.061469343 108.35384 2
Loop time of 36.3759 on 1 procs for 200 steps with 21600 atoms
Performance: 0.950 ns/day, 25.261 hours/ns, 5.498 timesteps/s, 118.760 katom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 9.0837 | 9.0837 | 9.0837 | 0.0 | 24.97
Neigh | 0.52896 | 0.52896 | 0.52896 | 0.0 | 1.45
Comm | 0.045416 | 0.045416 | 0.045416 | 0.0 | 0.12
Output | 26.548 | 26.548 | 26.548 | 0.0 | 72.98
Modify | 0.1493 | 0.1493 | 0.1493 | 0.0 | 0.41
Other | | 0.02088 | | | 0.06
Nlocal: 21600 ave 21600 max 21600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 36674 ave 36674 max 36674 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.61729e+06 ave 2.61729e+06 max 2.61729e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 5.24007e+06 ave 5.24007e+06 max 5.24007e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5240069
Ave neighs/atom = 242.59579
Neighbor list builds = 4
Dangerous builds = 0
Total wall time: 0:00:43

180
examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.4 Normal file
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@ -0,0 +1,180 @@
LAMMPS (21 Nov 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
variable trequis equal 750.0
variable prequis_low equal 0.0
variable prequis_high equal 25.0e4
variable equilSteps equal 200
variable runSteps equal 2000
variable freqdump equal 200
variable pstime equal step*dt
variable sxx equal 1.e-4*pxx
variable syy equal 1.e-4*pyy
variable szz equal 1.e-4*pzz
variable sxy equal 1.e-4*pxy
variable sxz equal 1.e-4*pxz
variable syz equal 1.e-4*pyz
variable TK equal temp
variable PE equal pe
variable KE equal ke
variable V equal vol
dimension 3
boundary p p p
units metal
atom_style atomic
read_data data.zr_cell
Reading data file ...
orthogonal box = (0 0 0) to (19.374 33.556752 30.846)
1 by 2 by 2 MPI processor grid
reading atoms ...
864 atoms
read_data CPU = 0.002 seconds
replicate 1 5 5
Replication is creating a 1x5x5 = 25 times larger system...
orthogonal box = (0 0 0) to (19.374 167.78376 154.23)
1 by 2 by 2 MPI processor grid
21600 atoms
replicate CPU = 0.001 seconds
change_box all triclinic
Changing box ...
triclinic box = (0 0 0) to (19.374 167.78376 154.23) with tilt (0 0 0)
pair_style hybrid/overlay zero 9.0 eam/fs
pair_coeff * * zero
pair_coeff * * eam/fs Zr_mm.eam.fs Zr
Reading eam/fs potential file Zr_mm.eam.fs with DATE: 2007-06-11
timestep 0.002
thermo 50
thermo_style custom step pe ke temp vol pxx pyy pzz pxy pyz pxz
# fix extra all print 50 "${pstime} ${TK} ${PE} ${KE} ${V} ${sxx} ${syy} ${szz} ${sxy} ${sxz} ${syz}" file thermo_global_npt_low_temperature_Zr_hcp.dat
velocity all create ${trequis} 42345 dist gaussian
velocity all create 750 42345 dist gaussian
# 1st step : compute the bispectrum on 24 nearest neighbors
compute bnnn all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.25
# 2nd step : perform dimension reduction + logistic regression
compute slcsa all slcsa/atom 8 4 dir.slcsa/mean_descriptor.dat dir.slcsa/lda_scalings.dat dir.slcsa/lr_decision.dat dir.slcsa/lr_bias.dat dir.slcsa/mahalanobis_file.dat c_bnnn[*]
Files used:
database mean descriptor: dir.slcsa/mean_descriptor.dat
lda scalings : dir.slcsa/lda_scalings.dat
lr decision : dir.slcsa/lr_decision.dat
lr bias : dir.slcsa/lr_bias.dat
maha stats : dir.slcsa/mahalanobis_file.dat
For class 0 maha threshold = 5.054
mean B:
-23.8329
4.6638
3.9805
icov:
1.1377 0.1077 -0.0171
0.1077 0.8846 -0.2577
-0.0171 -0.2577 0.6783
For class 1 maha threshold = 5.234
mean B:
-21.2853
-6.1583
1.7948
icov:
1.7124 0.0341 0.1966
0.0341 0.6453 0.288
0.1966 0.288 1.8991
For class 2 maha threshold = 5.036
mean B:
-23.1593
1.3059
-5.7549
icov:
0.7496 -0.0806 -0.1101
-0.0806 1.1178 0.1667
-0.1101 0.1667 0.6711
For class 3 maha threshold = 7.994
mean B:
68.1971
0.1604
-0.0067
icov:
0.9663 -0.1846 0.6622
-0.1846 8.2371 0.9841
0.6622 0.9841 5.9601
#dump d1 all custom ${freqdump} slcsa_demo.dump id x y z c_slcsa[*]
# for testing only. in production use dump as shown above
compute max_slcsa all reduce max c_slcsa[*]
compute min_slcsa all reduce min c_slcsa[*]
thermo_style custom step pe ke temp c_max_slcsa[*] c_min_slcsa[*]
#fix 1 all nvt temp ${trequis} ${trequis} 0.100
fix 1 all npt temp ${trequis} ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0
fix 1 all npt temp 750 ${trequis} 0.100 tri ${prequis_low} ${prequis_low} 1.0
fix 1 all npt temp 750 750 0.100 tri ${prequis_low} ${prequis_low} 1.0
fix 1 all npt temp 750 750 0.100 tri 0 ${prequis_low} 1.0
fix 1 all npt temp 750 750 0.100 tri 0 0 1.0
run ${equilSteps}
run 200
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 11
ghost atom cutoff = 11
binsize = 5.5, bins = 4 31 29
3 neighbor lists, perpetual/occasional/extra = 2 1 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/tri
bin: standard
(2) pair eam/fs, perpetual, trim from (1)
attributes: half, newton on, cut 9.6
pair build: trim
stencil: none
bin: none
(3) compute sna/atom, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.26 | 11.45 | 11.64 Mbytes
Step PotEng KinEng Temp c_max_slcsa[1] c_max_slcsa[2] c_max_slcsa[3] c_max_slcsa[4] c_max_slcsa[5] c_min_slcsa[1] c_min_slcsa[2] c_min_slcsa[3] c_min_slcsa[4] c_min_slcsa[5]
0 -143297.23 2093.9174 750 7.6195146 15.787294 1.2169942 111.01919 2 7.6195146 15.787294 1.2169942 111.01919 2
50 -142154.08 1007.7164 360.9442 8.8091564 19.23244 4.2093382 113.87959 2 5.0327148 9.6817454 0.02610585 106.71863 2
100 -142365.33 1406.6559 503.83647 8.6272189 17.908949 2.9294666 113.75167 2 6.2058895 11.913521 0.033775944 108.66893 2
150 -142188.18 1432.0075 512.91691 8.6441961 18.176321 2.9277374 114.27958 2 5.5899425 10.521867 0.014919473 108.14526 2
200 -142000.4 1481.7247 530.72462 8.5895692 18.65646 3.1725758 114.55015 2 5.5955774 10.776385 0.061469343 108.35384 2
Loop time of 9.81677 on 4 procs for 200 steps with 21600 atoms
Performance: 3.521 ns/day, 6.817 hours/ns, 20.373 timesteps/s, 440.063 katom-step/s
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.6508 | 2.6589 | 2.6698 | 0.5 | 27.09
Neigh | 0.1516 | 0.15276 | 0.15406 | 0.3 | 1.56
Comm | 0.047132 | 0.058969 | 0.066095 | 3.2 | 0.60
Output | 6.8886 | 6.8886 | 6.8886 | 0.0 | 70.17
Modify | 0.046437 | 0.04661 | 0.046825 | 0.1 | 0.47
Other | | 0.01091 | | | 0.11
Nlocal: 5400 ave 5416 max 5393 min
Histogram: 2 1 0 0 0 0 0 0 0 1
Nghost: 12902.8 ave 12911 max 12888 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 654322 ave 655602 max 650912 min
Histogram: 1 0 0 0 0 0 0 0 0 3
FullNghs: 1.31002e+06 ave 1.31507e+06 max 1.30683e+06 min
Histogram: 1 1 0 1 0 0 0 0 0 1
Total # of neighbors = 5240065
Ave neighs/atom = 242.5956
Neighbor list builds = 4
Dangerous builds = 0
Total wall time: 0:00:11